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 2rck_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKLNLSTEPc DVSDIEcISK ATQVFLDNTY QGIPEYNIKK LDPITIPSLE DATA SEQUENCE KSIEKINLNV RYNNLKVTGF KNQKISHFTL VRDTKAVNFK TKVNFTAEGK DATA SEQUENCE LVIELPKSSK TYTGEVTIEA SAEGGAAYSY SVKTDDKGVE HYEAGPETVS DATA SEQUENCE cEIFGEPTLS VSSTLEDALK LDSDFKKIFT EYGKQLTEGR KQTAcRIVET DATA SEQUENCE VYAVSVHNIR AAARILPKSA Y 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.597 174.600 -0.005 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 2 K N 1.907 122.304 120.400 -0.005 0.000 2.097 2 K HA -0.184 4.136 4.320 0.001 0.000 0.223 2 K C 0.852 177.449 176.600 -0.006 0.000 1.049 2 K CA 1.911 58.195 56.287 -0.005 0.000 0.956 2 K CB -1.553 30.944 32.500 -0.004 0.000 0.746 2 K HN 0.583 nan 8.250 nan 0.000 0.461 3 L N 2.751 123.971 121.223 -0.006 0.000 2.449 3 L HA 0.253 4.594 4.340 0.001 0.000 0.255 3 L C -0.896 175.969 176.870 -0.007 0.000 1.167 3 L CA -0.415 54.421 54.840 -0.007 0.000 1.090 3 L CB -0.468 41.588 42.059 -0.006 0.000 1.385 3 L HN 0.143 nan 8.230 nan 0.000 0.411 4 N N 2.081 120.775 118.700 -0.008 0.000 2.406 4 N HA 0.196 4.937 4.740 0.001 0.000 0.251 4 N C 0.252 175.755 175.510 -0.012 0.000 1.069 4 N CA -0.268 52.776 53.050 -0.010 0.000 0.947 4 N CB 0.758 39.239 38.487 -0.011 0.000 1.111 4 N HN 0.269 nan 8.380 nan 0.000 0.497 5 L N 1.573 122.789 121.223 -0.012 0.000 2.700 5 L HA 0.279 4.620 4.340 0.001 0.000 0.234 5 L C 0.121 176.982 176.870 -0.016 0.000 1.156 5 L CA 0.159 54.990 54.840 -0.014 0.000 0.946 5 L CB -1.270 40.782 42.059 -0.012 0.000 1.216 5 L HN 0.384 nan 8.230 nan 0.000 0.493 6 S N 0.382 116.073 115.700 -0.015 0.000 2.525 6 S HA 0.056 4.527 4.470 0.001 0.000 0.285 6 S C 0.823 175.410 174.600 -0.022 0.000 1.283 6 S CA 0.187 58.378 58.200 -0.016 0.000 1.072 6 S CB 0.768 63.961 63.200 -0.013 0.000 0.867 6 S HN 0.360 nan 8.310 nan 0.000 0.492 7 T N 2.788 117.327 114.554 -0.024 0.000 2.898 7 T HA 0.270 4.621 4.350 0.001 0.000 0.301 7 T C -0.254 174.426 174.700 -0.033 0.000 1.049 7 T CA -0.345 61.736 62.100 -0.032 0.000 1.095 7 T CB 0.061 68.910 68.868 -0.033 0.000 0.976 7 T HN 0.779 nan 8.240 nan 0.000 0.539 8 E N 2.414 122.586 120.200 -0.046 0.000 2.407 8 E HA 0.465 4.815 4.350 0.001 0.000 0.279 8 E C -2.997 173.555 176.600 -0.080 0.000 1.012 8 E CA -2.140 54.231 56.400 -0.048 0.000 0.800 8 E CB 0.006 29.684 29.700 -0.037 0.000 1.276 8 E HN 0.352 nan 8.360 nan 0.000 0.452 9 P HA 0.005 nan 4.420 nan 0.000 0.266 9 P C -0.635 176.494 177.300 -0.284 0.000 1.186 9 P CA -0.136 62.875 63.100 -0.148 0.000 0.767 9 P CB 0.332 31.984 31.700 -0.080 0.000 0.820 10 c N 2.184 120.567 118.600 -0.363 0.000 2.539 10 c HA 0.174 4.745 4.570 0.001 0.000 0.392 10 c C 0.824 174.540 174.090 -0.623 0.000 1.269 10 c CA -0.415 55.692 56.329 -0.371 0.000 2.250 10 c CB -0.071 42.275 42.510 -0.273 0.000 2.584 10 c HN 0.604 nan 8.230 nan 0.000 0.589 11 D N 1.168 121.338 120.400 -0.384 0.000 2.341 11 D HA 0.097 4.738 4.640 0.001 0.000 0.245 11 D C 1.002 177.206 176.300 -0.160 0.000 1.106 11 D CA -0.208 53.624 54.000 -0.280 0.000 0.905 11 D CB 1.366 42.102 40.800 -0.107 0.000 1.202 11 D HN 0.343 nan 8.370 nan 0.000 0.426 12 V N 2.814 122.723 119.914 -0.008 0.000 2.594 12 V HA -0.225 3.896 4.120 0.001 0.000 0.253 12 V C 2.201 178.314 176.094 0.031 0.000 1.069 12 V CA 2.036 64.369 62.300 0.054 0.000 1.082 12 V CB -0.924 30.984 31.823 0.142 0.000 0.680 12 V HN 0.652 nan 8.190 nan 0.000 0.469 13 S N -1.028 114.684 115.700 0.021 0.000 2.593 13 S HA 0.022 4.492 4.470 0.001 0.000 0.217 13 S C 0.819 175.416 174.600 -0.005 0.000 0.966 13 S CA 0.161 58.371 58.200 0.016 0.000 0.914 13 S CB -0.266 62.945 63.200 0.018 0.000 0.776 13 S HN 0.523 nan 8.310 nan 0.000 0.523 14 D N 1.787 122.167 120.400 -0.035 0.000 2.563 14 D HA 0.277 4.917 4.640 0.001 0.000 0.222 14 D C 0.936 177.197 176.300 -0.065 0.000 1.145 14 D CA -0.402 53.563 54.000 -0.058 0.000 1.001 14 D CB -0.232 40.511 40.800 -0.094 0.000 1.049 14 D HN 0.127 nan 8.370 nan 0.000 0.515 15 I N 1.998 122.549 120.570 -0.032 0.000 2.193 15 I HA -0.201 3.970 4.170 0.001 0.000 0.240 15 I C 2.243 178.294 176.117 -0.111 0.000 1.084 15 I CA 0.890 62.181 61.300 -0.014 0.000 1.365 15 I CB -0.405 37.628 38.000 0.055 0.000 1.064 15 I HN 0.462 nan 8.210 nan 0.000 0.410 16 E N 0.478 120.623 120.200 -0.092 0.000 2.267 16 E HA -0.255 4.096 4.350 0.001 0.000 0.197 16 E C 2.297 178.799 176.600 -0.163 0.000 0.998 16 E CA 1.163 57.490 56.400 -0.121 0.000 0.830 16 E CB -1.293 28.364 29.700 -0.072 0.000 0.751 16 E HN 0.507 nan 8.360 nan 0.000 0.491 17 c N 0.705 119.211 118.600 -0.156 0.000 2.486 17 c HA 0.085 4.656 4.570 0.001 0.000 0.279 17 c C 2.683 176.638 174.090 -0.225 0.000 1.302 17 c CA 0.137 56.368 56.329 -0.163 0.000 1.720 17 c CB -0.942 41.483 42.510 -0.141 0.000 2.030 17 c HN 0.424 nan 8.230 nan 0.000 0.490 18 I N 0.353 120.756 120.570 -0.278 0.000 2.406 18 I HA -0.095 4.075 4.170 0.001 0.000 0.249 18 I C 2.815 178.512 176.117 -0.700 0.000 1.122 18 I CA 1.438 62.527 61.300 -0.351 0.000 1.431 18 I CB -0.669 37.207 38.000 -0.208 0.000 1.087 18 I HN 0.328 nan 8.210 nan 0.000 0.424 19 S N 1.091 116.207 115.700 -0.973 0.000 2.359 19 S HA -0.268 4.203 4.470 0.001 0.000 0.224 19 S C 2.092 176.382 174.600 -0.517 0.000 1.035 19 S CA 1.948 59.473 58.200 -1.126 0.000 1.018 19 S CB -0.111 62.697 63.200 -0.653 0.000 0.876 19 S HN 0.213 nan 8.310 nan 0.000 0.448 20 K N 1.316 121.521 120.400 -0.325 0.000 2.097 20 K HA 0.206 4.527 4.320 0.001 0.000 0.205 20 K C 1.954 178.466 176.600 -0.147 0.000 1.050 20 K CA 1.371 57.549 56.287 -0.181 0.000 0.938 20 K CB -0.814 31.607 32.500 -0.131 0.000 0.718 20 K HN 0.324 nan 8.250 nan 0.000 0.442 21 A N -0.326 122.388 122.820 -0.175 0.000 1.930 21 A HA -0.114 4.206 4.320 0.001 0.000 0.217 21 A C 2.169 179.706 177.584 -0.078 0.000 1.175 21 A CA 2.105 54.077 52.037 -0.109 0.000 0.627 21 A CB -1.052 17.874 19.000 -0.124 0.000 0.815 21 A HN 0.420 nan 8.150 nan 0.000 0.443 22 T N -0.382 114.064 114.554 -0.181 0.000 2.684 22 T HA -0.205 4.146 4.350 0.001 0.000 0.267 22 T C 2.099 176.788 174.700 -0.019 0.000 1.036 22 T CA 1.844 63.861 62.100 -0.138 0.000 1.148 22 T CB -0.249 68.455 68.868 -0.274 0.000 0.863 22 T HN 0.575 nan 8.240 nan 0.000 0.436 23 Q N 0.829 120.595 119.800 -0.057 0.000 2.050 23 Q HA -0.076 4.264 4.340 0.001 0.000 0.202 23 Q C 2.266 178.297 176.000 0.052 0.000 0.980 23 Q CA 1.441 57.250 55.803 0.009 0.000 0.840 23 Q CB -0.720 28.009 28.738 -0.015 0.000 0.898 23 Q HN 0.374 nan 8.270 nan 0.000 0.424 24 V N 0.649 120.586 119.914 0.039 0.000 2.332 24 V HA -0.246 3.875 4.120 0.001 0.000 0.248 24 V C 2.024 178.166 176.094 0.080 0.000 1.055 24 V CA 2.009 64.338 62.300 0.048 0.000 1.038 24 V CB -0.848 30.991 31.823 0.027 0.000 0.651 24 V HN 0.439 nan 8.190 nan 0.000 0.450 25 F N 0.441 120.376 119.950 -0.025 0.000 2.046 25 F HA -0.198 4.330 4.527 0.001 0.000 0.297 25 F C 2.119 177.929 175.800 0.017 0.000 1.123 25 F CA 1.805 59.797 58.000 -0.014 0.000 1.199 25 F CB -0.375 38.609 39.000 -0.026 0.000 0.972 25 F HN 0.009 nan 8.300 nan 0.000 0.474 26 L N 0.121 121.426 121.223 0.137 0.000 1.990 26 L HA -0.289 4.052 4.340 0.001 0.000 0.213 26 L C 2.148 179.062 176.870 0.073 0.000 1.072 26 L CA 1.790 56.679 54.840 0.081 0.000 0.755 26 L CB -1.008 41.147 42.059 0.160 0.000 0.889 26 L HN 0.124 nan 8.230 nan 0.000 0.432 27 D N -0.182 120.277 120.400 0.098 0.000 2.265 27 D HA -0.141 4.500 4.640 0.001 0.000 0.208 27 D C 1.287 177.663 176.300 0.127 0.000 0.977 27 D CA 1.040 55.141 54.000 0.168 0.000 0.871 27 D CB -0.250 40.613 40.800 0.106 0.000 0.925 27 D HN 0.423 nan 8.370 nan 0.000 0.485 28 N N -0.539 118.121 118.700 -0.066 