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 3k7a_1_E DATA FIRST_RESID 2 DATA SEQUENCE DQENERNISR LWRAFRTVKE MVKDRGYFIT QEEVELPLED FKAKYCDSMG DATA SEQUENCE RPQRKMMSFQ ANPTEESISK FPDMGSLWVE FCDEPSVGVK TMKTFVIHIQ DATA SEQUENCE EKNFQTGIFV YQNNITPSAM KLVPSIPPAT IETFNEAALV VNITHHELVP DATA SEQUENCE KHIRLSSDEK RELLKRYRLK ESQLPRIQRA DPVALYLGLK RGEVVKIIRK DATA SEQUENCE SETSGRYASY RICM 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.300 176.300 -0.001 0.000 2.045 2 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 2 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 3 Q N 0.883 120.684 119.800 0.001 0.000 0.766 3 Q HA -0.248 4.092 4.340 0.000 0.000 0.364 3 Q C -0.552 175.451 176.000 0.006 0.000 1.063 3 Q CA 1.315 57.120 55.803 0.003 0.000 0.399 3 Q CB -0.947 27.793 28.738 0.003 0.000 5.348 3 Q HN -0.008 nan 8.270 nan 0.000 0.398 4 E N 0.118 120.323 120.200 0.008 0.000 2.445 4 E HA 0.045 4.395 4.350 0.000 0.000 0.189 4 E C 0.919 177.528 176.600 0.014 0.000 1.069 4 E CA 0.347 56.753 56.400 0.011 0.000 0.871 4 E CB -0.318 29.388 29.700 0.010 0.000 0.991 4 E HN 0.463 nan 8.360 nan 0.000 0.481 5 N N 1.431 120.139 118.700 0.012 0.000 2.300 5 N HA -0.155 4.585 4.740 0.000 0.000 0.179 5 N C 1.657 177.180 175.510 0.021 0.000 1.016 5 N CA 0.737 53.796 53.050 0.015 0.000 0.876 5 N CB 0.401 38.894 38.487 0.010 0.000 0.979 5 N HN 0.078 nan 8.380 nan 0.000 0.432 6 E N 1.422 121.632 120.200 0.016 0.000 2.106 6 E HA -0.158 4.192 4.350 0.000 0.000 0.192 6 E C 2.045 178.662 176.600 0.029 0.000 0.984 6 E CA 1.291 57.701 56.400 0.017 0.000 0.806 6 E CB -0.148 29.556 29.700 0.006 0.000 0.750 6 E HN 0.507 nan 8.360 nan 0.000 0.458 7 R N -0.082 120.435 120.500 0.028 0.000 2.153 7 R HA 0.077 4.417 4.340 0.000 0.000 0.218 7 R C 2.056 178.381 176.300 0.042 0.000 1.072 7 R CA 1.282 57.404 56.100 0.036 0.000 0.990 7 R CB -0.561 29.756 30.300 0.027 0.000 0.889 7 R HN 0.044 nan 8.270 nan 0.000 0.452 8 N N 0.823 119.545 118.700 0.037 0.000 2.520 8 N HA -0.050 4.690 4.740 0.000 0.000 0.185 8 N C 1.290 176.835 175.510 0.057 0.000 1.068 8 N CA 0.832 53.905 53.050 0.039 0.000 0.911 8 N CB 0.167 38.672 38.487 0.030 0.000 0.961 8 N HN 0.404 nan 8.380 nan 0.000 0.446 9 I N -0.826 119.788 120.570 0.074 0.000 2.512 9 I HA -0.105 4.065 4.170 0.000 0.000 0.247 9 I C 2.290 178.482 176.117 0.126 0.000 1.094 9 I CA 0.159 61.530 61.300 0.119 0.000 1.427 9 I CB -0.414 37.664 38.000 0.131 0.000 1.149 9 I HN -0.012 nan 8.210 nan 0.000 0.438 10 S N 0.960 116.734 115.700 0.123 0.000 2.413 10 S HA -0.246 4.224 4.470 0.000 0.000 0.237 10 S C 2.132 176.835 174.600 0.172 0.000 1.044 10 S CA 1.740 60.064 58.200 0.208 0.000 1.024 10 S CB -0.202 63.090 63.200 0.153 0.000 0.829 10 S HN 0.297 nan 8.310 nan 0.000 0.475 11 R N -0.179 120.369 120.500 0.080 0.000 2.055 11 R HA 0.058 4.398 4.340 0.000 0.000 0.228 11 R C 2.332 178.630 176.300 -0.002 0.000 1.143 11 R CA 1.406 57.520 56.100 0.023 0.000 0.945 11 R CB -0.723 29.588 30.300 0.018 0.000 0.841 11 R HN 0.360 nan 8.270 nan 0.000 0.429 12 L N 0.515 121.753 121.223 0.025 0.000 2.187 12 L HA -0.158 4.182 4.340 0.000 0.000 0.213 12 L C 1.915 178.722 176.870 -0.103 0.000 1.100 12 L CA 1.479 56.328 54.840 0.015 0.000 0.765 12 L CB -0.393 41.707 42.059 0.069 0.000 0.904 12 L HN 0.297 nan 8.230 nan 0.000 0.437 13 W N 0.408 121.433 121.300 -0.459 0.000 2.407 13 W HA -0.110 4.550 4.660 0.000 0.000 0.305 13 W C 2.530 178.822 176.519 -0.378 0.000 1.196 13 W CA 1.460 58.279 57.345 -0.876 0.000 1.311 13 W CB -0.279 28.660 29.460 -0.869 0.000 1.135 13 W HN -0.025 nan 8.180 nan 0.000 0.514 14 R N 0.100 120.271 120.500 -0.549 0.000 2.075 14 R HA -0.051 4.289 4.340 0.000 0.000 0.232 14 R C 2.427 178.537 176.300 -0.317 0.000 1.126 14 R CA 1.459 57.185 56.100 -0.624 0.000 0.963 14 R CB -0.928 29.117 30.300 -0.425 0.000 0.858 14 R HN 0.234 nan 8.270 nan 0.000 0.435 15 A N 0.661 123.389 122.820 -0.153 0.000 1.978 15 A HA -0.202 4.118 4.320 0.000 0.000 0.220 15 A C 1.887 179.499 177.584 0.047 0.000 1.170 15 A CA 1.102 53.121 52.037 -0.031 0.000 0.636 15 A CB -0.548 18.474 19.000 0.038 0.000 0.810 15 A HN 0.339 nan 8.150 nan 0.000 0.448 16 F N 0.549 120.410 119.950 -0.150 0.000 2.113 16 F HA -0.101 4.426 4.527 0.000 0.000 0.297 16 F C 2.348 178.058 175.800 -0.149 0.000 1.103 16 F CA 1.793 59.726 58.000 -0.111 0.000 1.248 16 F CB -0.358 38.490 39.000 -0.253 0.000 0.999 16 F HN 0.249 nan 8.300 nan 0.000 0.475 17 R N -0.316 120.027 120.500 -0.261 0.000 2.096 17 R HA -0.175 4.165 4.340 0.000 0.000 0.240 17 R C 1.980 178.133 176.300 -0.246 0.000 1.139 17 R CA 2.300 58.207 56.100 -0.321 0.000 0.952 17 R CB -0.809 29.227 30.300 -0.440 0.000 0.854 17 R HN 0.283 nan 8.270 nan 0.000 0.436 18 T N 0.459 114.899 114.554 -0.189 0.000 2.674 18 T HA -0.104 4.246 4.350 0.000 0.000 0.265 18 T C 1.862 176.484 174.700 -0.129 0.000 1.039 18 T CA 1.566 63.602 62.100 -0.108 0.000 1.150 18 T CB -0.244 68.586 68.868 -0.064 0.000 0.864 18 T HN 0.070 nan 8.240 nan 0.000 0.427 19 V N 1.743 121.561 119.914 -0.161 0.000 2.392 19 V HA -0.192 3.928 4.120 0.000 0.000 0.249 19 V C 2.608 178.563 176.094 -0.231 0.000 1.059 19 V CA 1.450 63.624 62.300 -0.210 0.000 1.051 19 V CB -0.498 31.247 31.823 -0.130 0.000 0.658 19 V HN 0.378 nan 8.190 nan 0.000 0.455 20 K N 0.130 120.339 120.400 -0.317 0.000 2.002 20 K HA -0.193 4.127 4.320 0.000 0.000 0.209 20 K C 2.102 178.599 176.600 -0.172 0.000 1.048 20 K CA 1.712 57.829 56.287 -0.283 0.000 0.930 20 K CB -0.448 31.797 32.500 -0.425 0.000 0.714 20 K HN 0.583 nan 8.250 nan 0.000 0.438 21 E N 0.730 120.843 120.200 -0.146 0.000 2.070 21 E HA -0.217 4.133 4.350 0.000 0.000 0.197 21 E C 2.059 178.602 176.600 -0.094 0.000 1.004 21 E CA 1.530 57.888 56.400 -0.070 0.000 0.805 21 E CB -0.190 29.503 29.700 -0.012 0.000 0.744 21 E HN 0.232 nan 8.360 nan 0.000 0.451 22 M N 0.659 120.141 119.600 -0.197 0.000 2.082 22 M HA -0.207 4.273 4.480 0.000 0.000 0.258 22 M C 2.167 178.245 176.300 -0.371 0.000 1.069 22 M CA 1.567 56.547 55.300 -0.534 0.000 1.102 22 M CB 0.018 32.212 32.600 -0.677 0.000 1.336 22 M HN -0.000 nan 8.290 nan 0.000 0.404 23 V N 1.181 120.949 119.914 -0.244 0.000 2.427 23 V HA -0.263 3.857 4.120 0.000 0.000 0.248 23 V C 2.276 178.407 176.094 0.062 0.000 1.051 23 V CA 2.210 64.434 62.300 -0.125 0.000 1.048 23 V CB -1.131 30.581 31.823 -0.185 0.000 0.666 23 V HN 0.634 nan 8.190 nan 0.000 0.456 24 K N 0.034 120.434 120.400 -0.000 0.000 2.217 24 K HA -0.162 4.158 4.320 0.000 0.000 0.202 24 K C 1.527 178.132 176.600 0.010 0.000 1.051 24 K CA 1.878 58.180 56.287 0.024 0.000 0.952 24 K CB -0.261 32.221 32.500 -0.030 0.000 0.736 24 K HN 0.295 nan 8.250 nan 0.000 0.453 25 D N 0.974 121.359 120.400 -0.024 0.000 2.234 25 D HA -0.004 4.636 4.640 0.000 0.000 0.205 25 D C 1.711 177.978 176.300 -0.054 0.000 0.962 25 D CA 0.626 54.616 54.000 -0.017 0.000 0.855 25 D CB 0.105 40.920 40.800 0.025 0.000 0.951 25 D HN 0.241 nan 8.370 nan 0.000 0.500 26 R N -0.432 120.022 120.500 -0.076 0.000 2.235 26 R HA 0.090 4.430 4.340 0.000 0.000 0.213 26 R C 0.801 176.949 176.300 -0.254 0.000 1.059 26 R CA 0.837 56.876 56.100 -0.102 0.000 0.997 26 R CB 0.273 30.599 30.300 0.043 0.000 0.884 26 R HN 0.133 nan 8.270 nan 0.000 0.462 27 G N -0.194 108.478 108.800 -0.214 0.000 2.468 27 G HA2 -0.192 3.768 3.960 0.000 0.000 0.143 27 G HA3 -0.192 3.768 3.960 0.000 0.000 0.143 27 G C -0.835 173.776 174.900 -0.482 0.000 