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 1zmt_1_B DATA FIRST_RESID 2 DATA SEQUENCE STAIVTNVKH FGGMGSALRL SEAGHTVACH DESFKQKDEL EAFAETYPQL DATA SEQUENCE KPMSEQEPAE LIEAVTSAYG QVDVLVSNDI FAPEFQPIDK YAVEDYRGAV DATA SEQUENCE EALQIRPFAL VNAVASQMKK RKSGHIIFIT SATPFGPWKE LSTYTSARAG DATA SEQUENCE ACTLANALSK ELGEYNIPVF AIGPNYLHSE DSPYFYPTEP WKTNPEHVAH DATA SEQUENCE VKKVTALQRL GTQKELGELV AFLASGSCDY LTGQVFWLAG GFPMIERWPG DATA SEQUENCE MP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.676 174.600 0.127 0.000 1.055 2 S CA 0.000 58.315 58.200 0.191 0.000 1.107 2 S CB 0.000 63.268 63.200 0.114 0.000 0.593 3 T N 1.241 115.821 114.554 0.044 0.000 2.771 3 T HA 0.828 5.179 4.350 0.001 0.000 0.281 3 T C -0.136 174.545 174.700 -0.033 0.000 0.982 3 T CA 0.056 62.158 62.100 0.004 0.000 0.978 3 T CB 1.078 69.974 68.868 0.047 0.000 0.930 3 T HN 1.099 nan 8.240 nan 0.000 0.447 4 A N 3.581 126.367 122.820 -0.057 0.000 2.354 4 A HA 0.909 5.230 4.320 0.001 0.000 0.321 4 A C -0.781 176.795 177.584 -0.014 0.000 1.125 4 A CA -0.808 51.193 52.037 -0.060 0.000 0.799 4 A CB 0.956 19.887 19.000 -0.114 0.000 1.293 4 A HN 0.840 nan 8.150 nan 0.000 0.452 5 I N 1.271 121.845 120.570 0.006 0.000 2.465 5 I HA 0.439 4.610 4.170 0.001 0.000 0.291 5 I C -1.149 174.987 176.117 0.032 0.000 1.014 5 I CA -0.786 60.534 61.300 0.034 0.000 1.093 5 I CB 2.134 40.158 38.000 0.040 0.000 1.267 5 I HN 0.294 nan 8.210 nan 0.000 0.431 6 V N 4.677 124.621 119.914 0.049 0.000 2.443 6 V HA 0.338 4.459 4.120 0.001 0.000 0.293 6 V C 0.274 176.409 176.094 0.068 0.000 1.021 6 V CA -0.575 61.752 62.300 0.045 0.000 0.848 6 V CB 2.006 33.853 31.823 0.040 0.000 0.998 6 V HN 0.868 nan 8.190 nan 0.000 0.424 7 T N 1.370 115.950 114.554 0.043 0.000 2.874 7 T HA 0.300 4.650 4.350 0.001 0.000 0.281 7 T C 0.568 175.351 174.700 0.138 0.000 0.994 7 T CA -0.557 61.589 62.100 0.075 0.000 1.015 7 T CB 0.477 69.254 68.868 -0.152 0.000 1.028 7 T HN 0.644 nan 8.240 nan 0.000 0.523 8 N N 0.018 118.902 118.700 0.307 0.000 2.702 8 N HA -0.156 4.585 4.740 0.001 0.000 0.255 8 N C 1.004 176.489 175.510 -0.043 0.000 0.983 8 N CA 0.661 53.750 53.050 0.066 0.000 0.768 8 N CB -1.169 37.356 38.487 0.064 0.000 0.918 8 N HN 0.594 nan 8.380 nan 0.000 0.540 9 V N 0.055 119.896 119.914 -0.123 0.000 2.453 9 V HA -0.254 3.867 4.120 0.001 0.000 0.252 9 V C 2.062 178.057 176.094 -0.165 0.000 1.068 9 V CA 2.066 64.297 62.300 -0.115 0.000 1.070 9 V CB -0.089 31.678 31.823 -0.092 0.000 0.664 9 V HN 0.426 nan 8.190 nan 0.000 0.461 10 K N -1.408 118.785 120.400 -0.345 0.000 2.439 10 K HA 0.024 4.345 4.320 0.001 0.000 0.197 10 K C 0.418 176.671 176.600 -0.578 0.000 1.041 10 K CA 0.381 56.404 56.287 -0.441 0.000 0.970 10 K CB -0.030 32.090 32.500 -0.634 0.000 0.773 10 K HN 0.607 nan 8.250 nan 0.000 0.479 11 H N -1.340 117.699 119.070 -0.052 0.000 2.771 11 H HA 0.094 4.650 4.556 0.001 0.000 0.367 11 H C 0.456 175.848 175.328 0.107 0.000 1.172 11 H CA -1.024 55.015 56.048 -0.014 0.000 1.186 11 H CB 1.038 30.673 29.762 -0.212 0.000 1.790 11 H HN -0.198 nan 8.280 nan 0.000 0.556 12 F N 1.086 121.079 119.950 0.072 0.000 2.640 12 F HA -0.356 4.171 4.527 0.001 0.000 0.227 12 F C 1.736 177.590 175.800 0.091 0.000 1.481 12 F CA 2.180 60.235 58.000 0.090 0.000 1.964 12 F CB -1.327 37.729 39.000 0.094 0.000 0.564 12 F HN 0.718 nan 8.300 nan 0.000 0.224 13 G N 0.273 108.994 108.800 -0.132 0.000 3.233 13 G HA2 0.390 4.351 3.960 0.001 0.000 0.227 13 G HA3 0.390 4.351 3.960 0.001 0.000 0.227 13 G C 1.285 176.145 174.900 -0.067 0.000 1.175 13 G CA 0.712 45.688 45.100 -0.206 0.000 0.781 13 G HN 1.073 nan 8.290 nan 0.000 0.542 14 G N 1.225 110.028 108.800 0.005 0.000 2.453 14 G HA2 -0.208 3.753 3.960 0.001 0.000 0.215 14 G HA3 -0.208 3.753 3.960 0.001 0.000 0.215 14 G C 1.793 176.680 174.900 -0.021 0.000 1.201 14 G CA 0.912 46.011 45.100 -0.002 0.000 0.784 14 G HN 0.278 nan 8.290 nan 0.000 0.545 15 M N 1.136 120.714 119.600 -0.036 0.000 2.086 15 M HA 0.019 4.499 4.480 0.001 0.000 0.261 15 M C 2.874 179.143 176.300 -0.052 0.000 1.067 15 M CA 1.371 56.633 55.300 -0.065 0.000 1.116 15 M CB -1.824 30.725 32.600 -0.084 0.000 1.348 15 M HN 0.275 