0.000 2.234 28 N HA 0.033 4.774 4.740 0.001 0.000 0.227 28 N C 0.499 175.815 175.510 -0.322 0.000 1.151 28 N CA 0.261 53.211 53.050 -0.168 0.000 0.865 28 N CB 1.173 39.594 38.487 -0.111 0.000 1.066 28 N HN 0.202 nan 8.380 nan 0.000 0.515 29 T N -3.378 110.948 114.554 -0.380 0.000 3.087 29 T HA 0.012 4.363 4.350 0.001 0.000 0.283 29 T C 1.481 176.010 174.700 -0.285 0.000 0.956 29 T CA -0.421 61.429 62.100 -0.417 0.000 0.894 29 T CB -0.669 67.776 68.868 -0.704 0.000 1.160 29 T HN 0.202 nan 8.240 nan 0.000 0.532 30 Y N 2.411 122.645 120.300 -0.110 0.000 2.421 30 Y HA 0.057 4.607 4.550 0.001 0.000 0.292 30 Y C 2.343 178.227 175.900 -0.026 0.000 1.136 30 Y CA 0.815 58.889 58.100 -0.044 0.000 1.255 30 Y CB -0.536 37.927 38.460 0.005 0.000 0.991 30 Y HN 0.276 nan 8.280 nan 0.000 0.552 31 Q N 2.183 121.677 119.800 -0.509 0.000 2.436 31 Q HA 0.169 4.510 4.340 0.001 0.000 0.209 31 Q C 0.957 176.885 176.000 -0.120 0.000 0.965 31 Q CA 1.006 56.655 55.803 -0.257 0.000 0.910 31 Q CB -0.672 27.846 28.738 -0.367 0.000 0.980 31 Q HN 0.636 nan 8.270 nan 0.000 0.491 32 G N 1.009 109.738 108.800 -0.117 0.000 2.721 32 G HA2 -0.143 3.818 3.960 0.001 0.000 0.686 32 G HA3 -0.143 3.818 3.960 0.001 0.000 0.686 32 G C -0.754 174.110 174.900 -0.059 0.000 1.236 32 G CA -0.271 44.795 45.100 -0.057 0.000 0.786 32 G HN 0.318 nan 8.290 nan 0.000 0.616 33 I N 3.356 123.919 120.570 -0.011 0.000 2.623 33 I HA 0.246 4.416 4.170 0.001 0.000 0.275 33 I C -1.486 174.654 176.117 0.039 0.000 1.108 33 I CA -2.036 59.279 61.300 0.026 0.000 1.120 33 I CB 2.192 40.246 38.000 0.090 0.000 1.249 33 I HN 0.358 nan 8.210 nan 0.000 0.500 34 P HA -0.063 nan 4.420 nan 0.000 0.229 34 P C 0.929 178.193 177.300 -0.062 0.000 1.160 34 P CA 1.075 64.168 63.100 -0.012 0.000 0.777 34 P CB 0.457 32.144 31.700 -0.023 0.000 0.814 35 E N -0.797 119.316 120.200 -0.145 0.000 2.204 35 E HA -0.156 4.195 4.350 0.001 0.000 0.195 35 E C 0.572 176.859 176.600 -0.522 0.000 0.990 35 E CA 1.218 57.405 56.400 -0.355 0.000 0.821 35 E CB -0.679 28.732 29.700 -0.483 0.000 0.750 35 E HN 0.439 nan 8.360 nan 0.000 0.477 36 Y N -0.569 119.740 120.300 0.014 0.000 2.720 36 Y HA 0.273 4.824 4.550 0.001 0.000 0.268 36 Y C 0.320 176.238 175.900 0.030 0.000 1.142 36 Y CA -0.578 57.533 58.100 0.019 0.000 1.193 36 Y CB 0.060 38.535 38.460 0.024 0.000 1.176 36 Y HN -0.102 nan 8.280 nan 0.000 0.542 37 N N 0.565 119.343 118.700 0.130 0.000 2.782 37 N HA -0.221 4.520 4.740 0.001 0.000 0.251 37 N C -0.965 174.675 175.510 0.217 0.000 1.101 37 N CA 0.482 53.625 53.050 0.155 0.000 0.764 37 N CB -1.398 37.176 38.487 0.146 0.000 1.122 37 N HN 0.428 nan 8.380 nan 0.000 0.561 38 I N 0.947 121.618 120.570 0.168 0.000 2.315 38 I HA 0.167 4.338 4.170 0.001 0.000 0.291 38 I C 0.699 176.889 176.117 0.123 0.000 1.006 38 I CA -0.414 60.980 61.300 0.157 0.000 1.265 38 I CB 0.983 39.049 38.000 0.111 0.000 1.387 38 I HN -0.027 nan 8.210 nan 0.000 0.475 39 K N 5.739 126.231 120.400 0.154 0.000 2.118 39 K HA 0.354 4.675 4.320 0.001 0.000 0.264 39 K C -0.130 176.492 176.600 0.038 0.000 1.000 39 K CA -0.904 55.426 56.287 0.071 0.000 0.929 39 K CB 0.897 33.422 32.500 0.041 0.000 1.021 39 K HN 0.375 nan 8.250 nan 0.000 0.463 40 K N 1.945 122.353 120.400 0.014 0.000 2.448 40 K HA -0.024 4.297 4.320 0.001 0.000 0.278 40 K C 0.412 177.023 176.600 0.017 0.000 1.009 40 K CA 0.236 56.533 56.287 0.018 0.000 0.995 40 K CB 0.586 33.096 32.500 0.016 0.000 0.917 40 K HN 0.374 nan 8.250 nan 0.000 0.481 41 L N 1.809 123.068 121.223 0.059 0.000 2.749 41 L HA 0.191 4.532 4.340 0.001 0.000 0.242 41 L C -0.589 176.327 176.870 0.077 0.000 1.103 41 L CA 0.625 55.481 54.840 0.028 0.000 0.906 41 L CB 0.680 42.773 42.059 0.057 0.000 1.228 41 L HN 0.546 nan 8.230 nan 0.000 0.517 42 D N 0.297 120.803 120.400 0.176 0.000 2.591 42 D HA 0.253 4.893 4.640 0.001 0.000 0.222 42 D C -2.811 173.609 176.300 0.201 0.000 1.360 42 D CA -1.233 52.871 54.000 0.174 0.000 0.967 42 D CB 2.192 43.060 40.800 0.113 0.000 1.456 42 D HN -0.154 nan 8.370 nan 0.000 0.588 43 P HA 0.339 nan 4.420 nan 0.000 0.272 43 P C -0.337 176.995 177.300 0.054 0.000 1.223 43 P CA -0.517 62.636 63.100 0.087 0.000 0.784 43 P CB 1.439 33.182 31.700 0.071 0.000 0.923 44 I N 0.780 121.363 120.570 0.022 0.000 2.498 44 I HA 0.274 4.445 4.170 0.001 0.000 0.290 44 I C -0.733 175.370 176.117 -0.023 0.000 1.032 44 I CA -0.414 60.871 61.300 -0.025 0.000 1.073 44 I CB 1.943 39.885 38.000 -0.097 0.000 1.251 44 I HN 0.150 nan 8.210 nan 0.000 0.426 45 T N 8.184 122.726 114.554 -0.019 0.000 2.744 45 T HA 0.483 4.834 4.350 0.001 0.000 0.291 45 T C 0.033 174.717 174.700 -0.026 0.000 0.957 45 T CA -0.183 61.911 62.100 -0.010 0.000 1.002 45 T CB 0.434 69.303 68.868 0.002 0.000 0.919 45 T HN 0.325 nan 8.240 nan 0.000 0.468 46 I N 6.724 127.278 120.570 -0.026 0.000 2.308 46 I HA 0.182 4.353 4.170 0.001 0.000 0.293 46 I C -1.470 174.649 176.117 0.003 0.000 1.078 46 I CA -2.185 59.099 61.300 -0.026 0.000 1.292 46 I CB 1.363 39.340 38.000 -0.040 0.000 1.423 46 I HN 0.418 nan 8.210 nan 0.000 0.493 47 P HA -0.151 nan 4.420 nan 0.000 0.216 47 P C 0.264 177.583 177.300 0.031 0.000 1.153 47 P CA 1.143 64.252 63.100 0.014 0.000 0.858 47 P CB 0.279 31.981 31.700 0.003 0.000 0.789 48 S N -2.006 113.714 115.700 0.033 0.000 2.533 48 S HA 0.593 5.064 4.470 0.001 0.000 0.271 48 S C -2.072 172.567 174.600 0.064 0.000 1.143 48 S CA -0.543 57.690 58.200 0.054 0.000 0.891 48 S CB 0.512 63.735 63.200 0.037 0.000 1.105 48 S HN -0.202 nan 8.310 nan 0.000 0.468 49 L N 3.837 125.127 121.223 0.111 0.000 2.534 49 L HA 0.471 4.812 4.340 0.001 0.000 0.259 49 L C -0.497 176.476 176.870 0.172 0.000 1.108 49 L CA 0.028 54.947 54.840 0.131 0.000 0.905 49 L CB 1.202 43.349 42.059 0.146 0.000 1.138 49 L HN 0.764 nan 8.230 nan 0.000 0.475 50 E N 2.485 122.746 120.200 0.101 0.000 2.349 50 E HA 0.640 4.990 4.350 0.001 0.000 0.262 50 E C -0.326 176.324 176.600 0.083 0.000 1.088 50 E CA -0.533 55.914 56.400 0.079 0.000 0.899 50 E CB 1.567 31.294 29.700 0.044 0.000 1.044 50 E HN 0.228 nan 8.360 nan 0.000 0.420 51 K N 0.683 121.125 120.400 0.070 0.000 2.589 51 K HA 0.310 4.630 4.320 0.001 0.000 0.265 51 K C -1.967 174.661 176.600 0.047 0.000 0.935 51 K CA -0.502 55.825 56.287 0.068 0.000 0.850 51 K CB 2.031 34.597 32.500 0.109 0.000 1.372 51 K HN 0.441 nan 8.250 nan 0.000 0.420 52 S N 4.818 120.539 115.700 0.034 0.000 2.736 52 S HA 0.448 4.919 4.470 0.001 0.000 0.285 52 S C -0.715 173.890 174.600 0.009 0.000 1.163 52 S CA -0.888 57.324 58.200 0.021 0.000 1.025 52 S CB 0.440 63.648 63.200 0.013 0.000 1.030 52 S HN 0.464 nan 8.310 nan 0.000 0.486 53 I N 3.325 123.895 120.570 0.001 0.000 2.301 53 I HA 0.487 4.658 4.170 0.001 0.000 0.292 53 I C 0.346 176.433 176.117 -0.050 0.000 1.046 53 I CA -0.604 60.680 61.300 -0.027 0.000 1.282 53 I CB -0.004 37.974 38.000 -0.037 0.000 1.409 53 I HN 0.711 nan 8.210 nan 0.000 0.484 54 E N 5.831 126.001 120.200 -0.050 0.000 2.283 54 E HA 0.325 4.676 4.350 0.001 0.000 0.267 54 E C -0.150 176.394 176.600 -0.093 0.000 1.045 54 E CA -0.625 55.739 56.400 -0.060 0.000 0.884 54 E CB 1.406 31.084 29.700 -0.037 0.000 1.106 54 E HN 0.521 nan 8.360 nan 0.000 0.408 55 K N 3.412 123.750 120.400 -0.103 0.000 2.437 55 K HA 0.160 4.481 4.320 0.001 0.000 0.205 55 K C 1.226 177.756 176.600 -0.118 0.000 1.026 55 K CA 0.020 56.259 56.287 -0.081 0.000 1.153 55 K CB -0.380 32.090 32.500 -0.051 0.000 0.863 55 K HN 0.642 nan 8.250 nan 0.000 0.502 56 I N 0.217 120.651 120.570 -0.228 0.000 3.123 56 I HA -0.294 3.876 4.170 0.001 0.000 0.285 56 I C -0.277 175.773 176.117 -0.112 0.000 1.297 56 I CA 0.867 61.995 61.300 -0.288 0.000 1.404 56 I CB -0.631 37.077 38.000 -0.487 0.000 1.089 