1.065 27 G CA -0.810 44.097 45.100 -0.323 0.000 0.776 27 G HN 0.185 nan 8.290 nan 0.000 0.486 28 Y N -1.286 119.013 120.300 -0.001 0.000 2.536 28 Y HA 0.660 5.210 4.550 0.000 0.000 0.347 28 Y C 0.127 176.090 175.900 0.105 0.000 1.000 28 Y CA -1.542 56.590 58.100 0.052 0.000 1.051 28 Y CB 1.562 40.029 38.460 0.011 0.000 1.259 28 Y HN 0.198 nan 8.280 nan 0.000 0.468 29 F N 4.290 124.351 119.950 0.185 0.000 2.466 29 F HA 0.528 5.055 4.527 0.000 0.000 0.363 29 F C -0.790 175.084 175.800 0.123 0.000 1.109 29 F CA -0.282 57.791 58.000 0.121 0.000 1.161 29 F CB -0.227 38.834 39.000 0.102 0.000 1.117 29 F HN 0.249 nan 8.300 nan 0.000 0.539 30 I N 5.600 125.950 120.570 -0.366 0.000 2.548 30 I HA 0.134 4.304 4.170 0.000 0.000 0.287 30 I C -0.235 175.604 176.117 -0.462 0.000 1.103 30 I CA -0.766 60.348 61.300 -0.311 0.000 1.049 30 I CB 2.193 40.128 38.000 -0.108 0.000 1.232 30 I HN 0.547 nan 8.210 nan 0.000 0.429 31 T N 1.187 115.471 114.554 -0.449 0.000 2.903 31 T HA -0.001 4.349 4.350 0.000 0.000 0.314 31 T C 0.779 175.379 174.700 -0.166 0.000 1.078 31 T CA -0.233 61.680 62.100 -0.312 0.000 1.114 31 T CB 1.298 70.075 68.868 -0.152 0.000 0.987 31 T HN 0.596 nan 8.240 nan 0.000 0.548 32 Q N 0.701 120.434 119.800 -0.112 0.000 2.124 32 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 32 Q C 2.094 178.076 176.000 -0.030 0.000 0.977 32 Q CA 1.887 57.654 55.803 -0.060 0.000 0.850 32 Q CB -0.366 28.351 28.738 -0.035 0.000 0.901 32 Q HN 0.901 nan 8.270 nan 0.000 0.429 33 E N -0.227 119.963 120.200 -0.017 0.000 2.150 33 E HA -0.193 4.157 4.350 0.000 0.000 0.193 33 E C 1.661 178.279 176.600 0.031 0.000 0.985 33 E CA 1.025 57.435 56.400 0.016 0.000 0.814 33 E CB -0.076 29.639 29.700 0.025 0.000 0.752 33 E HN 0.485 nan 8.360 nan 0.000 0.466 34 E N 0.421 120.621 120.200 -0.000 0.000 2.347 34 E HA -0.114 4.236 4.350 0.000 0.000 0.196 34 E C 1.617 178.209 176.600 -0.014 0.000 1.008 34 E CA 0.434 56.838 56.400 0.006 0.000 0.852 34 E CB 0.389 30.059 29.700 -0.050 0.000 0.783 34 E HN 0.047 nan 8.360 nan 0.000 0.505 35 V N 0.471 120.364 119.914 -0.035 0.000 2.492 35 V HA -0.057 4.063 4.120 0.000 0.000 0.241 35 V C 1.436 177.532 176.094 0.003 0.000 1.041 35 V CA 1.105 63.371 62.300 -0.057 0.000 1.057 35 V CB -0.049 31.734 31.823 -0.066 0.000 0.711 35 V HN 0.157 nan 8.190 nan 0.000 0.468 36 E N 0.517 120.739 120.200 0.036 0.000 2.438 36 E HA 0.037 4.387 4.350 0.000 0.000 0.192 36 E C 0.283 176.986 176.600 0.171 0.000 1.110 36 E CA -0.304 56.143 56.400 0.079 0.000 0.893 36 E CB 0.065 29.798 29.700 0.054 0.000 0.990 36 E HN 0.277 nan 8.360 nan 0.000 0.490 37 L N 3.320 124.674 121.223 0.219 0.000 2.700 37 L HA -0.009 4.331 4.340 0.000 0.000 0.272 37 L C -2.070 175.067 176.870 0.443 0.000 1.176 37 L CA -0.839 54.184 54.840 0.305 0.000 0.961 37 L CB 0.121 42.412 42.059 0.386 0.000 1.249 37 L HN -0.089 nan 8.230 nan 0.000 0.487 38 P HA -0.032 nan 4.420 nan 0.000 0.274 38 P C 0.695 177.813 177.300 -0.304 0.000 1.231 38 P CA -0.498 62.657 63.100 0.091 0.000 0.790 38 P CB 0.924 32.636 31.700 0.021 0.000 0.951 39 L N 1.689 122.304 121.223 -1.013 0.000 2.127 39 L HA -0.180 4.160 4.340 0.000 0.000 0.211 39 L C 2.248 178.832 176.870 -0.475 0.000 1.089 39 L CA 1.914 55.958 54.840 -1.326 0.000 0.757 39 L CB -0.984 40.216 42.059 -1.432 0.000 0.899 39 L HN 0.384 nan 8.230 nan 0.000 0.434 40 E N -0.055 119.963 120.200 -0.303 0.000 2.051 40 E HA -0.241 4.109 4.350 0.000 0.000 0.192 40 E C 1.736 178.280 176.600 -0.094 0.000 0.991 40 E CA 1.862 58.168 56.400 -0.156 0.000 0.799 40 E CB -0.070 29.563 29.700 -0.113 0.000 0.748 40 E HN 0.620 nan 8.360 nan 0.000 0.449 41 D N -0.491 119.875 120.400 -0.057 0.000 2.224 41 D HA -0.089 4.551 4.640 0.000 0.000 0.205 41 D C 1.553 177.864 176.300 0.019 0.000 0.965 41 D CA 0.304 54.296 54.000 -0.014 0.000 0.852 41 D CB -0.310 40.506 40.800 0.026 0.000 0.947 41 D HN 0.121 nan 8.370 nan 0.000 0.494 42 F N 1.900 121.783 119.950 -0.111 0.000 2.069 42 F HA -0.191 4.336 4.527 0.000 0.000 0.298 42 F C 1.891 177.664 175.800 -0.044 0.000 1.113 42 F CA 1.539 59.516 58.000 -0.037 0.000 1.214 42 F CB -0.047 38.852 39.000 -0.168 0.000 0.978 42 F HN -0.222 nan 8.300 nan 0.000 0.474 43 K N 0.079 120.436 120.400 -0.071 0.000 2.113 43 K HA -0.152 4.168 4.320 0.000 0.000 0.208 43 K C 2.009 178.488 176.600 -0.202 0.000 1.047 43 K CA 1.329 57.526 56.287 -0.150 0.000 0.928 43 K CB -0.578 31.878 32.500 -0.074 0.000 0.716 43 K HN 0.347 nan 8.250 nan 0.000 0.446 44 A N 0.619 123.338 122.820 -0.169 0.000 2.239 44 A HA -0.088 4.232 4.320 0.000 0.000 0.209 44 A C 1.771 179.207 177.584 -0.248 0.000 1.171 44 A CA 1.075 53.011 52.037 -0.168 0.000 0.768 44 A CB -0.105 18.824 19.000 -0.118 0.000 0.790 44 A HN 0.215 nan 8.150 nan 0.000 0.478 45 K N -2.918 117.252 120.400 -0.384 0.000 2.556 45 K HA 0.210 4.530 4.320 0.000 0.000 0.201 45 K C 0.507 176.603 176.600 -0.839 0.000 1.423 45 K CA 0.236 56.147 56.287 -0.626 0.000 1.010 45 K CB 0.447 32.476 32.500 -0.784 0.000 1.409 45 K HN 0.404 nan 8.250 nan 0.000 0.538 46 Y N -0.221 119.744 120.300 -0.559 0.000 2.426 46 Y HA 0.253 4.803 4.550 0.000 0.000 0.249 46 Y C 0.935 176.570 175.900 -0.443 0.000 1.103 46 Y CA -0.831 56.907 58.100 -0.603 0.000 1.256 46 Y CB 0.561 38.405 38.460 -1.026 0.000 1.208 46 Y HN -0.025 nan 8.280 nan 0.000 0.519 47 C N 1.208 120.346 119.300 -0.269 0.000 2.644 47 C HA 0.202 4.662 4.460 0.000 0.000 0.330 47 C C 0.815 175.730 174.990 -0.124 0.000 1.606 47 C CA -0.409 58.511 59.018 -0.163 0.000 2.115 47 C CB 0.376 28.035 27.740 -0.135 0.000 1.990 47 C HN 0.516 nan 8.230 nan 0.000 0.581 48 D N -0.519 119.830 120.400 -0.084 0.000 2.624 48 D HA 0.170 4.810 4.640 0.000 0.000 0.257 48 D C 0.925 177.189 176.300 -0.061 0.000 1.167 48 D CA 0.223 54.183 54.000 -0.067 0.000 1.086 48 D CB 0.230 41.004 40.800 -0.045 0.000 1.210 48 D HN 0.505 nan 8.370 nan 0.000 0.631 49 S N -0.851 114.821 115.700 -0.047 0.000 2.402 49 S HA -0.171 4.299 4.470 0.000 0.000 0.229 49 S C 1.942 176.521 174.600 -0.035 0.000 1.021 49 S CA 0.968 59.143 58.200 -0.041 0.000 0.974 49 S CB -0.425 62.755 63.200 -0.033 0.000 0.800 49 S HN 0.413 nan 8.310 nan 0.000 0.484 50 M N 1.902 121.483 119.600 -0.030 0.000 2.236 50 M HA 0.274 4.754 4.480 0.000 0.000 0.266 50 M C 1.535 177.819 176.300 -0.027 0.000 1.070 50 M CA 1.485 56.770 55.300 -0.025 0.000 1.137 50 M CB -0.576 32.013 32.600 -0.018 0.000 1.378 50 M HN 0.615 nan 8.290 nan 0.000 0.426 51 G N 0.218 108.998 108.800 -0.033 0.000 2.173 51 G HA2 -0.128 3.832 3.960 0.000 0.000 0.142 51 G HA3 -0.128 3.832 3.960 0.000 0.000 0.142 51 G C -0.139 174.746 174.900 -0.025 0.000 1.019 51 G CA -0.357 44.722 45.100 -0.034 0.000 0.699 51 G HN 0.432 nan 8.290 nan 0.000 0.495 52 R N 1.186 121.671 120.500 -0.024 0.000 2.428 52 R HA 0.513 4.853 4.340 0.000 0.000 0.294 52 R C -2.399 173.886 176.300 -0.025 0.000 1.000 52 R CA -1.809 54.283 56.100 -0.014 0.000 0.960 52 R CB 1.607 31.902 30.300 -0.008 0.000 1.076 52 R HN 0.113 nan 8.270 nan 0.000 0.475 53 P HA -0.029 nan 4.420 nan 0.000 0.272 53 P C -0.907 176.370 177.300 -0.038 0.000 1.223 53 P CA -0.062 63.018 63.100 -0.034 0.000 0.784 53 P CB 0.770 32.477 31.700 0.013 0.000 0.923 54 Q N 2.255 122.019 119.800 -0.060 0.000 2.721 54 Q HA 0.200 4.540 4.340 0.000 0.000 0.257 54 Q C 1.188 177.171 176.000 -0.028 0.000 1.070 54 Q CA -0.399 55.385 55.803 -0.032 0.000 0.910 54 Q CB 0.793 29.511 28.738 -0.034 