nan 8.290 nan 0.000 0.407 16 G N -0.353 108.423 108.800 -0.039 0.000 2.446 16 G HA2 -0.202 3.759 3.960 0.001 0.000 0.217 16 G HA3 -0.202 3.759 3.960 0.001 0.000 0.217 16 G C 1.763 176.644 174.900 -0.031 0.000 1.168 16 G CA 1.371 46.451 45.100 -0.032 0.000 0.771 16 G HN 0.481 nan 8.290 nan 0.000 0.551 17 S N 1.064 116.742 115.700 -0.036 0.000 2.348 17 S HA -0.032 4.438 4.470 0.001 0.000 0.221 17 S C 2.827 177.422 174.600 -0.009 0.000 1.033 17 S CA 1.371 59.554 58.200 -0.029 0.000 1.010 17 S CB -0.528 62.654 63.200 -0.030 0.000 0.891 17 S HN 0.606 nan 8.310 nan 0.000 0.442 18 A N 1.395 124.213 122.820 -0.004 0.000 1.877 18 A HA -0.040 4.281 4.320 0.001 0.000 0.216 18 A C 2.079 179.668 177.584 0.009 0.000 1.186 18 A CA 1.257 53.303 52.037 0.014 0.000 0.620 18 A CB -0.792 18.229 19.000 0.035 0.000 0.822 18 A HN 0.355 nan 8.150 nan 0.000 0.443 19 L N -0.560 120.654 121.223 -0.016 0.000 2.012 19 L HA -0.124 4.217 4.340 0.001 0.000 0.210 19 L C 2.552 179.427 176.870 0.008 0.000 1.073 19 L CA 2.224 57.059 54.840 -0.009 0.000 0.748 19 L CB -0.963 41.084 42.059 -0.020 0.000 0.891 19 L HN 0.437 nan 8.230 nan 0.000 0.431 20 R N -1.009 119.495 120.500 0.006 0.000 2.090 20 R HA -0.081 4.260 4.340 0.001 0.000 0.228 20 R C 2.034 178.355 176.300 0.035 0.000 1.110 20 R CA 1.018 57.125 56.100 0.012 0.000 0.973 20 R CB -0.648 29.653 30.300 0.002 0.000 0.869 20 R HN 0.137 nan 8.270 nan 0.000 0.440 21 L N 0.188 121.445 121.223 0.056 0.000 2.083 21 L HA -0.065 4.275 4.340 0.001 0.000 0.209 21 L C 2.270 179.222 176.870 0.136 0.000 1.083 21 L CA 2.064 56.992 54.840 0.147 0.000 0.752 21 L CB -1.235 40.881 42.059 0.095 0.000 0.899 21 L HN 0.279 nan 8.230 nan 0.000 0.433 22 S N -0.925 114.813 115.700 0.063 0.000 2.368 22 S HA -0.178 4.293 4.470 0.001 0.000 0.224 22 S C 1.836 176.431 174.600 -0.008 0.000 1.029 22 S CA 1.208 59.426 58.200 0.029 0.000 0.988 22 S CB -0.091 63.123 63.200 0.024 0.000 0.838 22 S HN 0.526 nan 8.310 nan 0.000 0.462 23 E N 0.557 120.754 120.200 -0.004 0.000 2.204 23 E HA -0.042 4.309 4.350 0.001 0.000 0.195 23 E C 1.975 178.544 176.600 -0.052 0.000 0.990 23 E CA 0.873 57.261 56.400 -0.020 0.000 0.821 23 E CB -0.201 29.494 29.700 -0.007 0.000 0.750 23 E HN 0.630 nan 8.360 nan 0.000 0.477 24 A N -0.050 122.727 122.820 -0.072 0.000 2.206 24 A HA 0.207 4.527 4.320 0.001 0.000 0.211 24 A C 1.736 179.129 177.584 -0.317 0.000 1.158 24 A CA 0.930 52.871 52.037 -0.159 0.000 0.761 24 A CB -0.132 18.795 19.000 -0.122 0.000 0.801 24 A HN 0.347 nan 8.150 nan 0.000 0.473 25 G N -1.779 106.872 108.800 -0.249 0.000 2.179 25 G HA2 -0.171 3.789 3.960 0.001 0.000 0.220 25 G HA3 -0.171 3.789 3.960 0.001 0.000 0.220 25 G C 0.074 174.833 174.900 -0.236 0.000 0.990 25 G CA 0.103 45.062 45.100 -0.235 0.000 0.646 25 G HN 0.632 nan 8.290 nan 0.000 0.517 26 H N 0.773 119.824 119.070 -0.033 0.000 2.551 26 H HA 0.468 5.025 4.556 0.001 0.000 0.358 26 H C 0.173 175.461 175.328 -0.066 0.000 1.151 26 H CA 0.664 56.686 56.048 -0.043 0.000 1.374 26 H CB 0.823 30.561 29.762 -0.041 0.000 1.473 26 H HN 0.075 nan 8.280 nan 0.000 0.574 27 T N 2.732 117.309 114.554 0.039 0.000 2.749 27 T HA 0.236 4.587 4.350 0.001 0.000 0.295 27 T C 0.196 174.822 174.700 -0.124 0.000 0.936 27 T CA -0.559 61.468 62.100 -0.122 0.000 1.060 27 T CB 0.125 68.838 68.868 -0.258 0.000 0.904 27 T HN 0.216 nan 8.240 nan 0.000 0.500 28 V N 3.574 123.425 119.914 -0.105 0.000 2.293 28 V HA 0.563 4.684 4.120 0.001 0.000 0.275 28 V C 0.489 176.557 176.094 -0.043 0.000 1.021 28 V CA -1.190 61.081 62.300 -0.048 0.000 0.815 28 V CB 0.752 32.586 31.823 0.017 0.000 1.025 28 V HN 1.036 nan 8.190 nan 0.000 0.448 29 A N 4.332 127.127 122.820 -0.042 0.000 2.409 29 A HA 0.542 4.863 4.320 0.001 0.000 0.267 29 A C 0.034 177.683 177.584 0.108 0.000 1.127 29 A CA -0.122 51.946 52.037 0.051 0.000 0.795 29 A CB 0.106 19.178 19.000 0.120 0.000 1.061 29 A HN 0.835 nan 8.150 nan 0.000 0.502 30 C N 3.329 122.723 119.300 0.157 0.000 2.417 30 C HA 0.675 5.135 4.460 0.001 0.000 0.324 30 C C 0.104 175.279 174.990 0.308 0.000 1.240 30 C CA -0.592 58.548 59.018 0.204 0.000 1.632 30 C CB 0.781 28.656 27.740 0.225 0.000 2.241 30 