56 I HN 0.358 nan 8.210 nan 0.000 0.522 57 N N 1.144 119.808 118.700 -0.060 0.000 2.714 57 N HA -0.215 4.526 4.740 0.001 0.000 0.252 57 N C -0.668 174.855 175.510 0.021 0.000 1.014 57 N CA 1.218 54.263 53.050 -0.009 0.000 0.735 57 N CB -0.760 37.733 38.487 0.010 0.000 0.924 57 N HN 0.545 nan 8.380 nan 0.000 0.540 58 L N 0.927 122.161 121.223 0.019 0.000 2.493 58 L HA 0.478 4.819 4.340 0.001 0.000 0.265 58 L C -1.423 175.475 176.870 0.046 0.000 0.954 58 L CA -0.713 54.160 54.840 0.056 0.000 0.844 58 L CB 1.803 43.902 42.059 0.065 0.000 1.302 58 L HN -0.032 nan 8.230 nan 0.000 0.405 59 N N 3.667 122.399 118.700 0.054 0.000 2.362 59 N HA 0.681 5.421 4.740 0.001 0.000 0.298 59 N C -1.166 174.363 175.510 0.033 0.000 1.048 59 N CA -0.398 52.674 53.050 0.037 0.000 0.858 59 N CB 2.638 41.139 38.487 0.025 0.000 1.218 59 N HN 0.481 nan 8.380 nan 0.000 0.488 60 V N 0.393 120.317 119.914 0.017 0.000 2.588 60 V HA 0.684 4.805 4.120 0.001 0.000 0.304 60 V C -0.564 175.484 176.094 -0.076 0.000 1.042 60 V CA -0.845 61.425 62.300 -0.050 0.000 0.877 60 V CB 1.796 33.591 31.823 -0.048 0.000 0.996 60 V HN 0.715 nan 8.190 nan 0.000 0.425 61 R N 4.644 125.049 120.500 -0.159 0.000 2.483 61 R HA 0.524 4.865 4.340 0.001 0.000 0.303 61 R C -1.935 174.261 176.300 -0.174 0.000 0.987 61 R CA -0.567 55.483 56.100 -0.083 0.000 0.881 61 R CB 1.555 31.839 30.300 -0.027 0.000 1.177 61 R HN 0.850 nan 8.270 nan 0.000 0.451 62 Y N 2.584 122.905 120.300 0.036 0.000 2.327 62 Y HA 0.300 4.851 4.550 0.001 0.000 0.336 62 Y C 0.149 176.065 175.900 0.027 0.000 1.035 62 Y CA -0.189 57.932 58.100 0.035 0.000 1.165 62 Y CB 1.301 39.787 38.460 0.043 0.000 1.181 62 Y HN 0.518 nan 8.280 nan 0.000 0.494 63 N N 2.040 120.829 118.700 0.148 0.000 2.314 63 N HA 0.264 5.004 4.740 0.001 0.000 0.304 63 N C -1.170 174.391 175.510 0.086 0.000 1.073 63 N CA -1.104 52.001 53.050 0.092 0.000 0.822 63 N CB 0.888 39.405 38.487 0.049 0.000 1.280 63 N HN 0.629 nan 8.380 nan 0.000 0.489 64 N N 0.834 119.572 118.700 0.062 0.000 2.666 64 N HA -0.205 4.536 4.740 0.001 0.000 0.274 64 N C -1.219 174.327 175.510 0.061 0.000 1.043 64 N CA 0.097 53.176 53.050 0.049 0.000 0.782 64 N CB -0.678 37.831 38.487 0.037 0.000 0.912 64 N HN 0.398 nan 8.380 nan 0.000 0.556 65 L N 1.027 122.288 121.223 0.064 0.000 2.325 65 L HA 0.131 4.472 4.340 0.001 0.000 0.284 65 L C 0.848 177.746 176.870 0.046 0.000 1.089 65 L CA -0.087 54.794 54.840 0.067 0.000 0.836 65 L CB 0.650 42.741 42.059 0.054 0.000 1.184 65 L HN 0.224 nan 8.230 nan 0.000 0.444 66 K N 3.614 124.050 120.400 0.059 0.000 2.284 66 K HA 0.347 4.668 4.320 0.001 0.000 0.287 66 K C -0.967 175.681 176.600 0.080 0.000 1.081 66 K CA -0.479 55.842 56.287 0.056 0.000 0.910 66 K CB 0.798 33.333 32.500 0.057 0.000 1.088 66 K HN 0.316 nan 8.250 nan 0.000 0.478 67 V N 4.455 124.411 119.914 0.071 0.000 2.394 67 V HA 0.321 4.442 4.120 0.001 0.000 0.282 67 V C -0.019 176.176 176.094 0.167 0.000 1.031 67 V CA -0.694 61.680 62.300 0.124 0.000 0.881 67 V CB 1.227 33.070 31.823 0.033 0.000 0.982 67 V HN 0.962 nan 8.190 nan 0.000 0.451 68 T N 0.583 115.272 114.554 0.226 0.000 2.907 68 T HA 0.803 5.154 4.350 0.001 0.000 0.292 68 T C 0.623 175.463 174.700 0.233 0.000 1.043 68 T CA 0.043 62.257 62.100 0.191 0.000 1.003 68 T CB 2.024 70.964 68.868 0.120 0.000 1.084 68 T HN 1.374 nan 8.240 nan 0.000 0.483 69 G N 0.410 109.303 108.800 0.156 0.000 2.380 69 G HA2 -0.195 3.766 3.960 0.001 0.000 0.197 69 G HA3 -0.195 3.766 3.960 0.001 0.000 0.197 69 G C 0.556 175.450 174.900 -0.011 0.000 1.001 69 G CA -0.092 45.044 45.100 0.061 0.000 0.668 69 G HN 0.614 nan 8.290 nan 0.000 0.483 70 F N 2.580 122.542 119.950 0.021 0.000 2.269 70 F HA 0.011 4.539 4.527 0.001 0.000 0.301 70 F C 2.765 178.515 175.800 -0.084 0.000 1.082 70 F CA 1.981 59.982 58.000 0.002 0.000 1.360 70 F CB -0.004 39.000 39.000 0.006 0.000 1.041 70 F HN 0.451 nan 8.300 nan 0.000 0.512 71 K N -0.018 120.313 120.400 -0.115 0.000 2.160 71 K HA -0.212 4.109 4.320 0.001 0.000 0.206 71 K C 0.970 177.431 176.600 -0.232 0.000 1.047 71 K CA 1.942 57.937 56.287 -0.486 0.000 0.930 71 K CB -0.502 31.277 32.500 -1.201 0.000 0.720 71 K HN 0.214 nan 8.250 nan 0.000 0.450 72 N N 2.146 120.765 118.700 -0.136 0.000 2.383 72 N HA -0.050 4.691 4.740 0.001 0.000 0.192 72 N C -0.096 175.396 175.510 -0.030 0.000 1.141 72 N CA 0.198 53.203 53.050 -0.075 0.000 0.851 72 N CB 0.240 38.686 38.487 -0.068 0.000 0.976 72 N HN 0.580 nan 8.380 nan 0.000 0.465 73 Q N 0.842 120.638 119.800 -0.006 0.000 2.352 73 Q HA 0.187 4.528 4.340 0.001 0.000 0.260 73 Q C -0.628 175.424 176.000 0.086 0.000 0.976 73 Q CA 0.065 55.890 55.803 0.037 0.000 0.881 73 Q CB 0.961 29.750 28.738 0.084 0.000 1.235 73 Q HN -0.250 nan 8.270 nan 0.000 0.419 74 K N 3.861 124.326 120.400 0.109 0.000 2.426 74 K HA 0.418 4.739 4.320 0.001 0.000 0.254 74 K C -0.482 176.219 176.600 0.168 0.000 0.936 74 K CA -0.797 55.557 56.287 0.112 0.000 0.801 74 K CB 1.733 34.279 32.500 0.076 0.000 1.139 74 K HN 0.723 nan 8.250 nan 0.000 0.424 75 I N 2.189 122.865 120.570 0.176 0.000 2.683 75 I HA -0.179 3.992 4.170 0.001 0.000 0.286 75 I C 1.377 177.624 176.117 0.217 0.000 1.175 75 I CA 0.819 62.265 61.300 0.245 0.000 1.429 75 I CB 0.545 38.667 38.000 0.203 0.000 1.371 75 I HN 0.700 nan 8.210 nan 0.000 0.569 76 S N 3.634 119.498 115.700 0.273 0.000 2.549 76 S HA 0.152 4.623 4.470 0.001 0.000 0.225 76 S C 0.075 174.844 174.600 0.281 0.000 1.039 76 S CA -0.309 58.029 58.200 0.230 0.000 0.942 76 S CB 0.110 63.437 63.200 0.212 0.000 0.881 76 S HN 0.797 nan 8.310 nan 0.000 0.503 77 H N -0.665 118.542 119.070 0.227 0.000 3.085 77 H HA 0.608 5.164 4.556 0.001 0.000 0.356 77 H C -2.285 173.244 175.328 0.334 0.000 1.178 77 H CA -0.813 55.362 56.048 0.213 0.000 1.214 77 H CB 1.598 31.440 29.762 0.133 0.000 1.881 77 H HN 0.149 nan 8.280 nan 0.000 0.538 78 F N 3.606 123.306 119.950 -0.416 0.000 2.915 78 F HA 0.374 4.902 4.527 0.001 0.000 0.350 78 F C -1.393 174.225 175.800 -0.303 0.000 1.248 78 F CA -0.096 57.818 58.000 -0.144 0.000 1.084 78 F CB 1.845 40.827 39.000 -0.031 0.000 1.391 78 F HN 0.555 nan 8.300 nan 0.000 0.548 79 T N 6.626 120.931 114.554 -0.415 0.000 2.824 79 T HA 0.601 4.951 4.350 0.001 0.000 0.280 79 T C -1.317 173.220 174.700 -0.273 0.000 0.995 79 T CA -0.443 61.546 62.100 -0.185 0.000 1.009 79 T CB 1.364 70.253 68.868 0.035 0.000 0.955 79 T HN 0.574 nan 8.240 nan 0.000 0.452 80 L N 4.710 125.897 121.223 -0.060 0.000 2.471 80 L HA 0.559 4.900 4.340 0.001 0.000 0.263 80 L C -1.037 175.839 176.870 0.010 0.000 0.985 80 L CA -0.652 54.174 54.840 -0.023 0.000 0.868 80 L CB 1.080 43.208 42.059 0.116 0.000 1.203 80 L HN 0.385 nan 8.230 nan 0.000 0.429 81 V N 5.522 125.429 119.914 -0.013 0.000 2.405 81 V HA 0.218 4.339 4.120 0.001 0.000 0.264 81 V C 1.412 177.519 176.094 0.023 0.000 1.048 81 V CA -0.141 62.162 62.300 0.005 0.000 0.966 81 V CB 0.944 32.763 31.823 -0.008 0.000 1.015 81 V HN 0.816 nan 8.190 nan 0.000 0.477 82 R N 2.687 123.207 120.500 0.033 0.000 2.148 82 R HA -0.111 4.230 4.340 0.001 0.000 0.223 82 R C 1.276 177.604 176.300 0.046 0.000 1.088 82 R CA 1.412 57.539 56.100 0.045 0.000 0.985 82 R CB 0.154 30.482 30.300 0.046 0.000 0.880 82 R HN 0.792 nan 8.270 nan 0.000 0.451 83 D N -0.394 120.028 120.400 0.036 0.000 2.084 83 D HA -0.125 4.516 4.640 0.001 0.000 0.194 83 D C 1.573 177.899 176.300 0.044 0.000 0.990 83 D CA 2.340 56.361 54.000 0.036 0.000 0.826 83 D CB -0.014 40.801 40.800 0.026 0.000 0.971 83 D HN 0.357 nan 8.370 nan 0.000 0.453 84 T N -1.963 112.615 114.554 0.040 0.000 3.081 84 T HA 0.073 4.424 4.350 0.001 0.000 0.250 84 T C 0.561 175.307 174.700 0.077 0.000 1.100 84 T CA -0.212 61.917 62.100 0.049 