0.000 1.163 54 Q HN 0.442 nan 8.270 nan 0.000 0.501 55 R N 0.456 120.942 120.500 -0.022 0.000 2.185 55 R HA -0.154 4.186 4.340 0.000 0.000 0.247 55 R C 1.101 177.429 176.300 0.047 0.000 1.159 55 R CA 1.305 57.389 56.100 -0.027 0.000 0.988 55 R CB 0.206 30.530 30.300 0.039 0.000 0.871 55 R HN 0.215 nan 8.270 nan 0.000 0.458 56 K N -0.218 120.231 120.400 0.081 0.000 2.458 56 K HA 0.060 4.380 4.320 0.000 0.000 0.194 56 K C 1.454 178.137 176.600 0.139 0.000 1.024 56 K CA 0.158 56.527 56.287 0.137 0.000 1.108 56 K CB 0.266 32.844 32.500 0.131 0.000 0.846 56 K HN 0.170 nan 8.250 nan 0.000 0.518 57 M N -0.272 119.388 119.600 0.100 0.000 2.516 57 M HA 0.088 4.568 4.480 0.000 0.000 0.259 57 M C 1.516 177.946 176.300 0.217 0.000 1.146 57 M CA 0.774 56.148 55.300 0.122 0.000 1.122 57 M CB 0.378 33.012 32.600 0.057 0.000 1.341 57 M HN 0.124 nan 8.290 nan 0.000 0.478 58 M N -0.356 119.304 119.600 0.099 0.000 2.236 58 M HA 0.023 4.503 4.480 0.000 0.000 0.266 58 M C 0.625 177.080 176.300 0.258 0.000 1.070 58 M CA 0.315 55.566 55.300 -0.082 0.000 1.137 58 M CB -0.205 31.876 32.600 -0.864 0.000 1.378 58 M HN -0.025 nan 8.290 nan 0.000 0.426 59 S N 2.458 118.340 115.700 0.304 0.000 3.480 59 S HA -0.030 4.440 4.470 0.000 0.000 0.411 59 S C -0.359 174.250 174.600 0.014 0.000 1.164 59 S CA 0.368 58.661 58.200 0.154 0.000 1.084 59 S CB -1.087 62.231 63.200 0.198 0.000 0.759 59 S HN 0.338 nan 8.310 nan 0.000 0.515 60 F N 0.595 120.273 119.950 -0.453 0.000 2.650 60 F HA 0.685 5.212 4.527 0.000 0.000 0.320 60 F C -0.663 174.917 175.800 -0.367 0.000 1.091 60 F CA -1.363 56.501 58.000 -0.228 0.000 0.962 60 F CB 1.549 40.583 39.000 0.056 0.000 1.363 60 F HN 0.348 nan 8.300 nan 0.000 0.482 61 Q N 2.043 121.872 119.800 0.049 0.000 2.333 61 Q HA 0.746 5.086 4.340 0.000 0.000 0.267 61 Q C -1.721 174.303 176.000 0.039 0.000 1.012 61 Q CA -1.019 54.793 55.803 0.015 0.000 0.824 61 Q CB 2.015 30.967 28.738 0.357 0.000 1.290 61 Q HN 1.082 nan 8.270 nan 0.000 0.449 62 A N 4.212 126.926 122.820 -0.176 0.000 2.374 62 A HA 0.688 5.008 4.320 0.000 0.000 0.317 62 A C -1.053 176.522 177.584 -0.014 0.000 1.094 62 A CA -0.767 51.269 52.037 -0.001 0.000 0.765 62 A CB 1.401 20.392 19.000 -0.015 0.000 1.268 62 A HN 0.833 nan 8.150 nan 0.000 0.438 63 N N 0.738 119.555 118.700 0.196 0.000 2.335 63 N HA 0.577 5.317 4.740 0.000 0.000 0.304 63 N C -3.049 172.730 175.510 0.448 0.000 1.135 63 N CA -1.448 51.775 53.050 0.288 0.000 0.817 63 N CB 1.997 40.607 38.487 0.204 0.000 1.294 63 N HN 0.285 nan 8.380 nan 0.000 0.497 64 P HA 0.060 nan 4.420 nan 0.000 0.271 64 P C 0.121 177.487 177.300 0.110 0.000 1.220 64 P CA -0.157 63.016 63.100 0.121 0.000 0.768 64 P CB 0.125 31.823 31.700 -0.004 0.000 0.848 65 T N -0.412 114.204 114.554 0.104 0.000 2.791 65 T HA -0.005 4.345 4.350 0.000 0.000 0.323 65 T C 0.995 175.726 174.700 0.053 0.000 1.082 65 T CA -0.035 62.132 62.100 0.112 0.000 1.084 65 T CB 0.274 69.241 68.868 0.166 0.000 0.992 65 T HN 0.404 nan 8.240 nan 0.000 0.547 66 E N -0.073 120.145 120.200 0.030 0.000 2.482 66 E HA -0.051 4.299 4.350 0.000 0.000 0.196 66 E C 1.915 178.535 176.600 0.034 0.000 1.047 66 E CA 0.431 56.844 56.400 0.022 0.000 0.869 66 E CB 0.080 29.780 29.700 -0.001 0.000 0.836 66 E HN 0.884 nan 8.360 nan 0.000 0.520 67 E N 0.531 120.760 120.200 0.049 0.000 2.112 67 E HA -0.091 4.259 4.350 0.000 0.000 0.190 67 E C 1.738 178.380 176.600 0.070 0.000 0.979 67 E CA 0.804 57.238 56.400 0.056 0.000 0.814 67 E CB 0.226 29.967 29.700 0.068 0.000 0.762 67 E HN 0.004 nan 8.360 nan 0.000 0.460 68 S N 0.593 116.336 115.700 0.072 0.000 2.387 68 S HA -0.045 4.425 4.470 0.000 0.000 0.226 68 S C 1.840 176.528 174.600 0.147 0.000 1.026 68 S CA 0.693 58.958 58.200 0.109 0.000 0.972 68 S CB -0.106 63.080 63.200 -0.023 0.000 0.814 68 S HN 0.297 nan 8.310 nan 0.000 0.477 69 I N 1.135 121.753 120.570 0.080 0.000 2.916 69 I HA -0.088 4.082 4.170 0.000 0.000 0.267 69 I C 2.366 178.514 176.117 0.051 0.000 1.263 69 I CA 0.417 61.760 61.300 0.073 0.000 1.471 69 I CB -0.208 37.822 38.000 0.049 0.000 1.089 69 I HN 0.241 nan 8.210 nan 0.000 0.468 70 S N 0.554 116.279 115.700 0.042 0.000 2.383 70 S HA -0.127 4.343 4.470 0.000 0.000 0.227 70 S C 2.046 176.627 174.600 -0.033 0.000 1.026 70 S CA 1.449 59.655 58.200 0.009 0.000 0.981 70 S CB 0.114 63.322 63.200 0.013 0.000 0.818 70 S HN 0.375 nan 8.310 nan 0.000 0.472 71 K N -0.916 119.453 120.400 -0.051 0.000 2.190 71 K HA 0.169 4.489 4.320 0.000 0.000 0.202 71 K C -0.526 175.826 176.600 -0.414 0.000 1.045 71 K CA 0.453 56.576 56.287 -0.274 0.000 0.976 71 K CB 0.203 32.451 32.500 -0.421 0.000 0.849 71 K HN 0.267 nan 8.250 nan 0.000 0.468 72 F N 1.398 121.336 119.950 -0.020 0.000 2.319 72 F HA 0.287 4.814 4.527 0.000 0.000 0.356 72 F C -2.095 173.694 175.800 -0.017 0.000 1.100 72 F CA -2.503 55.485 58.000 -0.019 0.000 1.220 72 F CB 1.208 40.186 39.000 -0.035 0.000 1.506 72 F HN -0.055 nan 8.300 nan 0.000 0.512 73 P HA -0.091 nan 4.420 nan 0.000 0.221 73 P C 0.879 178.228 177.300 0.081 0.000 1.150 73 P CA 1.212 64.355 63.100 0.072 0.000 0.800 73 P CB 0.383 32.104 31.700 0.035 0.000 0.787 74 D N -1.120 119.337 120.400 0.095 0.000 2.277 74 D HA -0.009 4.631 4.640 0.000 0.000 0.208 74 D C 1.092 177.446 176.300 0.091 0.000 0.962 74 D CA 0.245 54.295 54.000 0.083 0.000 0.865 74 D CB -0.632 40.215 40.800 0.078 0.000 0.939 74 D HN 0.207 nan 8.370 nan 0.000 0.510 75 M N 1.156 120.819 119.600 0.106 0.000 2.338 75 M HA 0.180 4.660 4.480 0.000 0.000 0.360 75 M C 0.484 176.841 176.300 0.094 0.000 1.547 75 M CA 0.444 55.787 55.300 0.071 0.000 1.001 75 M CB 0.468 33.058 32.600 -0.018 0.000 2.008 75 M HN 0.017 nan 8.290 nan 0.000 0.464 76 G N 2.882 111.765 108.800 0.139 0.000 3.211 76 G HA2 0.508 4.468 3.960 0.000 0.000 0.167 76 G HA3 0.508 4.468 3.960 0.000 0.000 0.167 76 G C -1.233 173.808 174.900 0.234 0.000 1.212 76 G CA -0.718 44.481 45.100 0.164 0.000 0.928 76 G HN 0.707 nan 8.290 nan 0.000 0.607 77 S N -0.361 115.465 115.700 0.210 0.000 2.564 77 S HA 0.429 4.899 4.470 0.000 0.000 0.278 77 S C -0.320 174.305 174.600 0.041 0.000 1.333 77 S CA -0.181 58.136 58.200 0.195 0.000 1.048 77 S CB 1.109 64.545 63.200 0.394 0.000 0.900 77 S HN 0.572 nan 8.310 nan 0.000 0.505 78 L N 3.478 124.575 121.223 -0.210 0.000 2.362 78 L HA 0.670 5.010 4.340 0.000 0.000 0.271 78 L C -1.437 175.121 176.870 -0.519 0.000 1.002 78 L CA -0.578 54.023 54.840 -0.399 0.000 0.818 78 L CB 1.428 43.073 42.059 -0.691 0.000 1.298 78 L HN 0.822 nan 8.230 nan 0.000 0.420 79 W N 6.372 127.250 121.300 -0.703 0.000 2.739 79 W HA 0.654 5.314 4.660 0.000 0.000 0.331 79 W C -2.074 174.231 176.519 -0.357 0.000 1.049 79 W CA -0.705 56.262 57.345 -0.629 0.000 1.234 79 W CB 1.986 31.031 29.460 -0.691 0.000 1.404 79 W HN 0.270 nan 8.180 nan 0.000 0.477 80 V N 4.614 123.799 119.914 -1.214 0.000 2.448 80 V HA 0.336 4.456 4.120 0.000 0.000 0.295 80 V C -0.579 174.887 176.094 -1.046 0.000 1.025 80 V CA -0.662 61.049 62.300 -0.982 0.000 0.859 80 V CB 1.538 32.782 31.823 -0.965 0.000 0.988 80 V HN 0.578 nan 8.190 nan 0.000 0.431 81 E N 3.474 123.346 120.200 -0.547 0.000 2.246 81 E HA 0.591 4.941 4.350 0.000 0.000 0.266 81 E C -1.749 174.683 176.600 -0.280 0.000 0.880 81 E CA -0.635 55.649 56.400 -0.194 0.000 0.762 81 E CB 1.437 31.316 29.700 0.297 0.000 1.180 81 E HN 0.497 nan 8.360 nan 0.000 0.416 82 F N 3.037 122.926 119.950 -0.102 0.000 2.411 82 F HA 