C HN 0.972 nan 8.230 nan 0.000 0.499 31 H N 1.758 120.894 119.070 0.111 0.000 2.573 31 H HA 0.721 5.277 4.556 0.001 0.000 0.351 31 H C -1.632 173.555 175.328 -0.235 0.000 1.163 31 H CA -0.041 56.045 56.048 0.063 0.000 1.205 31 H CB 2.038 31.811 29.762 0.020 0.000 1.605 31 H HN 0.853 nan 8.280 nan 0.000 0.525 32 D N 1.248 120.900 120.400 -1.247 0.000 2.734 32 D HA 0.202 4.843 4.640 0.001 0.000 0.224 32 D C 0.673 176.386 176.300 -0.979 0.000 1.222 32 D CA 0.357 53.616 54.000 -1.234 0.000 0.761 32 D CB 0.890 40.681 40.800 -1.681 0.000 1.569 32 D HN 0.680 nan 8.370 nan 0.000 0.477 33 E N 0.693 120.550 120.200 -0.572 0.000 2.118 33 E HA -0.196 4.154 4.350 0.001 0.000 0.195 33 E C 1.773 178.238 176.600 -0.224 0.000 0.992 33 E CA 2.108 58.331 56.400 -0.294 0.000 0.804 33 E CB -0.797 28.819 29.700 -0.141 0.000 0.741 33 E HN 0.486 nan 8.360 nan 0.000 0.458 34 S N -0.374 115.159 115.700 -0.278 0.000 2.423 34 S HA -0.031 4.439 4.470 0.001 0.000 0.231 34 S C 1.871 176.495 174.600 0.040 0.000 1.014 34 S CA 0.942 59.072 58.200 -0.117 0.000 0.965 34 S CB -0.809 62.331 63.200 -0.100 0.000 0.785 34 S HN 0.602 nan 8.310 nan 0.000 0.495 35 F N 1.929 121.790 119.950 -0.148 0.000 2.722 35 F HA 0.085 4.613 4.527 0.001 0.000 0.298 35 F C 2.351 178.107 175.800 -0.074 0.000 1.175 35 F CA 0.122 58.050 58.000 -0.121 0.000 1.462 35 F CB -0.222 38.671 39.000 -0.178 0.000 1.111 35 F HN 0.245 nan 8.300 nan 0.000 0.592 36 K N 0.241 120.699 120.400 0.096 0.000 2.148 36 K HA -0.130 4.191 4.320 0.001 0.000 0.204 36 K C 0.449 177.086 176.600 0.061 0.000 1.050 36 K CA 0.840 57.161 56.287 0.057 0.000 0.942 36 K CB -0.088 32.427 32.500 0.024 0.000 0.724 36 K HN 0.204 nan 8.250 nan 0.000 0.446 37 Q N 0.049 119.893 119.800 0.073 0.000 2.274 37 Q HA 0.143 4.483 4.340 0.001 0.000 0.256 37 Q C 0.870 176.912 176.000 0.069 0.000 0.927 37 Q CA 0.073 55.913 55.803 0.063 0.000 0.939 37 Q CB 1.572 30.346 28.738 0.060 0.000 1.201 37 Q HN 0.080 nan 8.270 nan 0.000 0.426 38 K N 1.934 122.361 120.400 0.046 0.000 2.074 38 K HA -0.239 4.081 4.320 0.001 0.000 0.209 38 K C 1.711 178.334 176.600 0.038 0.000 1.048 38 K CA 2.445 58.751 56.287 0.032 0.000 0.926 38 K CB -1.840 30.673 32.500 0.022 0.000 0.713 38 K HN 0.853 nan 8.250 nan 0.000 0.444 39 D N 1.165 121.593 120.400 0.047 0.000 2.123 39 D HA -0.209 4.431 4.640 0.001 0.000 0.196 39 D C 2.042 178.391 176.300 0.081 0.000 0.992 39 D CA 1.331 55.363 54.000 0.053 0.000 0.833 39 D CB -0.286 40.543 40.800 0.049 0.000 0.954 39 D HN 0.641 nan 8.370 nan 0.000 0.455 40 E N -0.415 119.851 120.200 0.111 0.000 2.072 40 E HA -0.056 4.295 4.350 0.001 0.000 0.191 40 E C 2.411 179.139 176.600 0.215 0.000 0.985 40 E CA 0.518 57.029 56.400 0.184 0.000 0.801 40 E CB -0.344 29.483 29.700 0.211 0.000 0.750 40 E HN 0.638 nan 8.360 nan 0.000 0.452 41 L N 1.256 122.539 121.223 0.099 0.000 2.046 41 L HA -0.182 4.158 4.340 0.001 0.000 0.208 41 L C 2.133 178.956 176.870 -0.079 0.000 1.077 41 L CA 1.496 56.226 54.840 -0.184 0.000 0.747 41 L CB -0.047 41.881 42.059 -0.220 0.000 0.896 41 L HN 0.060 nan 8.230 nan 0.000 0.432 42 E N -0.089 120.111 120.200 -0.000 0.000 2.107 42 E HA -0.177 4.174 4.350 0.001 0.000 0.191 42 E C 2.200 178.828 176.600 0.047 0.000 0.982 42 E CA 0.937 57.345 56.400 0.014 0.000 0.809 42 E CB -0.213 29.494 29.700 0.012 0.000 0.756 42 E HN 0.662 nan 8.360 nan 0.000 0.459 43 A N 1.062 123.932 122.820 0.084 0.000 1.933 43 A HA -0.187 4.133 4.320 0.001 0.000 0.218 43 A C 1.949 179.607 177.584 0.124 0.000 1.175 43 A CA 1.044 53.134 52.037 0.090 0.000 0.628 43 A CB -0.651 18.418 19.000 0.114 0.000 0.814 43 A HN 0.306 nan 8.150 nan 0.000 0.444 44 F N 0.698 120.684 119.950 0.060 0.000 2.163 44 F HA 0.035 4.563 4.527 0.001 0.000 0.297 44 F C 2.508 178.362 175.800 0.090 0.000 1.094 44 F CA 1.103 59.190 58.000 0.145 0.000 1.290 44 F CB -0.273 38.835 39.000 0.180 0.000 1.017 44 F HN 0.239 nan 8.300 nan 0.000 0.483 45 A N 0.258 123.163 122.820 0.141 0.000 1.972 45 A HA -0.129 4.192 4.320 0.001 0.000 0.219 45 A C 2.068 179.627 177.584 -0.041 0.000 1.169 45 A CA 2.094 54.159 52.037 0.047 0.000 0.635 45 A CB -1.470 17.547 19.000 0.028 0.000 0.810 45 A HN 