0.000 1.038 84 T CB 0.209 69.093 68.868 0.027 0.000 0.962 84 T HN -0.091 nan 8.240 nan 0.000 0.516 85 K N 1.101 121.550 120.400 0.080 0.000 3.071 85 K HA -0.138 4.183 4.320 0.001 0.000 0.262 85 K C 0.183 176.830 176.600 0.078 0.000 0.977 85 K CA 0.721 57.076 56.287 0.113 0.000 0.721 85 K CB -2.500 30.113 32.500 0.188 0.000 1.293 85 K HN 0.753 nan 8.250 nan 0.000 0.475 86 A N 0.415 123.232 122.820 -0.004 0.000 2.354 86 A HA 0.469 4.790 4.320 0.001 0.000 0.281 86 A C 0.417 177.886 177.584 -0.192 0.000 1.174 86 A CA -0.491 51.486 52.037 -0.100 0.000 0.828 86 A CB 0.756 19.712 19.000 -0.072 0.000 1.099 86 A HN 0.101 nan 8.150 nan 0.000 0.516 87 V N 3.912 123.580 119.914 -0.410 0.000 2.483 87 V HA 0.449 4.570 4.120 0.001 0.000 0.295 87 V C -0.093 175.679 176.094 -0.537 0.000 1.035 87 V CA -0.821 61.156 62.300 -0.540 0.000 0.896 87 V CB 1.637 33.012 31.823 -0.746 0.000 0.986 87 V HN 0.918 nan 8.190 nan 0.000 0.447 88 N N 3.996 122.456 118.700 -0.400 0.000 2.430 88 N HA 0.547 5.287 4.740 0.001 0.000 0.290 88 N C -1.433 174.003 175.510 -0.124 0.000 1.063 88 N CA -0.361 52.535 53.050 -0.257 0.000 0.883 88 N CB 2.171 40.573 38.487 -0.141 0.000 1.465 88 N HN 0.596 nan 8.380 nan 0.000 0.493 89 F N 0.907 120.797 119.950 -0.100 0.000 2.601 89 F HA 0.669 5.197 4.527 0.001 0.000 0.309 89 F C -1.069 174.865 175.800 0.224 0.000 1.089 89 F CA -0.898 57.157 58.000 0.090 0.000 0.940 89 F CB 1.385 40.458 39.000 0.121 0.000 1.273 89 F HN 0.045 nan 8.300 nan 0.000 0.450 90 K N 1.572 122.214 120.400 0.403 0.000 2.318 90 K HA 0.671 4.991 4.320 0.001 0.000 0.249 90 K C -1.026 175.872 176.600 0.496 0.000 0.942 90 K CA -0.931 55.533 56.287 0.295 0.000 0.808 90 K CB 2.388 34.976 32.500 0.146 0.000 1.189 90 K HN 0.885 nan 8.250 nan 0.000 0.428 91 T N -1.200 113.659 114.554 0.508 0.000 2.887 91 T HA 0.410 4.761 4.350 0.001 0.000 0.288 91 T C -0.491 174.396 174.700 0.312 0.000 1.021 91 T CA -1.083 61.278 62.100 0.435 0.000 1.000 91 T CB 1.431 70.599 68.868 0.499 0.000 1.034 91 T HN 0.342 nan 8.240 nan 0.000 0.467 92 K N 1.262 121.806 120.400 0.240 0.000 2.201 92 K HA 0.667 4.988 4.320 0.001 0.000 0.278 92 K C -1.050 175.624 176.600 0.124 0.000 1.027 92 K CA -0.817 55.596 56.287 0.210 0.000 0.909 92 K CB 1.794 34.409 32.500 0.192 0.000 1.062 92 K HN 0.469 nan 8.250 nan 0.000 0.465 93 V N 3.218 123.181 119.914 0.083 0.000 2.841 93 V HA 0.375 4.496 4.120 0.001 0.000 0.310 93 V C -1.742 174.333 176.094 -0.030 0.000 1.090 93 V CA -0.844 61.413 62.300 -0.071 0.000 0.930 93 V CB 2.217 33.823 31.823 -0.361 0.000 1.014 93 V HN 0.764 nan 8.190 nan 0.000 0.425 94 N N 5.790 124.444 118.700 -0.075 0.000 2.443 94 N HA 0.586 5.327 4.740 0.001 0.000 0.269 94 N C -1.011 174.464 175.510 -0.059 0.000 0.985 94 N CA -0.104 52.891 53.050 -0.091 0.000 0.921 94 N CB 1.629 40.074 38.487 -0.070 0.000 1.195 94 N HN 0.659 nan 8.380 nan 0.000 0.492 95 F N -1.065 118.820 119.950 -0.109 0.000 2.611 95 F HA 0.759 5.287 4.527 0.001 0.000 0.324 95 F C -0.261 175.551 175.800 0.020 0.000 1.061 95 F CA -0.831 57.147 58.000 -0.037 0.000 0.954 95 F CB 1.367 40.392 39.000 0.042 0.000 1.301 95 F HN -0.017 nan 8.300 nan 0.000 0.482 96 T N 1.602 116.318 114.554 0.269 0.000 2.824 96 T HA 0.742 5.093 4.350 0.001 0.000 0.282 96 T C -0.897 173.989 174.700 0.310 0.000 0.993 96 T CA -0.541 61.665 62.100 0.178 0.000 0.967 96 T CB 1.382 70.305 68.868 0.092 0.000 0.960 96 T HN 0.941 nan 8.240 nan 0.000 0.441 97 A N 2.965 125.950 122.820 0.276 0.000 2.304 97 A HA 0.716 5.036 4.320 0.001 0.000 0.314 97 A C -0.366 177.301 177.584 0.138 0.000 1.187 97 A CA -0.672 51.494 52.037 0.216 0.000 0.810 97 A CB 0.768 19.898 19.000 0.218 0.000 1.183 97 A HN 0.814 nan 8.150 nan 0.000 0.487 98 E N 2.492 122.761 120.200 0.115 0.000 2.191 98 E HA 0.626 4.977 4.350 0.001 0.000 0.263 98 E C 0.160 176.817 176.600 0.095 0.000 0.881 98 E CA -0.204 56.255 56.400 0.099 0.000 0.757 98 E CB 1.523 31.271 29.700 0.080 0.000 1.147 98 E HN 0.957 nan 8.360 nan 0.000 0.414 99 G N 3.226 112.091 108.800 0.109 0.000 2.604 99 G HA2 0.232 4.192 3.960 0.001 0.000 0.242 99 G HA3 0.232 4.192 3.960 0.001 0.000 0.242 99 G C -1.326 173.632 174.900 0.097 0.000 1.208 99 G CA -0.682 44.479 45.100 0.101 0.000 0.912 99 G HN 0.290 nan 8.290 nan 0.000 0.502 100 K N 0.108 120.560 120.400 0.088 0.000 2.138 100 K HA 0.640 4.961 4.320 0.001 0.000 0.263 100 K C -1.304 175.315 176.600 0.031 0.000 0.965 100 K CA -0.690 55.628 56.287 0.051 0.000 0.868 100 K CB 2.339 34.857 32.500 0.030 0.000 1.083 100 K HN 0.305 nan 8.250 nan 0.000 0.443 101 L N 2.736 123.941 121.223 -0.030 0.000 2.296 101 L HA 0.341 4.681 4.340 0.001 0.000 0.286 101 L C -1.092 175.712 176.870 -0.110 0.000 1.023 101 L CA -0.701 54.044 54.840 -0.159 0.000 0.812 101 L CB 1.714 43.661 42.059 -0.187 0.000 1.223 101 L HN 0.287 nan 8.230 nan 0.000 0.421 102 V N 6.290 126.128 119.914 -0.127 0.000 2.384 102 V HA 0.465 4.586 4.120 0.001 0.000 0.287 102 V C -0.023 176.033 176.094 -0.063 0.000 1.020 102 V CA -0.629 61.632 62.300 -0.065 0.000 0.850 102 V CB 1.421 33.218 31.823 -0.043 0.000 0.987 102 V HN 0.483 nan 8.190 nan 0.000 0.436 103 I N 4.367 124.935 120.570 -0.003 0.000 2.321 103 I HA 0.482 4.653 4.170 0.001 0.000 0.291 103 I C 0.218 176.389 176.117 0.088 0.000 0.998 103 I CA -0.290 61.040 61.300 0.051 0.000 1.227 103 I CB 1.523 39.567 38.000 0.073 0.000 1.368 103 I HN 0.701 nan 8.210 nan 0.000 0.466 104 E N 6.392 126.636 120.200 0.073 0.000 2.183 104 E HA 0.552 4.902 4.350 0.001 0.000 0.271 104 E C -0.976 175.683 176.600 0.099 0.000 0.919 104 E CA -0.676 55.761 56.400 0.062 0.000 0.781 104 E CB 2.475 32.191 29.700 0.026 0.000 1.140 104 E HN 0.410 nan 8.360 nan 0.000 0.402 105 L N 4.777 126.059 121.223 0.098 0.000 2.387 105 L HA 0.277 4.618 4.340 0.001 0.000 0.259 105 L C -2.016 174.891 176.870 0.061 0.000 1.050 105 L CA -1.530 53.375 54.840 0.110 0.000 0.922 105 L CB 1.058 43.218 42.059 0.169 0.000 1.280 105 L HN 0.351 nan 8.230 nan 0.000 0.449 106 P HA -0.144 nan 4.420 nan 0.000 0.218 106 P C 1.191 178.505 177.300 0.024 0.000 1.149 106 P CA 1.017 64.132 63.100 0.025 0.000 0.817 106 P CB 0.263 31.975 31.700 0.020 0.000 0.785 107 K N -0.509 119.910 120.400 0.032 0.000 2.288 107 K HA 0.076 4.396 4.320 0.001 0.000 0.201 107 K C 1.727 178.345 176.600 0.030 0.000 1.048 107 K CA 1.097 57.401 56.287 0.029 0.000 0.956 107 K CB -0.742 31.778 32.500 0.033 0.000 0.746 107 K HN 0.192 nan 8.250 nan 0.000 0.461 108 S N 0.120 115.843 115.700 0.039 0.000 2.535 108 S HA 0.047 4.518 4.470 0.001 0.000 0.214 108 S C 0.439 175.048 174.600 0.015 0.000 0.980 108 S CA -0.061 58.160 58.200 0.036 0.000 0.907 108 S CB 0.254 63.490 63.200 0.060 0.000 0.790 108 S HN 0.128 nan 8.310 nan 0.000 0.510 109 S N 1.039 116.744 115.700 0.008 0.000 3.698 109 S HA -0.141 4.330 4.470 0.001 0.000 0.338 109 S C -0.147 174.430 174.600 -0.039 0.000 1.089 109 S CA 0.742 58.935 58.200 -0.012 0.000 0.991 109 S CB -1.347 61.845 63.200 -0.013 0.000 0.909 109 S HN 0.610 nan 8.310 nan 0.000 0.485 110 K N 0.103 120.478 120.400 -0.042 0.000 2.281 110 K HA 0.732 5.053 4.320 0.001 0.000 0.242 110 K C -0.159 176.353 176.600 -0.147 0.000 0.971 110 K CA -0.683 55.529 56.287 -0.125 0.000 0.834 110 K CB 1.893 34.321 32.500 -0.121 0.000 1.181 110 K HN 0.083 nan 8.250 nan 0.000 0.435 111 T N 1.187 115.555 114.554 -0.309 0.000 2.952 111 T HA 0.498 4.849 4.350 0.001 0.000 0.305 111 T C -1.800 172.609 174.700 -0.485 0.000 1.064 111 T CA -0.635 61.321 62.100 -0.240 0.000 1.008 111 T CB 0.556 69.334 68.868 -0.149 0.000 1.078 111 T HN 0.346 nan 8.240 nan 0.000 0.459 112 Y N 0.762 121.029 120.300 -0.055 0.000 2.477 112 Y HA 0.638 5.189 4.550 0.001 0.000 0.347 112 Y C 0.344 176.196 175.900 -0.079 0.000 0.981 112 Y CA -0.844 57.210 58.100 -0.076 0.000 1.033 112 Y CB 2.577 40.967 38.460 -0.116 0.000 1.245 112 Y HN 0.447 nan 8.280 nan 0.000 0.455 113 T N 1.670 116.273 114.554 0.082 0.000 2.937 113 T HA 0.744 5.094 4.350 0.001 0.000 0.297 113 T C -0.281 174.430 174.700 0.018 0.000 0.991 113 T CA -0.877 61.236 62.100 0.022 0.000 0.990 113 T CB 1.518 70.386 68.868 -0.000 0.000 0.991 113 T HN 0.999 nan 8.240 nan 0.000 0.440 114 G N 1.435 110.235 108.800 -0.001 0.000 2.645 114 G HA2 0.632 4.593 3.960 0.001 0.000 0.292 114 G HA3 0.632 4.593 3.960 0.001 0.000 0.292 114 G C -1.593 173.306 174.900 -0.002 0.000 1.415 114 G CA -0.823 44.274 45.100 -0.005 0.000 0.785 114 G HN 0.596 nan 8.290 nan 0.000 0.483 115 E N -1.057 119.146 120.200 0.005 0.000 2.343 115 E HA 0.468 4.819 4.350 0.001 0.000 0.269 115 E C -0.871 175.747 176.600 0.030 0.000 1.047 115 E CA -0.341 56.072 56.400 0.022 0.000 0.874 115 E CB 2.392 32.105 29.700 0.022 0.000 1.033 115 E HN 0.290 nan 8.360 nan 0.000 0.409 116 V N 2.265 122.218 119.914 0.065 0.000 2.925 116 V HA 0.461 4.582 4.120 0.001 0.000 0.311 116 V C -1.247 174.915 176.094 0.113 0.000 1.104 116 V CA -0.240 62.119 62.300 0.098 0.000 0.954 116 V CB 2.599 34.520 31.823 0.163 0.000 1.022 116 V HN 0.704 nan 8.190 nan 0.000 0.427 117 T N 7.140 121.754 114.554 0.100 0.000 2.928 117 T HA 0.628 4.979 4.350 0.001 0.000 0.296 117 T C -0.768 173.982 174.700 0.083 0.000 1.000 117 T CA -0.105 62.048 62.100 0.087 0.000 0.989 117 T CB 1.158 70.060 68.868 0.058 0.000 1.005 117 T HN 0.506 nan 8.240 nan 0.000 0.442 118 I N 2.577 123.196 120.570 0.082 0.000 2.441 118 I HA 0.483 4.653 4.170 0.001 0.000 0.295 118 I C 0.018 176.128 176.117 -0.011 0.000 0.994 118 I CA -0.704 60.624 61.300 0.047 0.000 1.144 118 I CB 1.909 39.942 38.000 0.054 0.000 1.314 118 I HN 0.523 nan 8.210 nan 0.000 0.445 119 E N 4.637 124.778 120.200 -0.097 0.000 2.256 119 E HA 0.779 5.129 4.350 0.001 0.000 0.268 119 E C -1.246 175.137 176.600 -0.361 0.000 0.877 119 E CA -0.775 55.482 56.400 -0.238 0.000 0.757 119 E CB 2.524 32.142 29.700 -0.138 0.000 1.183 119 E HN 0.670 nan 8.360 nan 0.000 0.418 120 A N 1.805 124.183 122.820 -0.738 0.000 2.515 120 A HA 0.751 5.071 4.320 0.001 0.000 0.296 120 A C -0.915 176.371 177.584 -0.497 0.000 1.094 120 A CA -0.731 50.952 52.037 -0.591 0.000 0.718 120 A CB 1.939 20.618 19.000 -0.534 0.000 1.307 120 A HN 0.432 nan 8.150 nan 0.000 0.408 121 S N -0.138 115.448 115.700 -0.190 0.000 2.454 121 S HA 0.814 5.284 4.470 0.001 0.000 0.306 121 S C -0.111 174.499 174.600 0.015 0.000 1.100 121 S CA 0.075 58.271 58.200 -0.008 0.000 1.087 121 S CB 1.421 64.698 63.200 0.129 0.000 1.019 121 S HN 1.620 nan 8.310 nan 0.000 0.480 122 A N 2.227 125.070 122.820 0.038 0.000 2.593 122 A HA 0.817 5.138 4.320 0.001 0.000 0.290 122 A C -1.310 176.231 177.584 -0.072 0.000 1.126 122 A CA -0.751 51.189 52.037 -0.162 0.000 0.695 122 A CB 1.504 20.529 19.000 0.040 0.000 1.290 122 A HN 0.707 nan 8.150 nan 0.000 0.414 123 E N 0.227 120.279 120.200 -0.247 0.000 2.224 123 E HA 0.555 4.906 4.350 0.001 0.000 0.265 123 E C -0.343 176.192 176.600 -0.107 0.000 0.878 123 E CA -0.525 55.867 56.400 -0.013 0.000 0.759 123 E CB 1.799 31.564 29.700 0.109 0.000 1.164 123 E HN 1.009 nan 8.360 nan 0.000 0.414 124 G N 1.822 110.561 108.800 -0.102 0.000 2.453 124 G HA2 0.707 4.667 3.960 0.001 0.000 0.323 124 G HA3 0.707 4.667 3.960 0.001 0.000 0.323 124 G C -0.674 173.846 174.900 -0.633 0.000 1.198 124 G CA -0.536 44.300 45.100 -0.439 0.000 0.959 124 G HN 0.506 nan 8.290 nan 0.000 0.482 125 G N -1.264 107.105 108.800 -0.719 0.000 2.574 125 G HA2 0.835 4.796 3.960 0.001 0.000 0.299 125 G HA3 0.835 4.796 3.960 0.001 0.000 0.299 125 G C -1.057 173.506 174.900 -0.561 0.000 1.298 125 G CA -0.145 44.634 45.100 -0.534 0.000 0.952 125 G HN 1.335 nan 8.290 nan 0.000 0.477 126 A N -0.541 121.980 122.820 -0.498 0.000 2.393 126 A HA 0.919 5.240 4.320 0.001 0.000 0.306 126 A C -0.304 177.146 177.584 -0.225 0.000 1.050 126 A CA -0.121 51.762 52.037 -0.257 0.000 0.724 126 A CB 1.667 20.609 19.000 -0.096 0.000 1.248 126 A HN 2.068 nan 8.150 nan 0.000 0.424 127 A N 1.699 124.481 122.820 -0.064 0.000 2.356 127 A HA 0.947 5.268 4.320 0.001 0.000 0.310 127 A C -0.855 176.754 177.584 0.042 0.000 1.075 127 A CA -0.481 51.483 52.037 -0.121 0.000 0.746 127 A CB 0.623 19.552 19.000 -0.118 0.000 1.221 127 A HN 1.992 nan 8.150 nan 0.000 0.443 128 Y N -0.761 119.472 120.300 -0.112 0.000 2.779 128 Y HA 0.737 5.288 4.550 0.002 0.000 0.340 128 Y C -0.342 175.472 175.900 -0.144 0.000 1.252 128 Y CA -0.654 57.374 58.100 -0.120 0.000 1.072 128 Y CB 0.562 38.937 38.460 -0.141 0.000 1.343 128 Y HN 0.948 nan 8.280 nan 0.000 0.450 129 S N -0.419 115.303 115.700 0.037 0.000 2.599 129 S HA 0.712 5.183 4.470 0.001 0.000 0.294 129 S C -1.867 172.774 174.600 0.069 0.000 1.094 129 S CA -0.805 57.386 58.200 -0.016 0.000 0.931 129 S CB 1.668 64.882 63.200 0.024 0.000 1.093 129 S HN 0.565 nan 8.310 nan 0.000 0.488 130 Y N 1.723 122.122 120.300 0.164 0.000 2.323 130 Y HA 0.553 5.104 4.550 0.001 0.000 0.331 130 Y C 0.989 176.995 175.900 0.177 0.000 1.092 130 Y CA -0.311 57.907 58.100 0.198 0.000 1.150 130 Y CB 1.632 40.199 38.460 0.179 0.000 1.200 130 Y HN 0.908 nan 8.280 nan 0.000 0.472 131 S N 1.942 117.854 115.700 0.354 0.000 2.509 131 S HA 0.597 5.068 4.470 0.001 0.000 0.297 131 S C -0.721 174.031 174.600 0.253 0.000 1.118 131 S CA -0.982 57.367 58.200 0.249 0.000 1.074 131 S CB 1.534 64.827 63.200 0.155 0.000 1.038 131 S HN 0.622 nan 8.310 nan 0.000 0.498 132 V N 2.831 122.837 119.914 0.153 0.000 2.530 132 V HA 0.675 4.796 4.120 0.001 0.000 0.282 132 V C -0.354 175.738 176.094 -0.003 0.000 1.048 132 V CA -0.115 62.173 62.300 -0.020 0.000 0.997 132 V CB 0.212 31.933 31.823 -0.170 0.000 0.987 132 V HN 1.178 nan 8.190 nan 0.000 0.477 133 K N 3.270 123.666 120.400 -0.006 0.000 2.395 133 K HA 0.577 4.898 4.320 0.001 0.000 0.245 133 K C 0.758 177.367 176.600 0.015 0.000 1.017 133 K CA -0.098 56.202 56.287 0.022 0.000 0.852 133 K CB 1.403 33.937 32.500 0.056 0.000 1.311 133 K HN 0.427 nan 8.250 nan 0.000 0.452 134 T N -0.074 114.493 114.554 0.022 0.000 2.564 134 T HA -0.248 4.102 4.350 0.001 0.000 0.264 134 T C 0.962 175.666 174.700 0.006 0.000 1.100 134 T CA 2.379 64.485 62.100 0.009 0.000 1.171 134 T CB -0.395 68.484 68.868 0.018 0.000 0.863 134 T HN 0.884 nan 8.240 nan 0.000 0.430 135 D N -1.008 119.432 120.400 0.067 0.000 2.473 135 D HA 0.062 4.702 4.640 0.001 0.000 0.242 135 D C 1.332 177.679 176.300 0.078 0.000 1.106 135 D CA 0.723 54.785 54.000 0.105 0.000 0.854 135 D CB 0.266 41.183 40.800 0.195 0.000 1.192 135 D HN 0.422 nan 8.370 nan 0.000 0.503 136 D N -0.203 120.246 120.400 0.083 0.000 3.136 136 D HA 0.177 4.818 4.640 0.001 0.000 0.254 136 D C -0.071 176.248 176.300 0.032 0.000 1.563 136 D CA 0.325 54.353 54.000 0.048 0.000 1.225 136 D CB 0.748 41.578 40.800 0.050 0.000 1.079 136 D HN -0.165 nan 8.370 nan 0.000 0.314 137 K N -0.504 119.915 120.400 0.032 0.000 3.157 137 K HA 0.456 4.777 4.320 0.001 0.000 0.173 137 K C -0.434 176.168 176.600 0.003 0.000 1.127 137 K CA 0.230 56.526 56.287 0.014 0.000 0.849 137 K CB 1.520 34.028 32.500 0.014 0.000 1.038 137 K HN 0.425 nan 8.250 nan 0.000 0.603 138 G N 0.260 109.054 108.800 -0.011 0.000 2.397 138 G HA2 -0.300 3.660 3.960 0.001 0.000 0.211 138 G HA3 -0.300 3.660 3.960 0.001 0.000 0.211 138 G C 0.188 175.048 174.900 -0.067 0.000 1.077 138 G CA -0.096 44.983 45.100 -0.034 0.000 0.649 138 G HN 0.403 nan 8.290 nan 0.000 0.511 139 V N 0.332 120.215 119.914 -0.052 0.000 2.434 139 V HA 0.546 4.667 4.120 0.001 0.000 0.281 139 V C 0.181 176.132 176.094 -0.238 0.000 1.005 139 V CA -0.055 62.161 62.300 -0.140 0.000 1.089 139 V CB 0.735 32.582 31.823 0.040 0.000 0.978 139 V HN 0.422 nan 8.190 nan 0.000 0.474 140 E N 4.732 124.703 120.200 -0.383 0.000 2.216 140 E HA 0.515 4.866 4.350 0.001 0.000 0.279 140 E C -0.649 175.556 176.600 -0.659 0.000 0.997 140 E CA -0.608 55.571 56.400 -0.369 0.000 0.817 140 E CB 1.101 30.632 29.700 -0.281 0.000 1.096 140 E HN 0.872 nan 8.360 nan 0.000 0.393 141 H N 1.550 120.496 119.070 -0.208 0.000 2.865 141 H HA 0.198 4.754 4.556 0.001 0.000 0.372 141 H C -0.863 174.285 175.328 -0.299 0.000 1.173 141 H CA -0.758 55.153 56.048 -0.229 0.000 1.147 141 H CB 0.863 30.576 29.762 -0.080 0.000 1.805 141 H HN 0.460 nan 8.280 nan 0.000 0.553 142 Y N 0.828 121.163 120.300 0.058 0.000 2.497 142 Y HA 0.121 4.672 4.550 0.001 0.000 0.334 142 Y C 0.825 176.813 175.900 0.147 0.000 1.199 142 Y CA 0.191 58.297 58.100 0.010 0.000 1.425 142 Y CB 0.487 38.761 38.460 -0.310 0.000 1.291 142 Y HN 0.535 nan 8.280 nan 0.000 0.562 143 E N 2.043 122.494 120.200 0.417 0.000 2.235 143 E HA 0.596 4.947 4.350 0.001 0.000 0.252 143 E C -1.205 175.645 176.600 0.416 0.000 0.886 143 E CA -0.625 55.971 56.400 0.327 0.000 0.767 143 E CB 0.674 30.487 29.700 0.188 0.000 1.205 143 E HN 0.651 nan 8.360 nan 0.000 0.421 144 A N 3.500 126.530 122.820 0.350 0.000 2.492 144 A HA 0.565 4.885 4.320 0.001 0.000 0.254 144 A C 0.769 178.339 177.584 -0.024 0.000 1.091 144 A CA 0.412 52.436 52.037 -0.021 0.000 0.768 144 A CB 0.247 19.033 19.000 -0.357 0.000 1.028 144 A HN 0.670 nan 8.150 nan 0.000 0.498 145 G N 1.963 110.775 108.800 0.019 0.000 2.557 145 G HA2 0.568 4.529 3.960 0.001 0.000 0.292 145 G HA3 0.568 4.529 3.960 0.001 0.000 0.292 145 G C -2.434 172.466 174.900 0.000 0.000 1.237 145 G CA -1.370 43.750 45.100 0.033 0.000 0.978 145 G HN 0.627 nan 8.290 nan 0.000 0.498 146 P HA 0.087 nan 4.420 nan 0.000 0.265 146 P C -0.202 177.119 177.300 0.035 0.000 1.193 146 P CA 0.221 63.325 63.100 0.007 0.000 0.765 146 P CB 0.891 32.599 31.700 0.014 0.000 0.823 147 E N 2.313 122.525 120.200 0.021 0.000 2.250 147 E HA 0.334 4.685 4.350 0.001 0.000 0.269 147 E C -0.959 175.664 176.600 0.037 0.000 1.018 147 E CA -0.559 55.885 56.400 0.074 0.000 0.873 147 E CB 0.806 30.543 29.700 0.062 0.000 1.134 147 E HN 0.204 nan 8.360 nan 0.000 0.403 148 T N 1.217 115.789 114.554 0.029 0.000 2.794 148 T HA 0.412 4.762 4.350 0.001 0.000 0.280 148 T C -0.472 174.201 174.700 -0.044 0.000 0.987 148 T CA -0.598 61.492 62.100 -0.015 0.000 0.993 148 T CB 1.252 70.100 68.868 -0.033 0.000 0.939 148 T HN 0.330 nan 8.240 nan 0.000 0.449 149 V N 3.653 123.527 119.914 -0.066 0.000 2.459 149 V HA 0.596 4.717 4.120 0.001 0.000 0.295 149 V C 0.358 176.355 176.094 -0.162 0.000 1.029 149 V CA -0.842 61.377 62.300 -0.134 0.000 0.874 149 V CB 1.676 33.445 31.823 -0.091 0.000 0.985 149 V HN 1.057 nan 8.190 nan 0.000 0.438 150 S N 3.375 118.937 115.700 -0.229 0.000 2.651 150 S HA 0.716 5.187 4.470 0.001 0.000 0.291 150 S C -0.549 173.913 174.600 -0.230 0.000 1.141 150 S CA -0.694 57.388 58.200 -0.196 0.000 1.027 150 S CB 1.787 64.876 63.200 -0.184 0.000 1.043 150 S HN 0.940 nan 8.310 nan 0.000 0.530 151 c N 1.774 120.271 118.600 -0.171 0.000 2.516 151 c HA 0.675 5.245 4.570 0.001 0.000 0.338 151 c C -0.969 173.024 174.090 -0.162 0.000 1.132 151 c CA -0.232 56.000 56.329 -0.161 0.000 1.310 151 c CB 0.246 42.692 42.510 -0.108 0.000 1.898 151 c HN 1.103 nan 8.230 nan 0.000 0.452 152 E N 5.528 125.594 120.200 -0.223 0.000 2.210 152 E HA 0.616 4.967 4.350 0.001 0.000 0.266 152 E C -0.931 175.375 176.600 -0.489 0.000 0.883 152 E CA -0.604 55.611 56.400 -0.309 0.000 0.761 152 E CB 1.107 30.616 29.700 -0.318 0.000 1.156 152 E HN 0.672 nan 8.360 nan 0.000 0.412 153 I N 4.488 124.818 120.570 -0.400 0.000 2.437 153 I HA 0.300 4.470 4.170 0.001 0.000 0.298 153 I C -0.366 175.497 176.117 -0.424 0.000 0.984 153 I CA -0.507 60.574 61.300 -0.364 0.000 1.214 153 I CB 0.724 38.641 38.000 -0.138 0.000 1.365 153 I HN 0.559 nan 8.210 nan 0.000 0.469 154 F N 3.171 123.114 119.950 -0.012 0.000 2.411 154 F HA 0.588 5.115 4.527 0.001 0.000 0.352 154 F C 1.074 176.859 175.800 -0.025 0.000 1.123 154 F CA -0.141 57.849 58.000 -0.017 0.000 1.044 154 F CB 1.465 40.453 39.000 -0.019 0.000 1.135 154 F HN 0.770 nan 8.300 nan 0.000 0.461 155 G N 3.505 112.402 108.800 0.162 0.000 2.553 155 G HA2 -0.210 3.751 3.960 0.001 0.000 0.242 155 G HA3 -0.210 3.751 3.960 0.001 0.000 0.242 155 G C -0.986 173.938 174.900 0.040 0.000 1.277 155 G CA -0.743 44.405 45.100 0.079 0.000 0.910 155 G HN 0.621 nan 8.290 nan 0.000 0.576 156 E N 1.200 121.414 120.200 0.024 0.000 2.176 156 E HA 0.504 4.855 4.350 0.001 0.000 0.267 156 E C -2.464 174.134 176.600 -0.003 0.000 0.893 156 E CA -1.713 54.694 56.400 0.012 0.000 0.761 156 E CB 1.840 31.552 29.700 0.020 0.000 1.133 156 E HN 0.373 nan 8.360 nan 0.000 0.409 157 P HA -0.092 nan 4.420 nan 0.000 0.264 157 P C -0.443 176.849 177.300 -0.013 0.000 1.179 157 P CA 0.193 63.269 63.100 -0.041 0.000 0.763 157 P CB 0.316 31.999 31.700 -0.028 0.000 0.806 158 T N 1.091 115.629 114.554 -0.026 0.000 2.799 158 T HA 0.549 4.900 4.350 0.001 0.000 0.286 158 T C -0.495 174.215 174.700 0.017 0.000 0.973 158 T CA -0.798 61.302 62.100 0.001 0.000 1.035 158 T CB 0.351 69.215 68.868 -0.007 0.000 0.932 158 T HN 0.301 nan 8.240 nan 0.000 0.469 159 L N 3.377 124.629 121.223 0.048 0.000 2.341 159 L HA 0.755 5.096 4.340 0.001 0.000 0.278 159 L C -0.419 176.488 176.870 0.062 0.000 1.005 159 L CA -0.326 54.558 54.840 0.074 0.000 0.818 159 L CB 1.903 44.030 42.059 0.114 0.000 1.259 159 L HN 0.960 nan 8.230 nan 0.000 0.418 160 S N 4.193 119.928 115.700 0.058 0.000 2.548 160 S HA 0.807 5.278 4.470 0.001 0.000 0.276 160 S C -1.614 173.006 174.600 0.032 0.000 1.129 160 S CA -0.527 57.694 58.200 0.035 0.000 0.931 160 S CB 2.011 65.227 63.200 0.027 0.000 1.068 160 S HN 0.489 nan 8.310 nan 0.000 0.480 161 V N 3.142 123.059 119.914 0.005 0.000 3.040 161 V HA 0.676 4.797 4.120 0.001 0.000 0.312 161 V C 0.153 176.231 176.094 -0.025 0.000 1.115 161 V CA -0.552 61.739 62.300 -0.015 0.000 0.998 161 V CB 2.528 34.320 31.823 -0.051 0.000 1.042 161 V HN 1.206 nan 8.190 nan 0.000 0.433 162 S N 1.747 117.430 115.700 -0.028 0.000 2.573 162 S HA 0.041 4.511 4.470 0.001 0.000 0.277 162 S C 1.446 176.019 174.600 -0.044 0.000 1.346 162 S CA 0.338 58.522 58.200 -0.027 0.000 1.034 162 S CB 1.014 64.200 63.200 -0.022 0.000 0.879 162 S HN 1.251 nan 8.310 nan 0.000 0.528 163 S N 1.011 116.689 115.700 -0.036 0.000 2.423 163 S HA -0.142 4.329 4.470 0.001 0.000 0.231 163 S C 1.750 176.315 174.600 -0.058 0.000 1.014 163 S CA 1.110 59.282 58.200 -0.045 0.000 0.965 163 S CB -1.555 61.626 63.200 -0.031 0.000 0.785 163 S HN 0.958 nan 8.310 nan 0.000 0.495 164 T N 0.533 115.058 114.554 -0.048 0.000 2.867 164 T HA 0.070 4.421 4.350 0.001 0.000 0.268 164 T C 1.648 176.299 174.700 -0.082 0.000 1.057 164 T CA 1.017 63.086 62.100 -0.050 0.000 1.136 164 T CB -0.556 68.296 68.868 -0.027 0.000 0.874 164 T HN 0.322 nan 8.240 nan 0.000 0.466 165 L N 1.055 122.220 121.223 -0.097 0.000 2.095 165 L HA 0.206 4.546 4.340 0.001 0.000 0.204 165 L C 2.477 179.202 176.870 -0.241 0.000 1.080 165 L CA 1.523 56.269 54.840 -0.156 0.000 0.759 165 L CB -0.673 41.311 42.059 -0.125 0.000 0.914 165 L HN 0.191 nan 8.230 nan 0.000 0.439 166 E N -0.287 119.800 120.200 -0.189 0.000 2.049 166 E HA -0.263 4.088 4.350 0.001 0.000 0.198 166 E C 1.778 178.246 176.600 -0.220 0.000 1.007 166 E CA 1.657 57.930 56.400 -0.212 0.000 0.809 166 E CB -0.104 29.514 29.700 -0.137 0.000 0.749 166 E HN 0.538 nan 8.360 nan 0.000 0.450 167 D N 0.050 120.355 120.400 -0.158 0.000 2.116 167 D HA -0.185 4.456 4.640 0.001 