0.311 4.838 4.527 0.000 0.000 0.350 82 F C 0.491 176.227 175.800 -0.106 0.000 1.114 82 F CA -0.841 57.081 58.000 -0.130 0.000 1.135 82 F CB 0.903 39.868 39.000 -0.059 0.000 1.120 82 F HN 0.383 nan 8.300 nan 0.000 0.495 83 C N 3.770 123.025 119.300 -0.075 0.000 2.601 83 C HA 0.139 4.599 4.460 0.000 0.000 0.409 83 C C 1.713 176.730 174.990 0.046 0.000 1.293 83 C CA -0.209 58.793 59.018 -0.027 0.000 2.101 83 C CB 0.013 27.661 27.740 -0.153 0.000 2.639 83 C HN 0.896 nan 8.230 nan 0.000 0.592 84 D N 1.269 121.714 120.400 0.074 0.000 2.271 84 D HA 0.032 4.672 4.640 0.000 0.000 0.206 84 D C 0.387 176.719 176.300 0.052 0.000 0.967 84 D CA 0.793 54.831 54.000 0.063 0.000 0.867 84 D CB 0.221 41.062 40.800 0.068 0.000 0.960 84 D HN 0.737 nan 8.370 nan 0.000 0.509 85 E N 0.897 121.133 120.200 0.059 0.000 2.180 85 E HA 0.102 4.452 4.350 0.000 0.000 0.283 85 E C -1.677 174.952 176.600 0.048 0.000 1.061 85 E CA -1.452 54.982 56.400 0.056 0.000 0.861 85 E CB 1.505 31.247 29.700 0.071 0.000 1.056 85 E HN 0.036 nan 8.360 nan 0.000 0.407 86 P HA -0.182 nan 4.420 nan 0.000 0.216 86 P C 0.235 177.567 177.300 0.054 0.000 1.153 86 P CA 1.161 64.287 63.100 0.042 0.000 0.858 86 P CB 0.320 32.042 31.700 0.036 0.000 0.789 87 S N -0.501 115.229 115.700 0.051 0.000 2.474 87 S HA 0.321 4.791 4.470 0.000 0.000 0.321 87 S C -0.505 174.129 174.600 0.058 0.000 1.080 87 S CA -0.797 57.434 58.200 0.052 0.000 1.106 87 S CB 0.126 63.351 63.200 0.041 0.000 0.984 87 S HN -0.296 nan 8.310 nan 0.000 0.464 88 V N 5.554 125.506 119.914 0.063 0.000 2.439 88 V HA 0.379 4.499 4.120 0.000 0.000 0.271 88 V C 1.369 177.511 176.094 0.080 0.000 1.040 88 V CA -0.230 62.131 62.300 0.101 0.000 1.002 88 V CB 0.387 32.310 31.823 0.166 0.000 1.000 88 V HN 0.911 nan 8.190 nan 0.000 0.477 89 G N 2.730 111.578 108.800 0.080 0.000 2.539 89 G HA2 0.323 4.283 3.960 0.000 0.000 0.258 89 G HA3 0.323 4.283 3.960 0.000 0.000 0.258 89 G C 0.992 175.925 174.900 0.055 0.000 1.202 89 G CA -0.174 44.960 45.100 0.057 0.000 0.851 89 G HN 0.589 nan 8.290 nan 0.000 0.556 90 V N 0.712 120.647 119.914 0.036 0.000 2.720 90 V HA -0.089 4.031 4.120 0.000 0.000 0.256 90 V C 2.491 178.602 176.094 0.030 0.000 1.082 90 V CA 2.073 64.390 62.300 0.027 0.000 1.101 90 V CB -0.469 31.364 31.823 0.017 0.000 0.693 90 V HN 0.776 nan 8.190 nan 0.000 0.479 91 K N -0.720 119.702 120.400 0.036 0.000 2.167 91 K HA -0.060 4.260 4.320 0.000 0.000 0.203 91 K C 2.027 178.658 176.600 0.052 0.000 1.052 91 K CA 1.615 57.924 56.287 0.038 0.000 0.956 91 K CB -0.243 32.279 32.500 0.037 0.000 0.735 91 K HN 0.526 nan 8.250 nan 0.000 0.451 92 T N 1.514 116.109 114.554 0.070 0.000 2.777 92 T HA -0.163 4.187 4.350 0.000 0.000 0.266 92 T C 1.740 176.488 174.700 0.080 0.000 1.040 92 T CA 1.143 63.303 62.100 0.100 0.000 1.141 92 T CB -0.146 68.809 68.868 0.145 0.000 0.868 92 T HN 0.100 nan 8.240 nan 0.000 0.444 93 M N 1.584 121.206 119.600 0.037 0.000 2.106 93 M HA -0.101 4.379 4.480 0.000 0.000 0.259 93 M C 1.950 178.256 176.300 0.010 0.000 1.068 93 M CA 1.648 56.921 55.300 -0.045 0.000 1.100 93 M CB -0.331 32.253 32.600 -0.026 0.000 1.351 93 M HN -0.023 nan 8.290 nan 0.000 0.404 94 K N -0.700 119.715 120.400 0.025 0.000 2.002 94 K HA -0.079 4.241 4.320 0.000 0.000 0.209 94 K C 1.738 178.360 176.600 0.037 0.000 1.048 94 K CA 2.346 58.645 56.287 0.020 0.000 0.930 94 K CB -0.984 31.526 32.500 0.017 0.000 0.714 94 K HN 0.457 nan 8.250 nan 0.000 0.438 95 T N 0.679 115.274 114.554 0.068 0.000 2.721 95 T HA -0.174 4.176 4.350 0.000 0.000 0.268 95 T C 1.470 176.258 174.700 0.147 0.000 1.038 95 T CA 1.613 63.769 62.100 0.094 0.000 1.145 95 T CB -0.458 68.477 68.868 0.111 0.000 0.858 95 T HN 0.275 nan 8.240 nan 0.000 0.459 96 F N 1.649 121.585 119.950 -0.022 0.000 2.098 96 F HA -0.028 4.499 4.527 0.000 0.000 0.294 96 F C 2.282 178.083 175.800 0.000 0.000 1.107 96 F CA 0.522 58.510 58.000 -0.020 0.000 1.234 96 F CB -0.757 38.069 39.000 -0.290 0.000 1.002 96 F HN -0.096 nan 8.300 nan 0.000 0.472 97 V N 1.020 120.844 119.914 -0.149 0.000 2.380 97 V HA -0.336 3.784 4.120 0.000 0.000 0.251 97 V C 2.470 178.462 176.094 -0.171 0.000 1.063 97 V CA 2.190 64.367 62.300 -0.205 0.000 1.055 97 V CB -0.723 31.050 31.823 -0.083 0.000 0.657 97 V HN 0.386 nan 8.190 nan 0.000 0.455 98 I N -0.560 119.955 120.570 -0.092 0.000 2.133 98 I HA -0.278 3.892 4.170 0.000 0.000 0.238 98 I C 2.553 178.603 176.117 -0.111 0.000 1.074 98 I CA 2.088 63.341 61.300 -0.078 0.000 1.342 98 I CB -0.568 37.418 38.000 -0.023 0.000 1.053 98 I HN 0.374 nan 8.210 nan 0.000 0.404 99 H N 1.080 120.048 119.070 -0.170 0.000 2.390 99 H HA -0.174 4.382 4.556 0.000 0.000 0.298 99 H C 2.013 177.163 175.328 -0.296 0.000 1.106 99 H CA 1.937 57.857 56.048 -0.214 0.000 1.297 99 H CB -0.078 29.583 29.762 -0.169 0.000 1.375 99 H HN 0.285 nan 8.280 nan 0.000 0.509 100 I N -0.161 120.208 120.570 -0.335 0.000 2.162 100 I HA -0.241 3.929 4.170 0.000 0.000 0.238 100 I C 2.672 178.557 176.117 -0.386 0.000 1.076 100 I CA 1.498 62.634 61.300 -0.273 0.000 1.353 100 I CB -0.503 37.379 38.000 -0.198 0.000 1.063 100 I HN 0.375 nan 8.210 nan 0.000 0.408 101 Q N 1.132 120.767 119.800 -0.275 0.000 2.135 101 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 101 Q C 1.968 177.809 176.000 -0.266 0.000 0.981 101 Q CA 1.867 57.536 55.803 -0.225 0.000 0.856 101 Q CB 0.064 28.710 28.738 -0.155 0.000 0.902 101 Q HN 0.548 nan 8.270 nan 0.000 0.425 102 E N 0.165 120.185 120.200 -0.298 0.000 2.001 102 E HA -0.159 4.191 4.350 0.000 0.000 0.193 102 E C 1.938 178.297 176.600 -0.402 0.000 0.994 102 E CA 0.999 57.225 56.400 -0.291 0.000 0.815 102 E CB 0.000 29.550 29.700 -0.250 0.000 0.770 102 E HN 0.144 nan 8.360 nan 0.000 0.453 103 K N 0.673 120.696 120.400 -0.629 0.000 2.442 103 K HA -0.124 4.196 4.320 0.000 0.000 0.199 103 K C 0.059 176.145 176.600 -0.858 0.000 1.044 103 K CA 0.385 56.177 56.287 -0.824 0.000 0.941 103 K CB -0.736 30.992 32.500 -1.288 0.000 0.759 103 K HN 0.317 nan 8.250 nan 0.000 0.472 104 N N -0.123 118.158 118.700 -0.699 0.000 2.663 104 N HA -0.182 4.558 4.740 0.000 0.000 0.263 104 N C -1.034 174.248 175.510 -0.381 0.000 1.109 104 N CA -0.169 52.625 53.050 -0.427 0.000 0.701 104 N CB -1.043 37.290 38.487 -0.257 0.000 0.879 104 N HN 0.037 nan 8.380 nan 0.000 0.550 105 F N 0.045 119.918 119.950 -0.128 0.000 2.375 105 F HA 0.241 4.769 4.527 0.000 0.000 0.317 105 F C 1.829 177.600 175.800 -0.049 0.000 1.124 105 F CA -0.579 57.373 58.000 -0.080 0.000 1.050 105 F CB 0.847 39.796 39.000 -0.085 0.000 1.314 105 F HN 0.203 nan 8.300 nan 0.000 0.511 106 Q N -0.348 119.581 119.800 0.215 0.000 2.263 106 Q HA 0.125 4.465 4.340 0.000 0.000 0.196 106 Q C -0.319 175.740 176.000 0.098 0.000 0.965 106 Q CA 0.790 56.665 55.803 0.120 0.000 0.851 106 Q CB 0.565 29.372 28.738 0.114 0.000 0.948 106 Q HN 0.702 nan 8.270 nan 0.000 0.516 107 T N -0.032 114.572 114.554 0.083 0.000 2.829 107 T HA 0.653 5.003 4.350 0.000 0.000 0.280 107 T C -0.659 174.053 174.700 0.020 0.000 0.999 107 T CA -0.474 61.652 62.100 0.044 0.000 0.983 107 T CB 1.632 70.512 68.868 0.019 0.000 0.968 107 T HN 0.313 nan 8.240 nan 0.000 0.446 108 G N 2.225 111.069 108.800 0.072 0.000 2.730 108 G HA2 0.614 4.574 3.960 0.000 0.000 0.291 108 G HA3 0.614 4.574 3.960 0.000 0.000 0.291 108 G C -0.625 174.448 174.900 0.289 0.000 1.456 108 G CA -0.629 44.572 45.100 0.168 0.000 0.996 108 G HN 0.768 nan 8.290 nan 0.000 