0.488 nan 8.150 nan 0.000 0.446 46 E N -0.932 119.234 120.200 -0.057 0.000 2.046 46 E HA -0.106 4.244 4.350 0.001 0.000 0.190 46 E C 2.028 178.516 176.600 -0.188 0.000 0.982 46 E CA 1.742 58.087 56.400 -0.091 0.000 0.800 46 E CB -1.514 28.148 29.700 -0.064 0.000 0.756 46 E HN 0.593 nan 8.360 nan 0.000 0.449 47 T N -0.425 113.953 114.554 -0.293 0.000 2.821 47 T HA -0.011 4.339 4.350 0.001 0.000 0.267 47 T C 0.067 174.259 174.700 -0.846 0.000 1.046 47 T CA 1.193 62.946 62.100 -0.579 0.000 1.139 47 T CB -0.290 68.147 68.868 -0.718 0.000 0.871 47 T HN 0.522 nan 8.240 nan 0.000 0.454 48 Y N 1.163 121.246 120.300 -0.360 0.000 2.837 48 Y HA 0.298 4.848 4.550 0.001 0.000 0.356 48 Y C -1.850 173.928 175.900 -0.203 0.000 1.035 48 Y CA -2.636 55.264 58.100 -0.333 0.000 1.165 48 Y CB 1.149 39.267 38.460 -0.571 0.000 1.147 48 Y HN 0.071 nan 8.280 nan 0.000 0.628 49 P HA -0.218 nan 4.420 nan 0.000 0.225 49 P C 1.021 178.329 177.300 0.014 0.000 1.148 49 P CA 1.281 64.370 63.100 -0.018 0.000 0.779 49 P CB 0.480 32.158 31.700 -0.037 0.000 0.780 50 Q N -1.004 118.812 119.800 0.028 0.000 2.432 50 Q HA 0.015 4.356 4.340 0.001 0.000 0.205 50 Q C 0.423 176.446 176.000 0.038 0.000 0.945 50 Q CA 0.533 56.352 55.803 0.028 0.000 0.924 50 Q CB -0.465 28.290 28.738 0.028 0.000 1.016 50 Q HN 0.188 nan 8.270 nan 0.000 0.503 51 L N 1.557 122.824 121.223 0.073 0.000 2.375 51 L HA 0.366 4.707 4.340 0.001 0.000 0.268 51 L C 0.037 176.976 176.870 0.116 0.000 1.058 51 L CA -0.279 54.629 54.840 0.113 0.000 0.803 51 L CB 1.537 43.730 42.059 0.223 0.000 1.212 51 L HN -0.114 nan 8.230 nan 0.000 0.451 52 K N 3.010 123.471 120.400 0.102 0.000 2.484 52 K HA 0.365 4.686 4.320 0.001 0.000 0.226 52 K C -2.527 174.135 176.600 0.103 0.000 1.031 52 K CA -1.775 54.571 56.287 0.098 0.000 1.026 52 K CB 1.007 33.536 32.500 0.049 0.000 1.412 52 K HN 0.304 nan 8.250 nan 0.000 0.492 53 P HA 0.145 nan 4.420 nan 0.000 0.271 53 P C -0.349 176.865 177.300 -0.143 0.000 1.216 53 P CA -0.194 62.771 63.100 -0.225 0.000 0.771 53 P CB 0.774 31.992 31.700 -0.802 0.000 0.864 54 M N 1.947 121.546 119.600 -0.002 0.000 2.508 54 M HA 0.182 4.663 4.480 0.001 0.000 0.327 54 M C 1.457 177.818 176.300 0.102 0.000 1.160 54 M CA -0.661 54.682 55.300 0.073 0.000 0.980 54 M CB 1.412 34.101 32.600 0.149 0.000 1.693 54 M HN 0.396 nan 8.290 nan 0.000 0.452 55 S N -0.053 115.690 115.700 0.072 0.000 2.478 55 S HA 0.060 4.531 4.470 0.001 0.000 0.222 55 S C 0.325 174.986 174.600 0.101 0.000 1.008 55 S CA 0.036 58.290 58.200 0.090 0.000 0.928 55 S CB -0.171 63.059 63.200 0.049 0.000 0.781 55 S HN 0.682 nan 8.310 nan 0.000 0.518 56 E N 1.927 122.190 120.200 0.105 0.000 2.502 56 E HA 0.093 4.444 4.350 0.001 0.000 0.261 56 E C 0.977 177.679 176.600 0.170 0.000 0.974 56 E CA 0.272 56.739 56.400 0.112 0.000 0.936 56 E CB 0.301 30.063 29.700 0.103 0.000 0.926 56 E HN 0.330 nan 8.360 nan 0.000 0.459 57 Q N 1.403 121.288 119.800 0.142 0.000 2.511 57 Q HA 0.083 4.424 4.340 0.001 0.000 0.236 57 Q C -0.132 175.961 176.000 0.155 0.000 0.893 57 Q CA 0.524 56.439 55.803 0.187 0.000 0.947 57 Q CB 0.371 29.170 28.738 0.102 0.000 1.110 57 Q HN 0.463 nan 8.270 nan 0.000 0.591 58 E N 1.411 121.660 120.200 0.083 0.000 2.349 58 E HA 0.117 4.468 4.350 0.001 0.000 0.265 58 E C -1.722 174.889 176.600 0.017 0.000 1.064 58 E CA -1.986 54.438 56.400 0.040 0.000 0.886 58 E CB 0.473 30.191 29.700 0.030 0.000 1.036 58 E HN -0.112 nan 8.360 nan 0.000 0.413 59 P HA -0.240 nan 4.420 nan 0.000 0.214 59 P C 1.030 178.324 177.300 -0.011 0.000 1.169 59 P CA 2.519 65.602 63.100 -0.028 0.000 0.908 59 P CB 0.181 31.863 31.700 -0.029 0.000 0.791 60 A N 0.340 123.158 122.820 -0.003 0.000 1.877 60 A HA -0.261 4.059 4.320 0.001 0.000 0.216 60 A C 2.224 179.812 177.584 0.007 0.000 1.186 60 A CA 2.252 54.288 52.037 -0.001 0.000 0.620 60 A CB -1.431 17.570 19.000 0.000 0.000 0.822 60 A HN 0.413 nan 8.150 nan 0.000 0.443 61 E N -0.454 119.756 120.200 0.016 0.000 2.110 61 E HA -0.179 4.172 4.350 0.001 0.000 0.193 61 E C 1.855 178.475 176.600 0.034 0.000 0.988 61 E CA 1.305 57.719 56.400 0.023 0.000 0.804 61 E CB -0.473 29.244 29.700 0.030 0.000 0.745 61 E HN 0.422 