0.000 0.193 167 D C 1.846 178.042 176.300 -0.173 0.000 0.998 167 D CA 1.404 55.326 54.000 -0.130 0.000 0.836 167 D CB -0.371 40.379 40.800 -0.083 0.000 0.951 167 D HN 0.204 nan 8.370 nan 0.000 0.449 168 A N 0.615 123.302 122.820 -0.222 0.000 1.908 168 A HA -0.144 4.177 4.320 0.001 0.000 0.218 168 A C 2.451 179.698 177.584 -0.561 0.000 1.181 168 A CA 1.061 52.908 52.037 -0.316 0.000 0.627 168 A CB -0.760 18.052 19.000 -0.313 0.000 0.818 168 A HN 0.215 nan 8.150 nan 0.000 0.445 169 L N -1.010 119.818 121.223 -0.659 0.000 2.072 169 L HA -0.155 4.186 4.340 0.001 0.000 0.205 169 L C 2.558 179.209 176.870 -0.364 0.000 1.079 169 L CA 1.519 55.889 54.840 -0.782 0.000 0.752 169 L CB -0.470 40.939 42.059 -1.083 0.000 0.906 169 L HN 0.330 nan 8.230 nan 0.000 0.436 170 K N -0.187 120.064 120.400 -0.248 0.000 2.127 170 K HA -0.209 4.112 4.320 0.001 0.000 0.208 170 K C 1.663 178.233 176.600 -0.049 0.000 1.047 170 K CA 1.212 57.441 56.287 -0.098 0.000 0.927 170 K CB -0.112 32.335 32.500 -0.087 0.000 0.716 170 K HN 0.091 nan 8.250 nan 0.000 0.450 171 L N 0.977 122.149 121.223 -0.085 0.000 2.592 171 L HA 0.072 4.413 4.340 0.001 0.000 0.227 171 L C 0.234 177.105 176.870 0.001 0.000 1.127 171 L CA 0.860 55.680 54.840 -0.033 0.000 0.884 171 L CB -0.169 41.868 42.059 -0.037 0.000 1.065 171 L HN 0.055 nan 8.230 nan 0.000 0.457 172 D N -1.368 119.030 120.400 -0.004 0.000 2.317 172 D HA 0.087 4.728 4.640 0.001 0.000 0.234 172 D C 0.721 177.098 176.300 0.128 0.000 1.112 172 D CA 0.079 54.125 54.000 0.076 0.000 0.840 172 D CB 1.643 42.483 40.800 0.067 0.000 1.078 172 D HN -0.054 nan 8.370 nan 0.000 0.486 173 S N 2.943 118.709 115.700 0.110 0.000 2.383 173 S HA -0.124 4.347 4.470 0.001 0.000 0.227 173 S C 1.220 175.885 174.600 0.109 0.000 1.026 173 S CA 0.686 58.944 58.200 0.096 0.000 0.981 173 S CB 0.151 63.393 63.200 0.070 0.000 0.818 173 S HN 0.599 nan 8.310 nan 0.000 0.472 174 D N 0.697 121.176 120.400 0.130 0.000 2.097 174 D HA -0.091 4.550 4.640 0.001 0.000 0.195 174 D C 1.655 178.043 176.300 0.148 0.000 0.989 174 D CA 0.904 54.981 54.000 0.129 0.000 0.827 174 D CB -0.349 40.532 40.800 0.135 0.000 0.966 174 D HN 0.390 nan 8.370 nan 0.000 0.456 175 F N 2.115 122.109 119.950 0.074 0.000 2.113 175 F HA -0.137 4.390 4.527 0.001 0.000 0.297 175 F C 2.151 178.002 175.800 0.084 0.000 1.103 175 F CA 1.180 59.218 58.000 0.064 0.000 1.248 175 F CB 0.139 39.131 39.000 -0.013 0.000 0.999 175 F HN -0.290 nan 8.300 nan 0.000 0.475 176 K N 0.758 121.287 120.400 0.216 0.000 2.147 176 K HA -0.220 4.100 4.320 0.001 0.000 0.205 176 K C 2.104 178.735 176.600 0.052 0.000 1.049 176 K CA 1.239 57.614 56.287 0.147 0.000 0.936 176 K CB -0.501 32.087 32.500 0.147 0.000 0.722 176 K HN 0.332 nan 8.250 nan 0.000 0.446 177 K N 0.827 121.247 120.400 0.032 0.000 2.097 177 K HA -0.081 4.239 4.320 0.001 0.000 0.206 177 K C 2.089 178.669 176.600 -0.033 0.000 1.049 177 K CA 0.986 57.274 56.287 0.001 0.000 0.933 177 K CB 0.000 32.516 32.500 0.026 0.000 0.717 177 K HN 0.036 nan 8.250 nan 0.000 0.442 178 I N -0.201 120.349 120.570 -0.034 0.000 2.277 178 I HA -0.194 3.977 4.170 0.001 0.000 0.243 178 I C 2.038 178.132 176.117 -0.038 0.000 1.094 178 I CA 0.626 61.941 61.300 0.025 0.000 1.393 178 I CB -0.202 37.755 38.000 -0.071 0.000 1.078 178 I HN 0.097 nan 8.210 nan 0.000 0.417 179 F N 1.630 121.353 119.950 -0.379 0.000 2.216 179 F HA -0.217 4.310 4.527 0.001 0.000 0.300 179 F C 2.520 178.239 175.800 -0.135 0.000 1.085 179 F CA 1.684 59.522 58.000 -0.270 0.000 1.326 179 F CB -0.482 38.369 39.000 -0.247 0.000 1.027 179 F HN -0.031 nan 8.300 nan 0.000 0.497 180 T N -0.414 114.104 114.554 -0.060 0.000 2.770 180 T HA -0.112 4.239 4.350 0.001 0.000 0.263 180 T C 1.740 176.293 174.700 -0.245 0.000 1.039 180 T CA 1.423 63.447 62.100 -0.126 0.000 1.142 180 T CB -0.125 68.709 68.868 -0.057 0.000 0.868 180 T HN 0.169 nan 8.240 nan 0.000 0.435 181 E N 0.266 120.258 120.200 -0.347 0.000 2.285 181 E HA 0.012 4.363 4.350 0.001 0.000 0.194 181 E C 0.309 176.446 176.600 -0.772 0.000 0.997 181 E CA 0.881 56.905 56.400 -0.627 0.000 0.845 181 E CB 0.078 29.256 29.700 -0.870 0.000 0.782 181 E HN 0.640 nan 8.360 nan 0.000 0.491 182 Y N -1.041 119.170 120.300 -0.149 0.000 2.768 182 Y HA 0.345 4.895 4.550 0.001 0.000 0.249 182 Y C 1.777 177.548 175.900 -0.215 0.000 1.146 182 Y CA -0.258 57.756 58.100 -0.142 0.000 1.171 182 Y CB 0.286 38.688 38.460 -0.097 0.000 1.249 182 Y HN -0.041 nan 8.280 nan 0.000 0.567 183 G N 1.815 110.435 108.800 -0.299 0.000 2.574 183 G HA2 -0.343 3.617 3.960 0.001 0.000 0.220 183 G HA3 -0.343 3.617 3.960 0.001 0.000 0.220 183 G C 1.810 176.540 174.900 -0.284 0.000 1.173 183 G CA 1.542 46.284 45.100 -0.596 0.000 0.772 183 G HN 0.251 nan 8.290 nan 0.000 0.585 184 K N 0.522 120.819 120.400 -0.171 0.000 2.044 184 K HA -0.300 4.021 4.320 0.001 0.000 0.224 184 K C 2.319 178.903 176.600 -0.025 0.000 1.056 184 K CA 2.129 58.372 56.287 -0.074 0.000 0.962 184 K CB -1.038 31.439 32.500 -0.038 0.000 0.730 184 K HN 0.474 nan 8.250 nan 0.000 0.453 185 Q N 0.127 119.931 119.800 0.008 0.000 2.187 185 Q HA 0.035 4.375 4.340 0.001 0.000 0.199 185 Q C 2.252 178.278 176.000 0.043 0.000 0.957 185 Q CA 0.402 56.221 55.803 0.025 0.000 0.857 185 Q CB -0.067 28.686 28.738 0.024 0.000 0.929 185 Q HN 0.078 nan 8.270 nan 0.000 0.453 186 L N 0.429 121.689 121.223 0.061 0.000 1.971 186 L HA -0.238 4.103 4.340 0.001 0.000 0.215 186 L C 2.255 179.203 176.870 0.129 0.000 1.072 186 L CA 2.091 57.005 54.840 0.124 0.000 0.758 186 L CB -1.665 40.527 42.059 0.222 0.000 0.889 186 L HN 0.254 nan 8.230 nan 0.000 0.433 187 T N -1.025 113.588 114.554 0.099 0.000 2.685 187 T HA -0.273 4.077 4.350 0.001 0.000 0.268 187 T C 1.813 176.552 174.700 0.064 0.000 1.034 187 T CA 1.605 63.756 62.100 0.085 0.000 1.149 187 T CB -0.168 68.724 68.868 0.040 0.000 0.860 187 T HN 0.348 nan 8.240 nan 0.000 0.449 188 E N 0.321 120.548 120.200 0.046 0.000 2.035 188 E HA -0.165 4.186 4.350 0.001 0.000 0.204 188 E C 2.530 179.162 176.600 0.053 0.000 1.025 188 E CA 1.336 57.759 56.400 0.038 0.000 0.835 188 E CB -0.661 29.055 29.700 0.026 0.000 0.764 188 E HN 0.517 nan 8.360 nan 0.000 0.457 189 G N 0.936 109.779 108.800 0.071 0.000 2.545 189 G HA2 -0.398 3.563 3.960 0.001 0.000 0.222 189 G HA3 -0.398 3.563 3.960 0.001 0.000 0.222 189 G C 1.501 176.463 174.900 0.104 0.000 1.126 189 G CA 1.175 46.330 45.100 0.091 0.000 0.754 189 G HN 0.201 nan 8.290 nan 0.000 0.583 190 R N 0.532 121.099 120.500 0.112 0.000 2.091 190 R HA -0.075 4.266 4.340 0.001 0.000 0.238 190 R C 2.449 178.788 176.300 0.064 0.000 1.136 190 R CA 1.767 57.931 56.100 0.106 0.000 0.959 190 R CB -0.282 30.085 30.300 0.111 0.000 0.856 190 R HN 0.332 nan 8.270 nan 0.000 0.437 191 K N 0.058 120.487 120.400 0.049 0.000 2.103 191 K HA -0.134 4.187 4.320 0.001 0.000 0.204 191 K C 2.247 178.864 176.600 0.027 0.000 1.052 191 K CA 1.178 57.482 56.287 0.029 0.000 0.945 191 K CB -0.064 32.445 32.500 0.015 0.000 0.722 191 K HN 0.234 nan 8.250 nan 0.000 0.443 192 Q N 0.405 120.223 119.800 0.031 0.000 2.061 192 Q HA -0.184 4.156 4.340 0.001 0.000 0.204 192 Q C 1.622 177.637 176.000 0.025 0.000 0.984 192 Q CA 2.150 57.968 55.803 0.025 0.000 0.846 192 Q CB -0.061 28.698 28.738 0.034 0.000 0.902 192 Q HN 0.278 nan 8.270 nan 0.000 0.421 193 T N 0.887 115.459 114.554 0.030 0.000 2.746 193 T HA -0.121 4.230 4.350 0.001 0.000 0.267 193 T C 1.829 176.526 174.700 -0.004 0.000 1.039 193 T CA 1.314 63.404 62.100 -0.017 0.000 1.142 193 T CB -0.419 68.402 68.868 -0.079 0.000 0.866 193 T HN 0.474 nan 8.240 nan 0.000 0.444 194 A N 0.704 123.558 122.820 0.058 0.000 1.892 194 A HA -0.178 4.142 4.320 0.001 0.000 0.218 194 A C 2.703 