0.528 109 I N 2.452 123.099 120.570 0.128 0.000 2.312 109 I HA 0.243 4.413 4.170 0.000 0.000 0.291 109 I C -0.768 175.389 176.117 0.066 0.000 1.031 109 I CA -0.563 60.734 61.300 -0.004 0.000 1.293 109 I CB 1.145 38.923 38.000 -0.370 0.000 1.403 109 I HN 0.330 nan 8.210 nan 0.000 0.484 110 F N 8.164 128.070 119.950 -0.073 0.000 2.293 110 F HA 0.402 4.929 4.527 0.000 0.000 0.370 110 F C -0.227 175.484 175.800 -0.147 0.000 1.090 110 F CA -0.904 56.892 58.000 -0.342 0.000 1.133 110 F CB 0.790 39.514 39.000 -0.461 0.000 1.360 110 F HN 0.042 nan 8.300 nan 0.000 0.489 111 V N 8.032 127.615 119.914 -0.552 0.000 2.408 111 V HA 0.124 4.244 4.120 0.000 0.000 0.267 111 V C -0.226 175.558 176.094 -0.516 0.000 1.047 111 V CA -0.446 61.554 62.300 -0.500 0.000 0.937 111 V CB -0.613 30.776 31.823 -0.723 0.000 0.999 111 V HN 0.599 nan 8.190 nan 0.000 0.472 112 Y N 2.299 122.320 120.300 -0.465 0.000 2.488 112 Y HA 0.581 5.131 4.550 0.000 0.000 0.325 112 Y C 1.035 176.833 175.900 -0.170 0.000 1.204 112 Y CA -1.033 56.833 58.100 -0.391 0.000 1.229 112 Y CB 1.143 39.399 38.460 -0.341 0.000 1.274 112 Y HN 0.431 nan 8.280 nan 0.000 0.493 113 Q N 0.714 120.502 119.800 -0.019 0.000 2.107 113 Q HA 0.038 4.378 4.340 0.000 0.000 0.195 113 Q C 0.754 176.747 176.000 -0.011 0.000 0.964 113 Q CA 1.393 57.175 55.803 -0.035 0.000 0.833 113 Q CB 0.138 28.881 28.738 0.009 0.000 0.910 113 Q HN 0.917 nan 8.270 nan 0.000 0.465 114 N N -0.083 118.671 118.700 0.090 0.000 2.646 114 N HA 0.021 4.761 4.740 0.000 0.000 0.214 114 N C -0.271 175.351 175.510 0.187 0.000 1.042 114 N CA 0.227 53.333 53.050 0.094 0.000 0.925 114 N CB 0.737 39.263 38.487 0.064 0.000 1.383 114 N HN 0.167 nan 8.380 nan 0.000 0.439 115 N N 0.236 119.079 118.700 0.238 0.000 3.322 115 N HA 0.218 4.958 4.740 0.000 0.000 0.233 115 N C -1.908 173.595 175.510 -0.012 0.000 1.399 115 N CA -0.475 52.687 53.050 0.187 0.000 0.894 115 N CB 1.425 39.968 38.487 0.093 0.000 1.440 115 N HN -0.117 nan 8.380 nan 0.000 0.503 116 I N 0.684 121.124 120.570 -0.218 0.000 2.562 116 I HA 0.275 4.445 4.170 0.000 0.000 0.301 116 I C 0.283 176.341 176.117 -0.097 0.000 1.003 116 I CA -0.752 60.424 61.300 -0.208 0.000 1.127 116 I CB 2.039 39.808 38.000 -0.384 0.000 1.304 116 I HN 0.446 nan 8.210 nan 0.000 0.446 117 T N 5.923 120.451 114.554 -0.044 0.000 2.908 117 T HA 0.025 4.375 4.350 0.000 0.000 0.301 117 T C -1.830 172.852 174.700 -0.029 0.000 1.019 117 T CA -0.630 61.458 62.100 -0.021 0.000 1.152 117 T CB 0.303 69.170 68.868 -0.001 0.000 0.966 117 T HN 0.427 nan 8.240 nan 0.000 0.540 118 P HA -0.037 nan 4.420 nan 0.000 0.225 118 P C 1.269 178.562 177.300 -0.011 0.000 1.148 118 P CA 0.641 63.730 63.100 -0.018 0.000 0.779 118 P CB 0.085 31.778 31.700 -0.011 0.000 0.780 119 S N -0.326 115.370 115.700 -0.007 0.000 2.395 119 S HA -0.006 4.464 4.470 0.000 0.000 0.225 119 S C 2.025 176.624 174.600 -0.002 0.000 1.027 119 S CA 1.060 59.259 58.200 -0.002 0.000 0.965 119 S CB -0.773 62.428 63.200 0.002 0.000 0.812 119 S HN 0.169 nan 8.310 nan 0.000 0.482 120 A N 1.531 124.349 122.820 -0.003 0.000 2.067 120 A HA 0.156 4.477 4.320 0.000 0.000 0.217 120 A C 2.012 179.593 177.584 -0.005 0.000 1.156 120 A CA 0.693 52.730 52.037 -0.001 0.000 0.683 120 A CB -0.422 18.582 19.000 0.008 0.000 0.808 120 A HN 0.326 nan 8.150 nan 0.000 0.455 121 M N -0.047 119.544 119.600 -0.015 0.000 2.229 121 M HA -0.068 4.412 4.480 0.000 0.000 0.264 121 M C 1.160 177.460 176.300 -0.000 0.000 1.063 121 M CA 1.278 56.570 55.300 -0.014 0.000 1.114 121 M CB -0.844 31.741 32.600 -0.026 0.000 1.387 121 M HN 0.325 nan 8.290 nan 0.000 0.420 122 K N 0.653 121.053 120.400 -0.001 0.000 2.522 122 K HA 0.123 4.443 4.320 0.000 0.000 0.194 122 K C 0.920 177.522 176.600 0.004 0.000 1.026 122 K CA 0.169 56.457 56.287 0.002 0.000 1.119 122 K CB -0.058 32.442 32.500 0.001 0.000 0.856 122 K HN 0.346 nan 8.250 nan 0.000 0.513 123 L N -0.339 120.887 121.223 0.005 0.000 3.014 123 L HA 0.115 4.455 4.340 0.000 0.000 0.263 123 L C 1.235 178.112 176.870 0.011 0.000 1.207 123 L CA -0.215 54.628 54.840 0.004 0.000 1.017 123 L CB 0.440 42.500 42.059 0.001 0.000 1.360 123 L HN -0.101 nan 8.230 nan 0.000 0.560 124 V N 0.911 120.838 119.914 0.020 0.000 2.341 124 V HA 0.004 4.124 4.120 0.000 0.000 0.240 124 V C -0.737 175.374 176.094 0.028 0.000 1.035 124 V CA 1.169 63.492 62.300 0.037 0.000 1.033 124 V CB -0.852 31.002 31.823 0.051 0.000 0.678 124 V HN 0.356 nan 8.190 nan 0.000 0.464 125 P HA 0.055 nan 4.420 nan 0.000 0.253 125 P C 0.955 178.259 177.300 0.007 0.000 1.508 125 P CA 0.658 63.768 63.100 0.017 0.000 0.883 125 P CB -0.283 31.427 31.700 0.018 0.000 1.519 126 S N -0.194 115.507 115.700 0.001 0.000 2.603 126 S HA 0.044 4.514 4.470 0.000 0.000 0.220 126 S C 0.988 175.579 174.600 -0.016 0.000 0.967 126 S CA -0.180 58.016 58.200 -0.007 0.000 0.920 126 S CB -1.003 62.191 63.200 -0.009 0.000 0.773 126 S HN 0.322 nan 8.310 nan 0.000 0.529 127 I N -0.919 119.640 120.570 -0.018 0.000 2.925 127 I HA 0.490 4.660 4.170 0.000 0.000 0.296 127 I C -3.043 173.062 176.117 -0.020 0.000 1.413 127 I CA -2.502 58.780 61.300 -0.029 0.000 0.932 127 I CB 1.069 39.038 38.000 -0.051 0.000 1.873 127 I HN -0.194 nan 8.210 nan 0.000 0.619 128 P HA 0.204 nan 4.420 nan 0.000 0.269 128 P C -1.697 175.598 177.300 -0.009 0.000 1.215 128 P CA -0.699 62.399 63.100 -0.004 0.000 0.780 128 P CB 0.240 31.940 31.700 -0.000 0.000 0.898 129 P HA 0.103 nan 4.420 nan 0.000 0.249 129 P C 0.298 177.609 177.300 0.018 0.000 1.229 129 P CA 0.236 63.343 63.100 0.011 0.000 0.788 129 P CB 0.142 31.852 31.700 0.016 0.000 1.072 130 A N 1.191 124.018 122.820 0.011 0.000 2.492 130 A HA 0.407 4.727 4.320 0.000 0.000 0.254 130 A C 0.766 178.365 177.584 0.024 0.000 1.091 130 A CA 0.044 52.093 52.037 0.020 0.000 0.768 130 A CB -0.316 18.686 19.000 0.003 0.000 1.028 130 A HN 0.325 nan 8.150 nan 0.000 0.498 131 T N 0.298 114.878 114.554 0.044 0.000 2.927 131 T HA 0.748 5.098 4.350 0.000 0.000 0.281 131 T C -0.157 174.589 174.700 0.077 0.000 0.998 131 T CA -0.496 61.638 62.100 0.057 0.000 1.019 131 T CB 0.947 69.854 68.868 0.065 0.000 1.061 131 T HN 0.398 nan 8.240 nan 0.000 0.518 132 I N 0.575 121.209 120.570 0.107 0.000 2.619 132 I HA 0.400 4.570 4.170 0.000 0.000 0.292 132 I C -0.585 175.661 176.117 0.214 0.000 1.100 132 I CA -0.715 60.693 61.300 0.181 0.000 1.043 132 I CB 2.517 40.628 38.000 0.185 0.000 1.239 132 I HN 0.713 nan 8.210 nan 0.000 0.420 133 E N 3.566 123.943 120.200 0.296 0.000 2.241 133 E HA 0.332 4.682 4.350 0.000 0.000 0.263 133 E C -1.017 175.865 176.600 0.469 0.000 0.882 133 E CA -0.738 55.876 56.400 0.357 0.000 0.769 133 E CB 2.026 31.998 29.700 0.452 0.000 1.185 133 E HN 0.604 nan 8.360 nan 0.000 0.415 134 T N 0.118 114.889 114.554 0.361 0.000 2.727 134 T HA 0.454 4.804 4.350 0.000 0.000 0.298 134 T C -0.471 174.477 174.700 0.413 0.000 0.942 134 T CA -0.491 61.870 62.100 0.435 0.000 0.997 134 T CB -0.162 68.846 68.868 0.235 0.000 0.917 134 T HN 0.152 nan 8.240 nan 0.000 0.487 135 F N 3.470 123.521 119.950 0.169 0.000 2.403 135 F HA 0.391 4.918 4.527 0.000 0.000 0.355 135 F C 0.608 176.070 175.800 -0.563 0.000 1.119 135 F CA -1.419 56.514 58.000 -0.113 0.000 1.007 135 F CB 1.286 40.194 39.000 -0.153 0.000 1.194 135 F HN 0.580 nan 8.300 nan 0.000 0.443 136 N N 3.126 121.388 118.700 -0.730 0.000 2.513 136 N HA -0.017 4.723 4.740 0.000 0.000 0.268 136 N C 1.124 176.382 