nan 8.360 nan 0.000 0.458 62 L N 1.213 122.461 121.223 0.041 0.000 2.005 62 L HA -0.131 4.210 4.340 0.001 0.000 0.207 62 L C 2.266 179.164 176.870 0.046 0.000 1.072 62 L CA 1.498 56.373 54.840 0.058 0.000 0.744 62 L CB -0.361 41.731 42.059 0.055 0.000 0.895 62 L HN 0.163 nan 8.230 nan 0.000 0.433 63 I N 0.487 121.072 120.570 0.024 0.000 2.208 63 I HA -0.256 3.915 4.170 0.001 0.000 0.245 63 I C 2.891 179.022 176.117 0.023 0.000 1.097 63 I CA 1.794 63.106 61.300 0.020 0.000 1.363 63 I CB -1.998 36.002 38.000 0.000 0.000 1.051 63 I HN 0.495 nan 8.210 nan 0.000 0.413 64 E N 1.111 121.320 120.200 0.015 0.000 2.077 64 E HA -0.124 4.227 4.350 0.001 0.000 0.193 64 E C 2.411 179.017 176.600 0.010 0.000 0.989 64 E CA 1.571 57.976 56.400 0.009 0.000 0.800 64 E CB -0.824 28.879 29.700 0.004 0.000 0.746 64 E HN 0.562 nan 8.360 nan 0.000 0.452 65 A N 0.344 123.175 122.820 0.019 0.000 1.902 65 A HA 0.018 4.339 4.320 0.001 0.000 0.217 65 A C 2.724 180.317 177.584 0.014 0.000 1.181 65 A CA 1.855 53.899 52.037 0.013 0.000 0.623 65 A CB -0.516 18.503 19.000 0.032 0.000 0.818 65 A HN 0.466 nan 8.150 nan 0.000 0.443 66 V N -0.366 119.589 119.914 0.068 0.000 2.358 66 V HA -0.196 3.924 4.120 0.001 0.000 0.246 66 V C 2.701 178.859 176.094 0.106 0.000 1.047 66 V CA 2.371 64.759 62.300 0.146 0.000 1.035 66 V CB -1.257 30.671 31.823 0.174 0.000 0.658 66 V HN 0.592 nan 8.190 nan 0.000 0.452 67 T N -0.191 114.398 114.554 0.057 0.000 2.746 67 T HA -0.165 4.185 4.350 0.001 0.000 0.267 67 T C 2.150 176.849 174.700 -0.001 0.000 1.039 67 T CA 1.848 63.971 62.100 0.038 0.000 1.142 67 T CB -0.220 68.661 68.868 0.021 0.000 0.866 67 T HN 0.496 nan 8.240 nan 0.000 0.444 68 S N 1.282 116.963 115.700 -0.030 0.000 2.355 68 S HA 0.037 4.507 4.470 0.001 0.000 0.222 68 S C 2.567 177.089 174.600 -0.130 0.000 1.031 68 S CA 0.926 59.089 58.200 -0.061 0.000 0.993 68 S CB -0.463 62.703 63.200 -0.056 0.000 0.859 68 S HN 0.584 nan 8.310 nan 0.000 0.453 69 A N 0.278 122.957 122.820 -0.235 0.000 1.897 69 A HA 0.042 4.363 4.320 0.001 0.000 0.215 69 A C 1.231 178.407 177.584 -0.680 0.000 1.181 69 A CA 1.057 52.775 52.037 -0.532 0.000 0.620 69 A CB -0.469 18.048 19.000 -0.806 0.000 0.821 69 A HN 0.576 nan 8.150 nan 0.000 0.443 70 Y N -1.310 119.002 120.300 0.019 0.000 2.660 70 Y HA 0.431 4.982 4.550 0.001 0.000 0.254 70 Y C 1.722 177.635 175.900 0.020 0.000 1.176 70 Y CA -0.229 57.884 58.100 0.022 0.000 1.195 70 Y CB 0.185 38.663 38.460 0.029 0.000 1.190 70 Y HN 0.429 nan 8.280 nan 0.000 0.535 71 G N 0.566 109.414 108.800 0.079 0.000 2.498 71 G HA2 -0.248 3.712 3.960 0.001 0.000 0.229 71 G HA3 -0.248 3.712 3.960 0.001 0.000 0.229 71 G C 0.235 175.169 174.900 0.057 0.000 1.156 71 G CA 0.522 45.658 45.100 0.061 0.000 0.680 71 G HN 0.461 nan 8.290 nan 0.000 0.512 72 Q N -1.834 118.016 119.800 0.082 0.000 2.874 72 Q HA 0.604 4.944 4.340 0.001 0.000 0.303 72 Q C -1.739 174.303 176.000 0.071 0.000 0.876 72 Q CA -0.832 55.007 55.803 0.059 0.000 0.765 72 Q CB 1.626 30.389 28.738 0.042 0.000 1.478 72 Q HN 0.634 nan 8.270 nan 0.000 0.434 73 V N 2.127 122.069 119.914 0.046 0.000 2.313 73 V HA 0.190 4.310 4.120 0.001 0.000 0.278 73 V C -0.325 175.783 176.094 0.024 0.000 1.017 73 V CA -0.270 62.053 62.300 0.039 0.000 0.823 73 V CB 1.183 33.024 31.823 0.030 0.000 1.010 73 V HN 0.801 nan 8.190 nan 0.000 0.443 74 D N 2.832 123.246 120.400 0.023 0.000 2.277 74 D HA 0.084 4.725 4.640 0.001 0.000 0.209 74 D C 0.315 176.634 176.300 0.031 0.000 0.970 74 D CA 1.095 55.110 54.000 0.026 0.000 0.874 74 D CB 1.298 42.116 40.800 0.031 0.000 0.982 74 D HN 0.365 nan 8.370 nan 0.000 0.504 75 V N 1.831 121.743 119.914 -0.003 0.000 2.638 75 V HA 0.309 4.429 4.120 0.001 0.000 0.306 75 V C -0.868 175.231 176.094 0.009 0.000 1.052 75 V CA -0.932 61.369 62.300 0.002 0.000 0.885 75 V CB 2.678 34.440 31.823 -0.101 0.000 0.999 75 V HN -0.053 nan 8.190 nan 0.000 0.424 76 L N 6.321 127.569 121.223 0.041 0.000 2.319 76 L HA 0.717 5.057 4.340 0.001 0.000 0.281 76 L C -0.709 176.211 176.870 0.084 0.000 1.005 76 L CA -0.056 54.816 54.840 0.053 0.000 0.828 76 L CB 1.749 43.845 42.059 0.062 0.000 1.227 76 L HN 0.435 nan 8.230 nan 