180.380 177.584 0.155 0.000 1.188 194 A CA 1.717 53.868 52.037 0.190 0.000 0.631 194 A CB -1.398 17.697 19.000 0.158 0.000 0.822 194 A HN 0.622 nan 8.150 nan 0.000 0.447 195 c N -1.288 117.353 118.600 0.067 0.000 2.432 195 c HA -0.019 4.552 4.570 0.001 0.000 0.280 195 c C 2.874 176.967 174.090 0.004 0.000 1.353 195 c CA 0.911 57.256 56.329 0.027 0.000 1.766 195 c CB -1.378 41.128 42.510 -0.006 0.000 1.924 195 c HN 0.585 nan 8.230 nan 0.000 0.509 196 R N 0.393 120.891 120.500 -0.003 0.000 2.075 196 R HA -0.036 4.305 4.340 0.001 0.000 0.232 196 R C 1.952 178.219 176.300 -0.055 0.000 1.126 196 R CA 1.294 57.379 56.100 -0.026 0.000 0.963 196 R CB -0.289 29.997 30.300 -0.023 0.000 0.858 196 R HN 0.522 nan 8.270 nan 0.000 0.435 197 I N 0.156 120.683 120.570 -0.072 0.000 2.179 197 I HA -0.276 3.895 4.170 0.001 0.000 0.242 197 I C 2.225 178.223 176.117 -0.197 0.000 1.088 197 I CA 1.179 62.378 61.300 -0.168 0.000 1.357 197 I CB -0.253 37.614 38.000 -0.222 0.000 1.051 197 I HN -0.032 nan 8.210 nan 0.000 0.409 198 V N 0.575 120.429 119.914 -0.100 0.000 2.295 198 V HA -0.290 3.831 4.120 0.001 0.000 0.246 198 V C 2.366 178.487 176.094 0.046 0.000 1.049 198 V CA 1.939 64.264 62.300 0.043 0.000 1.024 198 V CB -0.689 31.203 31.823 0.114 0.000 0.648 198 V HN 0.427 nan 8.190 nan 0.000 0.447 199 E N -0.018 120.177 120.200 -0.008 0.000 2.038 199 E HA -0.223 4.128 4.350 0.001 0.000 0.195 199 E C 2.319 178.915 176.600 -0.007 0.000 1.000 199 E CA 2.046 58.441 56.400 -0.008 0.000 0.803 199 E CB -0.371 29.313 29.700 -0.027 0.000 0.750 199 E HN 0.597 nan 8.360 nan 0.000 0.448 200 T N 0.695 115.216 114.554 -0.055 0.000 2.635 200 T HA -0.165 4.185 4.350 0.001 0.000 0.267 200 T C 2.057 176.683 174.700 -0.123 0.000 1.040 200 T CA 1.528 63.578 62.100 -0.083 0.000 1.156 200 T CB -0.287 68.518 68.868 -0.105 0.000 0.863 200 T HN -0.017 nan 8.240 nan 0.000 0.430 201 V N -0.383 119.399 119.914 -0.221 0.000 2.548 201 V HA -0.089 4.032 4.120 0.001 0.000 0.249 201 V C 2.007 177.959 176.094 -0.235 0.000 1.055 201 V CA 1.266 63.328 62.300 -0.396 0.000 1.065 201 V CB -0.714 30.514 31.823 -0.992 0.000 0.681 201 V HN 0.453 nan 8.190 nan 0.000 0.462 202 Y N 0.780 120.980 120.300 -0.166 0.000 2.373 202 Y HA -0.054 4.497 4.550 0.001 0.000 0.293 202 Y C 2.442 178.338 175.900 -0.007 0.000 1.129 202 Y CA 1.009 59.096 58.100 -0.021 0.000 1.226 202 Y CB -0.304 38.172 38.460 0.026 0.000 1.000 202 Y HN 0.190 nan 8.280 nan 0.000 0.549 203 A N -1.010 121.871 122.820 0.101 0.000 1.930 203 A HA -0.141 4.179 4.320 0.001 0.000 0.217 203 A C 2.308 179.913 177.584 0.036 0.000 1.175 203 A CA 1.810 53.880 52.037 0.055 0.000 0.627 203 A CB -1.118 17.892 19.000 0.016 0.000 0.815 203 A HN 0.235 nan 8.150 nan 0.000 0.443 204 V N 0.627 120.533 119.914 -0.013 0.000 2.407 204 V HA -0.216 3.905 4.120 0.001 0.000 0.248 204 V C 2.977 179.114 176.094 0.071 0.000 1.055 204 V CA 2.325 64.628 62.300 0.005 0.000 1.049 204 V CB -0.701 31.079 31.823 -0.072 0.000 0.662 204 V HN 0.813 nan 8.190 nan 0.000 0.455 205 S N -0.400 115.301 115.700 0.002 0.000 2.414 205 S HA -0.099 4.372 4.470 0.001 0.000 0.227 205 S C 1.899 176.563 174.600 0.107 0.000 1.022 205 S CA 1.442 59.665 58.200 0.038 0.000 0.958 205 S CB -0.096 63.060 63.200 -0.072 0.000 0.797 205 S HN 0.309 nan 8.310 nan 0.000 0.493 206 V N 1.834 121.796 119.914 0.081 0.000 2.548 206 V HA -0.094 4.027 4.120 0.001 0.000 0.249 206 V C 2.543 178.626 176.094 -0.018 0.000 1.055 206 V CA 2.058 64.373 62.300 0.024 0.000 1.065 206 V CB -1.226 30.571 31.823 -0.043 0.000 0.681 206 V HN 0.776 nan 8.190 nan 0.000 0.462 207 H N 1.375 120.429 119.070 -0.027 0.000 2.353 207 H HA -0.188 4.369 4.556 0.001 0.000 0.298 207 H C 2.182 177.532 175.328 0.036 0.000 1.103 207 H CA 2.371 58.413 56.048 -0.011 0.000 1.293 207 H CB -0.060 29.699 29.762 -0.004 0.000 1.372 207 H HN 0.371 nan 8.280 nan 0.000 0.501 208 N N 0.136 118.850 118.700 0.023 0.000 2.142 208 N HA -0.101 4.640 4.740 0.001 0.000 0.186 208 N C 2.103 177.684 175.510 0.119 0.000 1.023 208 N CA 1.480 54.584 53.050 0.090 0.000 0.852 208 N CB -0.271 38.379 38.487 0.272 0.000 0.998 208 N HN 0.441 nan 8.380 nan 0.000 0.424 209 I N 0.850 121.445 120.570 0.041 0.000 2.179 209 I HA -0.240 3.931 4.170 0.001 0.000 0.242 209 I C 2.575 178.621 176.117 -0.118 0.000 1.088 209 I CA 0.926 62.107 61.300 -0.198 0.000 1.357 209 I CB -0.169 37.758 38.000 -0.122 0.000 1.051 209 I HN 0.108 nan 8.210 nan 0.000 0.409 210 R N 1.133 121.562 120.500 -0.118 0.000 2.091 210 R HA -0.226 4.115 4.340 0.001 0.000 0.238 210 R C 2.318 178.557 176.300 -0.101 0.000 1.136 210 R CA 1.797 57.843 56.100 -0.091 0.000 0.959 210 R CB -0.291 29.925 30.300 -0.139 0.000 0.856 210 R HN 0.386 nan 8.270 nan 0.000 0.437 211 A N 0.532 123.228 122.820 -0.207 0.000 1.898 211 A HA -0.057 4.264 4.320 0.001 0.000 0.216 211 A C 2.350 179.910 177.584 -0.040 0.000 1.181 211 A CA 1.545 53.486 52.037 -0.160 0.000 0.620 211 A CB -0.718 18.133 19.000 -0.248 0.000 0.819 211 A HN 0.549 nan 8.150 nan 0.000 0.442 212 A N -0.033 122.784 122.820 -0.004 0.000 1.902 212 A HA 0.160 4.481 4.320 0.001 0.000 0.217 212 A C 2.473 180.044 177.584 -0.021 0.000 1.181 212 A CA 2.014 54.057 52.037 0.010 0.000 0.623 212 A CB -1.017 17.989 19.000 0.010 0.000 0.818 212 A HN 1.102 nan 8.150 nan 0.000 0.443 213 A N -0.534 122.279 122.820 -0.013 0.000 2.070 213 A HA -0.141 4.180 4.320 0.001 0.000 0.220 213 A C 2.193 179.819 177.584 0.070 0.000 1.159 213 A CA 1.555 53.626 52.037 0.058 0.000 0.656 213 A CB -0.403 18.686 19.000 0.148 0.000 0.800 213 A HN 0.560 nan 8.150 nan 0.000 0.453 214 R N -0.703 119.789 120.500 -0.013 0.000 2.090 214 R HA 0.087 4.427 4.340 0.001 0.000 0.228 214 R C 1.856 177.989 176.300 -0.279 0.000 1.110 214 R CA 1.357 57.364 56.100 -0.154 0.000 0.973 214 R CB -0.306 29.916 30.300 -0.130 0.000 0.869 214 R HN 0.581 nan 8.270 nan 0.000 0.440 215 I N 0.494 121.004 120.570 -0.099 0.000 2.233 215 I HA -0.160 4.011 4.170 0.001 0.000 0.243 215 I C 0.512 176.656 176.117 0.044 0.000 1.093 215 I CA 0.368 61.635 61.300 -0.056 0.000 1.380 215 I CB -0.107 37.846 38.000 -0.077 0.000 1.067 215 I HN 0.006 nan 8.210 nan 0.000 0.413 216 L N 1.563 122.828 121.223 0.069 0.000 2.476 216 L HA 0.074 4.415 4.340 0.001 0.000 0.264 216 L C -1.174 175.818 176.870 0.204 0.000 1.224 216 L CA -1.143 53.757 54.840 0.100 0.000 0.821 216 L CB -0.680 41.411 42.059 0.053 0.000 1.101 216 L HN -0.095 nan 8.230 nan 0.000 0.488 217 P HA -0.096 nan 4.420 nan 0.000 0.218 217 P C -0.456 176.753 177.300 -0.153 0.000 1.152 217 P CA 1.034 64.094 63.100 -0.065 0.000 0.826 217 P CB 0.123 31.792 31.700 -0.052 0.000 0.790 218 K N -0.137 120.260 120.400 -0.004 0.000 2.530 218 K HA 0.395 4.716 4.320 0.001 0.000 0.230 218 K C 0.285 176.985 176.600 0.167 0.000 1.002 218 K CA -0.462 55.889 56.287 0.107 0.000 1.014 218 K CB 0.595 33.184 32.500 0.148 0.000 1.286 218 K HN -0.229 nan 8.250 nan 0.000 0.480 219 S N 1.402 117.157 115.700 0.091 0.000 2.641 219 S HA -0.071 4.399 4.470 0.001 0.000 0.239 219 S C 1.027 175.793 174.600 0.276 0.000 0.972 219 S CA 0.210 58.511 58.200 0.169 0.000 0.954 219 S CB -0.264 62.978 63.200 0.069 0.000 0.767 219 S HN 0.634 nan 8.310 nan 0.000 0.539 220 A N 1.569 124.493 122.820 0.174 0.000 3.118 220 A HA 0.514 4.834 4.320 0.001 0.000 0.256 220 A C 0.081 177.727 177.584 0.103 0.000 1.667 220 A CA -0.833 51.266 52.037 0.104 0.000 1.338 220 A CB -0.956 18.073 19.000 0.047 0.000 1.127 220 A HN 0.647 nan 8.150 nan 0.000 0.634 221 Y N 0.000 120.282 120.300 -0.030 0.000 2.660 221 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 221 Y CA 0.000 58.061 58.100 -0.065 0.000 1.940 221 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758