175.510 -0.421 0.000 1.180 136 N CA 0.432 52.882 53.050 -1.001 0.000 0.948 136 N CB 0.810 38.907 38.487 -0.651 0.000 1.083 136 N HN 0.725 nan 8.380 nan 0.000 0.455 137 E N 2.511 122.503 120.200 -0.347 0.000 2.130 137 E HA -0.238 4.112 4.350 0.000 0.000 0.196 137 E C 1.460 178.003 176.600 -0.095 0.000 0.998 137 E CA 1.639 57.951 56.400 -0.147 0.000 0.806 137 E CB -0.083 29.567 29.700 -0.084 0.000 0.738 137 E HN 0.759 nan 8.360 nan 0.000 0.459 138 A N 1.513 124.267 122.820 -0.110 0.000 1.883 138 A HA -0.140 4.180 4.320 0.000 0.000 0.217 138 A C 2.357 179.903 177.584 -0.065 0.000 1.186 138 A CA 1.797 53.790 52.037 -0.074 0.000 0.624 138 A CB -0.561 18.397 19.000 -0.070 0.000 0.822 138 A HN 0.293 nan 8.150 nan 0.000 0.444 139 A N -1.202 121.572 122.820 -0.077 0.000 2.216 139 A HA 0.257 4.577 4.320 0.000 0.000 0.214 139 A C 1.808 179.384 177.584 -0.014 0.000 1.160 139 A CA 1.042 53.046 52.037 -0.055 0.000 0.725 139 A CB -0.402 18.553 19.000 -0.075 0.000 0.784 139 A HN 0.478 nan 8.150 nan 0.000 0.472 140 L N -1.522 119.694 121.223 -0.011 0.000 2.609 140 L HA 0.040 4.380 4.340 0.000 0.000 0.230 140 L C 1.986 178.842 176.870 -0.023 0.000 1.087 140 L CA 0.039 54.886 54.840 0.013 0.000 0.874 140 L CB 0.127 42.199 42.059 0.023 0.000 1.114 140 L HN 0.157 nan 8.230 nan 0.000 0.488 141 V N -0.115 119.777 119.914 -0.038 0.000 2.332 141 V HA -0.160 3.960 4.120 0.000 0.000 0.248 141 V C 1.009 177.061 176.094 -0.069 0.000 1.055 141 V CA 1.010 63.275 62.300 -0.058 0.000 1.038 141 V CB -0.388 31.405 31.823 -0.049 0.000 0.651 141 V HN 0.106 nan 8.190 nan 0.000 0.450 142 V N 0.904 120.788 119.914 -0.050 0.000 2.459 142 V HA 0.363 4.483 4.120 0.000 0.000 0.295 142 V C -0.059 176.010 176.094 -0.041 0.000 1.029 142 V CA -0.858 61.417 62.300 -0.040 0.000 0.874 142 V CB 1.508 33.314 31.823 -0.029 0.000 0.985 142 V HN 0.377 nan 8.190 nan 0.000 0.438 143 N N 3.776 122.454 118.700 -0.036 0.000 2.427 143 N HA 0.121 4.861 4.740 0.000 0.000 0.269 143 N C 1.188 176.606 175.510 -0.154 0.000 1.235 143 N CA -0.085 52.890 53.050 -0.124 0.000 0.934 143 N CB 0.687 39.019 38.487 -0.257 0.000 1.121 143 N HN 0.712 nan 8.380 nan 0.000 0.480 144 I N 1.086 121.531 120.570 -0.207 0.000 2.361 144 I HA -0.198 3.972 4.170 0.000 0.000 0.251 144 I C 1.819 177.813 176.117 -0.206 0.000 1.133 144 I CA 1.328 62.516 61.300 -0.186 0.000 1.413 144 I CB -1.041 36.841 38.000 -0.197 0.000 1.073 144 I HN 0.470 nan 8.210 nan 0.000 0.424 145 T N -1.832 112.456 114.554 -0.443 0.000 2.915 145 T HA -0.170 4.180 4.350 0.000 0.000 0.269 145 T C 1.796 176.403 174.700 -0.156 0.000 1.071 145 T CA 1.284 63.143 62.100 -0.403 0.000 1.132 145 T CB -0.727 67.719 68.868 -0.704 0.000 0.878 145 T HN 0.413 nan 8.240 nan 0.000 0.479 146 H N 0.256 119.262 119.070 -0.108 0.000 2.524 146 H HA 0.175 4.731 4.556 0.000 0.000 0.282 146 H C 0.890 176.207 175.328 -0.019 0.000 1.016 146 H CA 0.334 56.349 56.048 -0.055 0.000 1.270 146 H CB -0.790 28.939 29.762 -0.054 0.000 1.394 146 H HN 0.638 nan 8.280 nan 0.000 0.568 147 H N 0.993 120.075 119.070 0.019 0.000 2.871 147 H HA -0.034 4.522 4.556 0.000 0.000 0.355 147 H C 1.665 176.992 175.328 -0.001 0.000 1.092 147 H CA 0.507 56.552 56.048 -0.004 0.000 1.420 147 H CB 0.758 30.502 29.762 -0.031 0.000 1.400 147 H HN 0.184 nan 8.280 nan 0.000 0.604 148 E N 2.725 122.502 120.200 -0.705 0.000 2.097 148 E HA -0.176 4.174 4.350 0.000 0.000 0.196 148 E C 1.375 177.841 176.600 -0.223 0.000 1.000 148 E CA 1.522 57.660 56.400 -0.436 0.000 0.804 148 E CB 0.025 29.428 29.700 -0.495 0.000 0.740 148 E HN 0.710 nan 8.360 nan 0.000 0.454 149 L N 0.536 121.677 121.223 -0.137 0.000 2.591 149 L HA 0.104 4.444 4.340 0.000 0.000 0.228 149 L C -0.099 176.848 176.870 0.129 0.000 1.133 149 L CA -0.256 54.639 54.840 0.090 0.000 0.880 149 L CB 0.815 42.995 42.059 0.201 0.000 1.033 149 L HN -0.065 nan 8.230 nan 0.000 0.450 150 V N 1.806 121.803 119.914 0.138 0.000 2.333 150 V HA 0.314 4.434 4.120 0.000 0.000 0.274 150 V C -1.931 174.220 176.094 0.095 0.000 1.028 150 V CA -1.402 60.967 62.300 0.116 0.000 0.851 150 V CB 0.838 32.701 31.823 0.067 0.000 1.000 150 V HN 0.030 nan 8.190 nan 0.000 0.456 151 P HA 0.347 nan 4.420 nan 0.000 0.281 151 P C -0.846 176.539 177.300 0.142 0.000 1.264 151 P CA -1.016 62.126 63.100 0.070 0.000 0.824 151 P CB 0.892 32.594 31.700 0.004 0.000 1.092 152 K N 1.261 121.711 120.400 0.083 0.000 2.294 152 K HA 0.179 4.499 4.320 0.000 0.000 0.288 152 K C -0.450 176.225 176.600 0.126 0.000 1.072 152 K CA -0.316 56.044 56.287 0.122 0.000 0.960 152 K CB -0.645 31.894 32.500 0.064 0.000 1.043 152 K HN 0.399 nan 8.250 nan 0.000 0.455 153 H N 2.362 121.431 119.070 -0.001 0.000 2.629 153 H HA 0.310 4.866 4.556 0.000 0.000 0.357 153 H C -0.141 175.203 175.328 0.028 0.000 1.121 153 H CA -0.536 55.516 56.048 0.006 0.000 1.406 153 H CB 0.658 30.436 29.762 0.025 0.000 1.456 153 H HN 0.500 nan 8.280 nan 0.000 0.579 154 I N 1.935 122.590 120.570 0.141 0.000 2.500 154 I HA 0.206 4.376 4.170 0.000 0.000 0.286 154 I C 0.042 176.242 176.117 0.139 0.000 1.063 154 I CA -0.770 60.600 61.300 0.117 0.000 1.062 154 I CB 1.654 39.701 38.000 0.078 0.000 1.223 154 I HN 0.374 nan 8.210 nan 0.000 0.435 155 R N 5.917 126.509 120.500 0.153 0.000 2.538 155 R HA 0.299 4.639 4.340 0.000 0.000 0.282 155 R C -1.036 175.433 176.300 0.280 0.000 1.009 155 R CA 0.211 56.430 56.100 0.199 0.000 1.063 155 R CB 0.427 30.812 30.300 0.142 0.000 0.945 155 R HN 0.538 nan 8.270 nan 0.000 0.414 156 L N 3.441 124.804 121.223 0.234 0.000 2.334 156 L HA 0.333 4.673 4.340 0.000 0.000 0.275 156 L C 0.577 177.536 176.870 0.148 0.000 1.036 156 L CA -0.782 54.162 54.840 0.173 0.000 0.807 156 L CB 1.852 43.996 42.059 0.142 0.000 1.231 156 L HN 0.787 nan 8.230 nan 0.000 0.438 157 S N -0.217 115.454 115.700 -0.049 0.000 2.617 157 S HA 0.060 4.530 4.470 0.000 0.000 0.259 157 S C 1.094 175.669 174.600 -0.041 0.000 1.301 157 S CA -0.232 57.860 58.200 -0.179 0.000 0.984 157 S CB 1.082 64.032 63.200 -0.417 0.000 0.954 157 S HN 0.707 nan 8.310 nan 0.000 0.572 158 S N -0.328 115.354 115.700 -0.031 0.000 2.547 158 S HA -0.072 4.398 4.470 0.000 0.000 0.235 158 S C 0.667 175.251 174.600 -0.026 0.000 0.980 158 S CA 0.670 58.867 58.200 -0.004 0.000 0.941 158 S CB -0.498 62.709 63.200 0.012 0.000 0.763 158 S HN 0.740 nan 8.310 nan 0.000 0.532 159 D N 1.696 122.061 120.400 -0.059 0.000 2.259 159 D HA 0.025 4.665 4.640 0.000 0.000 0.216 159 D C 1.749 178.020 176.300 -0.047 0.000 0.961 159 D CA 0.742 54.708 54.000 -0.057 0.000 0.878 159 D CB -0.120 40.633 40.800 -0.078 0.000 1.009 159 D HN 0.534 nan 8.370 nan 0.000 0.490 160 E N 1.012 121.183 120.200 -0.049 0.000 2.216 160 E HA -0.086 4.264 4.350 0.000 0.000 0.192 160 E C 2.039 178.634 176.600 -0.008 0.000 0.988 160 E CA 0.402 56.787 56.400 -0.025 0.000 0.834 160 E CB 0.240 29.935 29.700 -0.009 0.000 0.772 160 E HN 0.112 nan 8.360 nan 0.000 0.479 161 K N 1.488 121.891 120.400 0.004 0.000 2.025 161 K HA -0.157 4.163 4.320 0.000 0.000 0.207 161 K C 2.226 178.820 176.600 -0.010 0.000 1.049 161 K CA 0.906 57.200 56.287 0.011 0.000 0.933 161 K CB 0.002 32.521 32.500 0.032 0.000 0.714 161 K HN -0.068 nan 8.250 nan 0.000 0.438 162 R N 0.782 121.274 120.500 -0.014 0.000 2.096 162 R HA -0.210 4.130 4.340 0.000 0.000 0.240 162 R C 2.121 178.402 176.300 -0.032 0.000 1.139 162 R CA 2.162 58.251 56.100 -0.019 0.000 0.952 162 R CB -0.165 30.123 30.300 -0.020 0.000 0.854 162 R HN 0.228 nan 8.270 nan 0.000 0.436 163 E N 0.316 120.491 120.200 -0.042 0.000 2.106 163 E HA -0.167 4.183 4.350 0.000 0.000 0.192 163 E C 1.868 178.417 176.600 -0.085 0.000 0.984 163 E CA 0.866 57.230 56.400 -0.061 0.000 0.806 163 E CB -0.222 29.442 29.700 -0.060 0.000 0.750 163 E HN 0.280 nan 8.360 nan 0.000 0.458 164 L N 0.284 121.457 121.223 -0.084 0.000 1.970 164 L HA -0.128 4.212 4.340 0.000 0.000 0.212 164 L C 2.181 179.028 176.870 -0.039 0.000 1.071 164 L CA 1.750 56.520 54.840 -0.116 0.000 0.751 164 L CB -0.596 41.357 42.059 -0.176 0.000 0.889 164 L HN 0.269 nan 8.230 nan 0.000 0.432 165 L N -0.403 120.806 121.223 -0.024 0.000 2.189 165 L HA -0.274 4.066 4.340 0.000 0.000 0.214 165 L C 2.646 179.522 176.870 0.009 0.000 1.097 165 L CA 1.771 56.614 54.840 0.006 0.000 0.764 165 L CB -0.559 41.500 42.059 0.000 0.000 0.900 165 L HN 0.423 nan 8.230 nan 0.000 0.436 166 K N -0.099 120.287 120.400 -0.024 0.000 2.098 166 K HA -0.064 4.256 4.320 0.000 0.000 0.203 166 K C 1.570 178.131 176.600 -0.064 0.000 1.051 166 K CA 0.476 56.742 56.287 -0.036 0.000 0.957 166 K CB 0.242 32.715 32.500 -0.045 0.000 0.738 166 K HN 0.076 nan 8.250 nan 0.000 0.447 167 R N 0.093 120.511 120.500 -0.138 0.000 2.404 167 R HA 0.010 4.350 4.340 0.000 0.000 0.236 167 R C 0.055 176.099 176.300 -0.428 0.000 1.044 167 R CA 0.469 56.404 56.100 -0.275 0.000 1.133 167 R CB -0.279 29.804 30.300 -0.362 0.000 1.142 167 R HN 0.450 nan 8.270 nan 0.000 0.512 168 Y N -0.677 119.585 120.300 -0.063 0.000 2.772 168 Y HA 0.146 4.696 4.550 0.000 0.000 0.287 168 Y C 0.080 175.957 175.900 -0.038 0.000 0.985 168 Y CA -0.658 57.409 58.100 -0.054 0.000 1.207 168 Y CB 0.760 39.171 38.460 -0.082 0.000 1.425 168 Y HN -0.025 nan 8.280 nan 0.000 0.587 169 R N 0.941 121.498 120.500 0.095 0.000 3.336 169 R HA -0.177 4.163 4.340 0.000 0.000 0.260 169 R C -1.155 175.174 176.300 0.048 0.000 1.032 169 R CA 0.493 56.624 56.100 0.051 0.000 0.693 169 R CB -2.656 27.667 30.300 0.039 0.000 1.134 169 R HN 0.231 nan 8.270 nan 0.000 0.433 170 L N 0.833 122.086 121.223 0.050 0.000 2.322 170 L HA 0.414 4.754 4.340 0.000 0.000 0.279 170 L C 0.787 177.668 176.870 0.017 0.000 1.036 170 L CA -0.842 54.015 54.840 0.029 0.000 0.807 170 L CB 1.407 43.480 42.059 0.022 0.000 1.226 170 L HN 0.045 nan 8.230 nan 0.000 0.433 171 K N 1.299 121.706 120.400 0.012 0.000 2.202 171 K HA 0.078 4.398 4.320 0.000 0.000 0.264 171 K C 0.748 177.354 176.600 0.010 0.000 1.010 171 K CA -0.358 55.935 56.287 0.010 0.000 0.940 171 K CB 1.304 33.809 32.500 0.009 0.000 0.983 171 K HN 0.551 nan 8.250 nan 0.000 0.475 172 E N 1.054 121.262 120.200 0.012 0.000 2.114 172 E HA -0.266 4.084 4.350 0.000 0.000 0.199 172 E C 1.661 178.270 176.600 0.015 0.000 1.008 172 E CA 2.199 58.608 56.400 0.015 0.000 0.810 172 E CB 0.095 29.806 29.700 0.017 0.000 0.739 172 E HN 0.682 nan 8.360 nan 0.000 0.456 173 S N 0.213 115.920 115.700 0.013 0.000 2.399 173 S HA -0.205 4.265 4.470 0.000 0.000 0.231 173 S C 1.727 176.333 174.600 0.010 0.000 1.022 173 S CA 0.955 59.163 58.200 0.013 0.000 0.983 173 S CB -0.277 62.929 63.200 0.011 0.000 0.803 173 S HN 0.304 nan 8.310 nan 0.000 0.480 174 Q N 0.484 120.287 119.800 0.006 0.000 2.541 174 Q HA 0.232 4.572 4.340 0.000 0.000 0.215 174 Q C -0.078 175.919 176.000 -0.006 0.000 0.977 174 Q CA 0.250 56.053 55.803 -0.001 0.000 0.934 174 Q CB -0.313 28.423 28.738 -0.003 0.000 0.988 174 Q HN 0.563 nan 8.270 nan 0.000 0.521 175 L N 1.863 123.087 121.223 0.003 0.000 2.312 175 L HA 0.286 4.626 4.340 0.000 0.000 0.281 175 L C -2.172 174.711 176.870 0.021 0.000 1.070 175 L CA -2.295 52.550 54.840 0.008 0.000 0.805 175 L CB 0.875 42.946 42.059 0.021 0.000 1.174 175 L HN -0.170 nan 8.230 nan 0.000 0.434 176 P HA 0.117 nan 4.420 nan 0.000 0.267 176 P C -0.948 176.376 177.300 0.040 0.000 1.209 176 P CA 0.028 63.147 63.100 0.032 0.000 0.763 176 P CB 0.463 32.185 31.700 0.036 0.000 0.816 177 R N 2.645 123.167 120.500 0.036 0.000 2.528 177 R HA 0.668 5.008 4.340 0.000 0.000 0.271 177 R C 0.031 176.359 176.300 0.047 0.000 1.056 177 R CA -0.768 55.356 56.100 0.041 0.000 1.117 177 R CB 1.010 31.330 30.300 0.032 0.000 1.085 177 R HN 0.474 nan 8.270 nan 0.000 0.530 178 I N 0.886 121.489 120.570 0.055 0.000 2.545 178 I HA 0.163 4.333 4.170 0.000 0.000 0.292 178 I C -0.603 175.543 176.117 0.049 0.000 1.040 178 I CA -0.914 60.423 61.300 0.061 0.000 1.068 178 I CB 1.873 39.926 38.000 0.089 0.000 1.251 178 I HN 0.428 nan 8.210 nan 0.000 0.424 179 Q N 5.740 125.564 119.800 0.040 0.000 2.364 179 Q HA 0.079 4.419 4.340 0.000 0.000 0.267 179 Q C 0.749 176.766 176.000 0.029 0.000 0.999 179 Q CA 0.264 56.085 55.803 0.029 0.000 0.886 179 Q CB 1.128 29.877 28.738 0.019 0.000 1.243 179 Q HN 0.660 nan 8.270 nan 0.000 0.415 180 R N 1.906 122.421 120.500 0.025 0.000 2.092 180 R HA -0.103 4.237 4.340 0.000 0.000 0.231 180 R C 1.447 177.755 176.300 0.012 0.000 1.119 180 R CA 1.424 57.539 56.100 0.025 0.000 0.970 180 R CB 0.005 30.319 30.300 0.024 0.000 0.864 180 R HN 0.671 nan 8.270 nan 0.000 0.440 181 A N 0.724 123.544 122.820 0.001 0.000 2.206 181 A HA -0.047 4.273 4.320 0.000 0.000 0.211 181 A C 0.333 177.903 177.584 -0.023 0.000 1.158 181 A CA 0.055 52.081 52.037 -0.018 0.000 0.761 181 A CB -0.267 18.721 19.000 -0.020 0.000 0.801 181 A HN 0.335 nan 8.150 nan 0.000 0.473 182 D N 0.349 120.746 120.400 -0.005 0.000 2.531 182 D HA 0.011 4.651 4.640 0.000 0.000 0.239 182 D C -1.416 174.871 176.300 -0.021 0.000 1.144 182 D CA -1.081 52.915 54.000 -0.005 0.000 0.869 182 D CB 0.992 41.804 40.800 0.019 0.000 1.160 182 D HN 0.027 nan 8.370 nan 0.000 0.484 183 P HA -0.213 nan 4.420 nan 0.000 0.216 183 P C 1.530 178.814 177.300 -0.027 0.000 1.167 183 P CA 0.946 64.015 63.100 -0.051 0.000 0.914 183 P CB 0.207 31.864 31.700 -0.072 0.000 0.793 184 V N -0.714 119.149 119.914 -0.085 0.000 2.626 184 V HA -0.179 3.941 4.120 0.000 0.000 0.252 184 V C 2.366 178.437 176.094 -0.039 0.000 1.067 184 V CA 1.981 64.184 62.300 -0.161 0.000 1.081 184 V CB -1.753 29.787 31.823 -0.471 0.000 0.686 184 V HN 0.117 nan 8.190 nan 0.000 0.468 185 A N -0.344 122.474 122.820 -0.003 0.000 2.016 185 A HA 0.041 4.361 4.320 0.000 0.000 0.217 185 A C 2.159 179.789 177.584 0.077 0.000 1.162 185 A CA 1.064 53.128 52.037 0.044 0.000 0.662 185 A CB -0.290 18.738 19.000 0.046 0.000 0.812 185 A HN 0.500 nan 8.150 nan 0.000 0.450 186 L N -2.355 118.917 121.223 0.081 0.000 2.131 186 L HA -0.097 4.244 4.340 0.000 0.000 0.206 186 L C 2.462 179.519 176.870 0.312 0.000 1.087 186 L CA 1.231 56.148 54.840 0.129 0.000 0.767 186 L CB -0.618 41.418 42.059 -0.039 0.000 0.917 186 L HN 0.538 nan 8.230 nan 0.000 0.441 187 Y N 0.947 121.330 120.300 0.138 0.000 2.193 187 Y HA -0.247 4.303 4.550 0.000 0.000 0.285 187 Y C 1.919 177.843 175.900 0.039 0.000 1.166 187 Y CA 1.658 59.827 58.100 0.115 0.000 1.181 187 Y CB -0.018 38.437 38.460 -0.008 0.000 0.976 187 Y HN 0.067 nan 8.280 nan 0.000 0.520 188 L N -0.841 120.429 121.223 0.079 0.000 2.640 188 L HA 0.330 4.670 4.340 0.000 0.000 0.230 188 L C 1.325 178.191 176.870 -0.005 0.000 1.123 188 L CA 0.382 55.213 54.840 -0.014 0.000 0.900 188 L CB -0.015 42.077 42.059 0.056 0.000 1.146 188 L HN 0.274 nan 8.230 nan 0.000 0.484 189 G N 1.407 110.236 108.800 0.048 0.000 2.298 189 G HA2 -0.264 3.696 3.960 0.000 0.000 0.287 189 G HA3 -0.264 3.696 3.960 0.000 0.000 0.287 189 G C 0.034 174.966 