0.000 0.415 77 V N 4.277 124.230 119.914 0.065 0.000 2.293 77 V HA 0.338 4.459 4.120 0.001 0.000 0.275 77 V C 0.430 176.572 176.094 0.079 0.000 1.021 77 V CA -0.332 62.016 62.300 0.081 0.000 0.815 77 V CB 1.011 32.856 31.823 0.037 0.000 1.025 77 V HN 0.845 nan 8.190 nan 0.000 0.448 78 S N 4.443 120.222 115.700 0.132 0.000 2.681 78 S HA 0.182 4.653 4.470 0.001 0.000 0.313 78 S C 0.360 174.991 174.600 0.051 0.000 1.137 78 S CA -0.491 57.733 58.200 0.040 0.000 1.045 78 S CB -0.517 62.648 63.200 -0.058 0.000 1.208 78 S HN 0.783 nan 8.310 nan 0.000 0.523 79 N N 4.688 123.420 118.700 0.053 0.000 2.868 79 N HA 0.118 4.859 4.740 0.001 0.000 0.252 79 N C -0.930 174.670 175.510 0.151 0.000 1.130 79 N CA -0.344 52.777 53.050 0.119 0.000 1.026 79 N CB 0.260 38.802 38.487 0.091 0.000 1.335 79 N HN 0.470 nan 8.380 nan 0.000 0.516 80 D N 2.456 122.953 120.400 0.162 0.000 2.255 80 D HA 0.285 4.926 4.640 0.001 0.000 0.249 80 D C 0.462 176.867 176.300 0.175 0.000 1.078 80 D CA -0.011 54.052 54.000 0.104 0.000 0.896 80 D CB 1.545 42.344 40.800 -0.001 0.000 1.194 80 D HN 0.535 nan 8.370 nan 0.000 0.429 81 I N -1.648 118.959 120.570 0.062 0.000 3.074 81 I HA 0.771 4.941 4.170 0.001 0.000 0.310 81 I C -1.390 174.853 176.117 0.210 0.000 1.153 81 I CA -1.081 60.234 61.300 0.025 0.000 0.993 81 I CB 2.787 40.488 38.000 -0.498 0.000 1.237 81 I HN 0.275 nan 8.210 nan 0.000 0.443 82 F N 2.347 122.437 119.950 0.235 0.000 2.688 82 F HA 0.705 5.232 4.527 0.001 0.000 0.308 82 F C -1.414 174.679 175.800 0.488 0.000 1.117 82 F CA -0.567 57.602 58.000 0.282 0.000 0.976 82 F CB 1.989 41.129 39.000 0.233 0.000 1.291 82 F HN 0.721 nan 8.300 nan 0.000 0.439 83 A N 6.263 128.825 122.820 -0.431 0.000 2.654 83 A HA 0.585 4.905 4.320 0.001 0.000 0.345 83 A C -2.750 174.507 177.584 -0.546 0.000 1.368 83 A CA -1.329 50.532 52.037 -0.294 0.000 0.895 83 A CB -0.544 18.301 19.000 -0.259 0.000 1.143 83 A HN 0.400 nan 8.150 nan 0.000 0.490 84 P HA 0.413 nan 4.420 nan 0.000 0.279 84 P C -0.633 176.642 177.300 -0.042 0.000 1.252 84 P CA -0.248 62.843 63.100 -0.015 0.000 0.811 84 P CB 1.288 33.129 31.700 0.235 0.000 1.035 85 E N 0.303 120.558 120.200 0.091 0.000 2.202 85 E HA 0.370 4.721 4.350 0.001 0.000 0.272 85 E C -0.782 175.862 176.600 0.074 0.000 0.951 85 E CA -0.663 55.783 56.400 0.077 0.000 0.813 85 E CB 0.938 30.688 29.700 0.083 0.000 1.151 85 E HN 0.322 nan 8.360 nan 0.000 0.398 86 F N 2.275 122.229 119.950 0.007 0.000 2.445 86 F HA 0.150 4.677 4.527 0.000 0.000 0.359 86 F C 0.655 176.367 175.800 -0.147 0.000 1.101 86 F CA 0.350 58.346 58.000 -0.006 0.000 1.177 86 F CB 0.677 39.650 39.000 -0.044 0.000 1.110 86 F HN 0.091 nan 8.300 nan 0.000 0.522 87 Q N 4.360 124.060 119.800 -0.167 0.000 2.391 87 Q HA 0.346 4.687 4.340 0.001 0.000 0.279 87 Q C -2.745 173.039 176.000 -0.360 0.000 1.028 87 Q CA -2.142 53.380 55.803 -0.468 0.000 0.836 87 Q CB 2.450 30.515 28.738 -1.122 0.000 1.414 87 Q HN 0.244 nan 8.270 nan 0.000 0.397 88 P HA 0.093 nan 4.420 nan 0.000 0.272 88 P C 0.933 178.201 177.300 -0.054 0.000 1.223 88 P CA -0.289 62.774 63.100 -0.062 0.000 0.784 88 P CB 0.584 32.259 31.700 -0.043 0.000 0.923 89 I N 2.906 123.522 120.570 0.075 0.000 2.185 89 I HA -0.286 3.885 4.170 0.001 0.000 0.246 89 I C 1.419 177.614 176.117 0.130 0.000 1.088 89 I CA 2.007 63.407 61.300 0.166 0.000 1.347 89 I CB -0.624 37.436 38.000 0.100 0.000 1.041 89 I HN 0.391 nan 8.210 nan 0.000 0.415 90 D N -0.548 119.886 120.400 0.056 0.000 2.347 90 D HA -0.156 4.484 4.640 0.001 0.000 0.215 90 D C 1.519 177.837 176.300 0.030 0.000 0.976 90 D CA 0.573 54.600 54.000 0.045 0.000 0.884 90 D CB -0.369 40.447 40.800 0.026 0.000 0.915 90 D HN 0.349 nan 8.370 nan 0.000 0.526 91 K N -0.065 120.323 120.400 -0.020 0.000 2.314 91 K HA 0.036 4.356 4.320 0.001 0.000 0.198 91 K C 0.628 177.209 176.600 -0.031 0.000 1.045 91 K CA -0.087 56.165 56.287 -0.058 0.000 0.988 91 K CB -0.138 32.283 32.500 -0.132 0.000 0.783 91 K HN 0.313 nan 8.250 nan 0.000 0.484 92 Y N 0.814 121.132 120.300 0.030 0.000 2.330 92 Y HA 0.138 4.688 4.550 0.001 0.000 0.341 92 Y C 0.882 176.807 175.900 0.042 0.000 1.278 92 Y CA -0.701 57.424 58.100 0.041 