174.900 0.052 0.000 1.075 189 G CA -0.215 44.922 45.100 0.062 0.000 0.960 189 G HN 0.205 nan 8.290 nan 0.000 0.502 190 L N -0.527 120.732 121.223 0.061 0.000 2.426 190 L HA 0.402 4.742 4.340 0.000 0.000 0.271 190 L C 0.968 177.873 176.870 0.059 0.000 1.169 190 L CA 0.184 55.060 54.840 0.060 0.000 0.836 190 L CB 0.723 42.824 42.059 0.069 0.000 1.112 190 L HN 0.196 nan 8.230 nan 0.000 0.465 191 K N 2.393 122.828 120.400 0.058 0.000 2.267 191 K HA 0.373 4.693 4.320 0.000 0.000 0.246 191 K C -0.499 176.133 176.600 0.053 0.000 0.954 191 K CA -1.081 55.239 56.287 0.054 0.000 0.824 191 K CB 1.963 34.495 32.500 0.053 0.000 1.167 191 K HN 0.403 nan 8.250 nan 0.000 0.431 192 R N 0.815 121.342 120.500 0.045 0.000 2.638 192 R HA -0.092 4.248 4.340 0.000 0.000 0.351 192 R C 0.435 176.762 176.300 0.045 0.000 0.871 192 R CA 1.688 57.813 56.100 0.042 0.000 1.091 192 R CB -0.726 29.595 30.300 0.034 0.000 0.900 192 R HN 0.960 nan 8.270 nan 0.000 0.405 193 G N 3.056 111.885 108.800 0.049 0.000 2.617 193 G HA2 -0.209 3.751 3.960 0.000 0.000 0.197 193 G HA3 -0.209 3.751 3.960 0.000 0.000 0.197 193 G C -0.227 174.709 174.900 0.061 0.000 1.017 193 G CA -0.217 44.912 45.100 0.049 0.000 0.713 193 G HN 0.601 nan 8.290 nan 0.000 0.481 194 E N 0.082 120.326 120.200 0.073 0.000 2.392 194 E HA 0.507 4.857 4.350 0.000 0.000 0.256 194 E C -0.395 176.263 176.600 0.097 0.000 1.145 194 E CA -0.055 56.401 56.400 0.092 0.000 0.929 194 E CB 1.949 31.712 29.700 0.105 0.000 0.998 194 E HN 0.160 nan 8.360 nan 0.000 0.442 195 V N 1.799 121.782 119.914 0.115 0.000 2.588 195 V HA 0.230 4.350 4.120 0.000 0.000 0.304 195 V C -0.436 175.748 176.094 0.149 0.000 1.042 195 V CA -0.923 61.453 62.300 0.127 0.000 0.877 195 V CB 1.637 33.538 31.823 0.129 0.000 0.996 195 V HN 0.497 nan 8.190 nan 0.000 0.425 196 V N 1.758 121.758 119.914 0.142 0.000 2.394 196 V HA 0.565 4.685 4.120 0.000 0.000 0.282 196 V C -0.040 176.097 176.094 0.072 0.000 1.031 196 V CA -0.786 61.593 62.300 0.133 0.000 0.881 196 V CB 1.248 33.172 31.823 0.169 0.000 0.982 196 V HN 0.887 nan 8.190 nan 0.000 0.451 197 K N 5.450 125.871 120.400 0.036 0.000 2.284 197 K HA 0.469 4.789 4.320 0.000 0.000 0.287 197 K C -0.799 175.647 176.600 -0.258 0.000 1.081 197 K CA -0.511 55.663 56.287 -0.188 0.000 0.910 197 K CB 0.533 32.965 32.500 -0.113 0.000 1.088 197 K HN 0.840 nan 8.250 nan 0.000 0.478 198 I N 6.802 127.144 120.570 -0.379 0.000 2.291 198 I HA 0.175 4.345 4.170 0.000 0.000 0.292 198 I C 0.031 175.947 176.117 -0.336 0.000 1.064 198 I CA -0.344 60.730 61.300 -0.377 0.000 1.269 198 I CB 0.774 38.512 38.000 -0.437 0.000 1.418 198 I HN 0.445 nan 8.210 nan 0.000 0.485 199 I N 7.900 128.335 120.570 -0.225 0.000 2.287 199 I HA 0.301 4.471 4.170 0.000 0.000 0.290 199 I C 0.285 176.350 176.117 -0.088 0.000 1.069 199 I CA -0.447 60.755 61.300 -0.164 0.000 1.237 199 I CB 0.084 38.020 38.000 -0.108 0.000 1.418 199 I HN 0.615 nan 8.210 nan 0.000 0.481 200 R N 5.030 125.497 120.500 -0.054 0.000 2.787 200 R HA 0.634 4.974 4.340 0.000 0.000 0.271 200 R C -0.858 175.465 176.300 0.040 0.000 0.993 200 R CA -1.215 54.887 56.100 0.004 0.000 0.993 200 R CB 1.443 31.757 30.300 0.022 0.000 1.155 200 R HN 0.139 nan 8.270 nan 0.000 0.486 201 K N 1.051 121.468 120.400 0.028 0.000 2.270 201 K HA 0.230 4.550 4.320 0.000 0.000 0.276 201 K C -0.364 176.255 176.600 0.032 0.000 1.023 201 K CA -0.189 56.114 56.287 0.027 0.000 0.955 201 K CB 1.576 34.083 32.500 0.011 0.000 0.975 201 K HN 0.667 nan 8.250 nan 0.000 0.471 202 S N 0.435 116.153 115.700 0.029 0.000 2.549 202 S HA 0.154 4.624 4.470 0.000 0.000 0.280 202 S C 0.316 174.914 174.600 -0.004 0.000 1.109 202 S CA -0.752 57.451 58.200 0.006 0.000 0.905 202 S CB 0.969 64.166 63.200 -0.005 0.000 1.081 202 S HN 0.588 nan 8.310 nan 0.000 0.477 203 E N 1.840 122.030 120.200 -0.017 0.000 2.485 203 E HA 0.072 4.422 4.350 0.000 0.000 0.194 203 E C 0.663 177.251 176.600 -0.020 0.000 1.098 203 E CA 0.522 56.912 56.400 -0.017 0.000 0.878 203 E CB -0.064 29.625 29.700 -0.019 0.000 0.939 203 E HN 0.474 nan 8.360 nan 0.000 0.503 204 T N -0.062 114.477 114.554 -0.026 0.000 3.156 204 T HA 0.052 4.402 4.350 0.000 0.000 0.236 204 T C 0.399 175.094 174.700 -0.008 0.000 0.978 204 T CA 0.708 62.791 62.100 -0.028 0.000 1.240 204 T CB 0.454 69.287 68.868 -0.058 0.000 0.951 204 T HN 0.304 nan 8.240 nan 0.000 0.420 205 S N 0.223 115.926 115.700 0.005 0.000 2.571 205 S HA 0.623 5.093 4.470 0.000 0.000 0.284 205 S C 1.271 175.894 174.600 0.038 0.000 1.128 205 S CA -0.279 57.938 58.200 0.028 0.000 0.970 205 S CB 1.599 64.828 63.200 0.049 0.000 1.039 205 S HN 0.348 nan 8.310 nan 0.000 0.485 206 G N 2.811 111.629 108.800 0.030 0.000 2.732 206 G HA2 -0.218 3.742 3.960 0.000 0.000 0.222 206 G HA3 -0.218 3.742 3.960 0.000 0.000 0.222 206 G C 0.548 175.473 174.900 0.042 0.000 1.203 206 G CA 0.789 45.905 45.100 0.028 0.000 0.780 206 G HN 0.760 nan 8.290 nan 0.000 0.621 207 R N -1.256 119.276 120.500 0.053 0.000 2.540 207 R HA 0.549 4.889 4.340 0.000 0.000 0.287 207 R C -1.616 174.764 176.300 0.134 0.000 0.980 207 R CA -0.715 55.423 56.100 0.063 0.000 0.966 207 R CB 1.824 32.141 30.300 0.029 0.000 1.106 207 R HN 0.348 nan 8.270 nan 0.000 0.480 208 Y N 0.170 120.453 120.300 -0.028 0.000 2.401 208 Y HA 0.458 5.008 4.550 0.000 0.000 0.330 208 Y C -1.503 174.356 175.900 -0.068 0.000 1.071 208 Y CA -0.751 57.331 58.100 -0.030 0.000 1.049 208 Y CB 1.648 40.092 38.460 -0.027 0.000 1.239 208 Y HN 0.745 nan 8.280 nan 0.000 0.437 209 A N 4.414 126.797 122.820 -0.728 0.000 2.309 209 A HA 0.618 4.938 4.320 0.000 0.000 0.290 209 A C -0.294 176.571 177.584 -1.198 0.000 1.206 209 A CA 0.048 51.626 52.037 -0.764 0.000 0.850 209 A CB 0.446 19.186 19.000 -0.434 0.000 1.118 209 A HN 0.756 nan 8.150 nan 0.000 0.523 210 S N 1.706 116.858 115.700 -0.913 0.000 2.648 210 S HA 0.838 5.308 4.470 0.000 0.000 0.305 210 S C -1.322 172.896 174.600 -0.636 0.000 1.094 210 S CA -0.418 57.441 58.200 -0.569 0.000 0.983 210 S CB 0.689 63.762 63.200 -0.211 0.000 1.101 210 S HN 0.512 nan 8.310 nan 0.000 0.514 211 Y N 0.765 120.994 120.300 -0.119 0.000 2.406 211 Y HA 0.594 5.144 4.550 0.000 0.000 0.340 211 Y C 0.377 176.254 175.900 -0.038 0.000 0.975 211 Y CA -0.825 57.235 58.100 -0.067 0.000 1.056 211 Y CB 1.768 40.200 38.460 -0.045 0.000 1.210 211 Y HN 0.508 nan 8.280 nan 0.000 0.448 212 R N 2.906 123.474 120.500 0.112 0.000 2.686 212 R HA 0.626 4.966 4.340 0.000 0.000 0.286 212 R C -1.512 174.847 176.300 0.099 0.000 0.969 212 R CA -1.063 55.088 56.100 0.085 0.000 0.898 212 R CB 3.202 33.537 30.300 0.058 0.000 1.183 212 R HN 0.775 nan 8.270 nan 0.000 0.456 213 I N 1.316 121.935 120.570 0.080 0.000 2.493 213 I HA 0.267 4.437 4.170 0.000 0.000 0.298 213 I C -0.276 175.881 176.117 0.067 0.000 0.998 213 I CA -0.675 60.670 61.300 0.075 0.000 1.137 213 I CB 1.464 39.500 38.000 0.061 0.000 1.310 213 I HN 0.674 nan 8.210 nan 0.000 0.445 214 C N 8.551 127.892 119.300 0.069 0.000 2.585 214 C HA 0.462 4.922 4.460 0.000 0.000 0.406 214 C C 0.233 175.252 174.990 0.049 0.000 1.312 214 C CA -0.425 58.630 59.018 0.061 0.000 1.924 214 C CB -0.667 27.112 27.740 0.065 0.000 2.578 214 C HN 0.806 nan 8.230 nan 0.000 0.580 215 M N 0.000 119.625 119.600 0.042 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.320 55.300 0.034 0.000 0.988 215 M CB 0.000 32.617 32.600 0.029 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411