0.000 1.453 92 Y CB 0.589 39.068 38.460 0.032 0.000 1.342 92 Y HN -0.050 nan 8.280 nan 0.000 0.590 93 A N 0.831 123.813 122.820 0.270 0.000 2.325 93 A HA 0.443 4.764 4.320 0.001 0.000 0.333 93 A C 0.592 178.264 177.584 0.148 0.000 1.155 93 A CA -0.711 51.422 52.037 0.160 0.000 0.814 93 A CB 0.869 19.948 19.000 0.131 0.000 1.206 93 A HN 0.688 nan 8.150 nan 0.000 0.482 94 V N 1.775 121.754 119.914 0.108 0.000 2.469 94 V HA -0.235 3.885 4.120 0.001 0.000 0.251 94 V C 3.026 179.179 176.094 0.098 0.000 1.064 94 V CA 2.973 65.334 62.300 0.101 0.000 1.066 94 V CB -1.400 30.469 31.823 0.076 0.000 0.667 94 V HN 1.079 nan 8.190 nan 0.000 0.461 95 E N -0.217 120.035 120.200 0.085 0.000 2.204 95 E HA -0.312 4.038 4.350 0.001 0.000 0.195 95 E C 1.760 178.420 176.600 0.099 0.000 0.990 95 E CA 1.550 57.994 56.400 0.073 0.000 0.821 95 E CB -0.585 29.157 29.700 0.071 0.000 0.750 95 E HN 0.729 nan 8.360 nan 0.000 0.477 96 D N -1.221 119.262 120.400 0.139 0.000 2.178 96 D HA -0.083 4.557 4.640 0.001 0.000 0.202 96 D C 1.639 178.007 176.300 0.113 0.000 0.974 96 D CA 1.059 55.169 54.000 0.183 0.000 0.841 96 D CB -0.214 40.734 40.800 0.246 0.000 0.953 96 D HN 0.546 nan 8.370 nan 0.000 0.478 97 Y N 1.879 122.101 120.300 -0.130 0.000 2.269 97 Y HA 0.037 4.588 4.550 0.002 0.000 0.294 97 Y C 2.141 177.925 175.900 -0.194 0.000 1.120 97 Y CA 0.900 58.875 58.100 -0.209 0.000 1.159 97 Y CB -0.082 38.266 38.460 -0.188 0.000 1.024 97 Y HN -0.191 nan 8.280 nan 0.000 0.532 98 R N -0.622 119.815 120.500 -0.105 0.000 2.096 98 R HA -0.136 4.204 4.340 0.001 0.000 0.235 98 R C 2.473 178.646 176.300 -0.213 0.000 1.127 98 R CA 1.206 57.184 56.100 -0.202 0.000 0.968 98 R CB -0.891 29.350 30.300 -0.098 0.000 0.861 98 R HN 0.455 nan 8.270 nan 0.000 0.440 99 G N 0.720 109.445 108.800 -0.126 0.000 2.418 99 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 99 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 99 G C 1.552 176.077 174.900 -0.625 0.000 1.158 99 G CA 0.767 45.797 45.100 -0.116 0.000 0.771 99 G HN 0.404 nan 8.290 nan 0.000 0.545 100 A N 0.136 122.390 122.820 -0.944 0.000 1.898 100 A HA 0.095 4.415 4.320 0.001 0.000 0.216 100 A C 2.585 179.733 177.584 -0.725 0.000 1.181 100 A CA 1.815 53.020 52.037 -1.385 0.000 0.620 100 A CB -0.609 17.987 19.000 -0.673 0.000 0.819 100 A HN 0.254 nan 8.150 nan 0.000 0.442 101 V N 0.019 119.604 119.914 -0.548 0.000 2.427 101 V HA -0.205 3.916 4.120 0.001 0.000 0.248 101 V C 2.558 178.449 176.094 -0.339 0.000 1.051 101 V CA 2.295 64.325 62.300 -0.450 0.000 1.048 101 V CB -0.670 30.826 31.823 -0.546 0.000 0.666 101 V HN 0.702 nan 8.190 nan 0.000 0.456 102 E N 1.064 121.080 120.200 -0.307 0.000 2.077 102 E HA -0.171 4.179 4.350 0.001 0.000 0.193 102 E C 2.101 178.599 176.600 -0.171 0.000 0.989 102 E CA 1.771 58.049 56.400 -0.203 0.000 0.800 102 E CB -0.420 29.193 29.700 -0.145 0.000 0.746 102 E HN 0.514 nan 8.360 nan 0.000 0.452 103 A N -0.241 122.459 122.820 -0.200 0.000 1.970 103 A HA 0.053 4.374 4.320 0.001 0.000 0.216 103 A C 2.045 179.553 177.584 -0.127 0.000 1.170 103 A CA 0.965 52.940 52.037 -0.104 0.000 0.645 103 A CB -0.205 18.818 19.000 0.039 0.000 0.816 103 A HN 0.313 nan 8.150 nan 0.000 0.447 104 L N -2.036 119.061 121.223 -0.210 0.000 2.590 104 L HA 0.132 4.472 4.340 0.001 0.000 0.227 104 L C 2.239 178.992 176.870 -0.194 0.000 1.099 104 L CA 0.396 55.121 54.840 -0.192 0.000 0.872 104 L CB 0.027 41.934 42.059 -0.252 0.000 1.088 104 L HN 0.391 nan 8.230 nan 0.000 0.479 105 Q N -0.784 118.898 119.800 -0.197 0.000 2.620 105 Q HA 0.140 4.481 4.340 0.001 0.000 0.232 105 Q C 2.089 178.014 176.000 -0.125 0.000 0.836 105 Q CA -0.032 55.675 55.803 -0.160 0.000 0.938 105 Q CB 0.705 29.341 28.738 -0.171 0.000 1.242 105 Q HN 0.185 nan 8.270 nan 0.000 0.624 106 I N 1.367 121.848 120.570 -0.148 0.000 2.226 106 I HA -0.194 3.977 4.170 0.001 0.000 0.245 106 I C 2.376 178.476 176.117 -0.028 0.000 1.100 106 I CA 1.301 62.538 61.300 -0.105 0.000 1.374 106 I CB -0.833 37.086 38.000 -0.135 0.000 1.057 106 I HN 0.160 nan 8.210 nan 0.000 0.413 107 R N 2.381 122.832 120.500 -0.082 0.000 2.070 107 R HA -0.108 4.233 4.340 0.001 0.000 0.233 107 R C -0.567 175.662 176.300 -0.117 0.000 1.137 107 R CA 1.927 57.975 56.100 -0.087 0.000 0.945 107 R CB -1.997 28.238 30.300 -0.107 0.000 0.845 107 R HN 0.209 nan 8.270 nan 0.000 0.430 108 P HA -0.161 nan 4.420 nan 0.000 0.215 108 P C 1.420 178.621 177.300 -0.166 0.000 1.153 108 P CA 1.150 64.003 63.100 -0.412 0.000 0.853 108 P CB -0.325 30.773 31.700 -1.003 0.000 0.788 109 F N 1.601 121.443 119.950 -0.179 0.000 2.095 109 F HA -0.150 4.378 4.527 0.002 0.000 0.298 109 F C 2.377 178.153 175.800 -0.041 0.000 1.104 109 F CA 1.869 59.840 58.000 -0.049 0.000 1.232 109 F CB -0.917 38.051 39.000 -0.053 0.000 0.987 109 F HN -0.084 nan 8.300 nan 0.000 0.475 110 A N 0.554 123.488 122.820 0.191 0.000 1.902 110 A HA -0.144 4.176 4.320 0.001 0.000 0.217 110 A C 2.299 179.862 177.584 -0.035 0.000 1.181 110 A CA 1.841 53.931 52.037 0.088 0.000 0.623 110 A CB -1.184 17.859 19.000 0.071 0.000 0.818 110 A HN 0.513 nan 8.150 nan 0.000 0.443 111 L N -0.638 120.553 121.223 -0.053 0.000 2.056 111 L HA -0.153 4.187 4.340 0.001 0.000 0.207 111 L C 2.528 179.363 176.870 -0.059 0.000 1.078 111 L CA 1.114 55.920 54.840 -0.058 0.000 0.749 111 L CB -0.491 41.529 42.059 -0.064 0.000 0.901 111 L HN 0.256 nan 8.230 nan 0.000 0.433 112 V N 0.053 119.926 119.914 -0.067 0.000 2.358 112 V HA -0.280 3.840 4.120 0.001 0.000 0.246 112 V C 2.310 178.294 176.094 -0.184 0.000 1.047 112 V CA 1.949 64.196 62.300 -0.089 0.000 1.035 112 V CB -0.835 30.955 31.823 -0.055 0.000 0.658 112 V HN 0.590 nan 8.190 nan 0.000 0.452 113 N N 0.877 119.404 118.700 -0.288 0.000 2.205 113 N HA -0.192 4.549 4.740 0.001 0.000 0.186 113 N C 1.699 177.122 175.510 -0.145 0.000 1.015 113 N CA 1.762 54.643 53.050 -0.282 0.000 0.862 113 N CB 0.054 38.354 38.487 -0.313 0.000 0.986 113 N HN 0.487 nan 8.380 nan 0.000 0.429 114 A N 0.056 122.814 122.820 -0.102 0.000 2.021 114 A HA 0.084 4.405 4.320 0.001 0.000 0.216 114 A C 2.057 179.604 177.584 -0.061 0.000 1.163 114 A CA 0.569 52.567 52.037 -0.064 0.000 0.676 114 A CB -0.085 18.891 19.000 -0.042 0.000 0.818 114 A HN 0.223 nan 8.150 nan 0.000 0.453 115 V N -1.215 118.658 119.914 -0.068 0.000 3.621 115 V HA 0.226 4.347 4.120 0.001 0.000 0.263 115 V C 2.427 178.472 176.094 -0.081 0.000 1.272 115 V CA 1.182 63.448 62.300 -0.058 0.000 1.080 115 V CB 0.045 31.846 31.823 -0.036 0.000 0.816 115 V HN 0.519 nan 8.190 nan 0.000 0.451 116 A N -0.271 122.482 122.820 -0.111 0.000 1.917 116 A HA -0.255 4.065 4.320 0.001 0.000 0.219 116 A C 2.474 179.960 177.584 -0.164 0.000 1.182 116 A CA 2.521 54.471 52.037 -0.146 0.000 0.633 116 A CB -0.996 17.897 19.000 -0.178 0.000 0.819 116 A HN 0.558 nan 8.150 nan 0.000 0.448 117 S N -0.133 115.482 115.700 -0.143 0.000 2.359 117 S HA -0.285 4.185 4.470 0.001 0.000 0.224 117 S C 2.287 176.818 174.600 -0.115 0.000 1.035 117 S CA 1.953 60.069 58.200 -0.141 0.000 1.018 117 S CB -0.478 62.660 63.200 -0.103 0.000 0.876 117 S HN 0.831 nan 8.310 nan 0.000 0.448 118 Q N -0.152 119.600 119.800 -0.081 0.000 2.119 118 Q HA -0.051 4.289 4.340 0.001 0.000 0.201 118 Q C 2.202 178.167 176.000 -0.058 0.000 0.972 118 Q CA 1.522 57.291 55.803 -0.056 0.000 0.847 118 Q CB -0.427 28.291 28.738 -0.034 0.000 0.903 118 Q HN 0.519 nan 8.270 nan 0.000 0.433 119 M N 0.702 120.258 119.600 -0.074 0.000 2.132 119 M HA -0.089 4.392 4.480 0.001 0.000 0.263 119 M C 2.036 178.289 176.300 -0.078 0.000 1.065 119 M CA 1.654 56.912 55.300 -0.069 0.000 1.122 119 M CB -0.109 32.441 32.600 -0.083 0.000 1.365 119 M HN 0.157 nan 8.290 nan 0.000 0.411 120 K N 0.806 121.110 120.400 -0.159 0.000 2.097 120 K HA -0.124 4.197 4.320 0.001 0.000 0.205 120 K C 2.489 179.047 176.600 -0.070 0.000 1.050 120 K CA 1.743 57.884 56.287 -0.244 0.000 0.938 120 K CB -0.350 31.753 32.500 -0.662 0.000 0.718 120 K HN 0.316 nan 8.250 nan 0.000 0.442 121 K N 1.977 122.334 120.400 -0.072 0.000 2.063 121 K HA -0.181 4.140 4.320 0.001 0.000 0.208 121 K C 1.882 178.493 176.600 0.017 0.000 1.048 121 K CA 1.918 58.195 56.287 -0.016 0.000 0.928 121 K CB -0.775 31.707 32.500 -0.029 0.000 0.713 121 K HN 0.516 nan 8.250 nan 0.000 0.442 122 R N -0.500 120.006 120.500 0.009 0.000 2.334 122 R HA 0.217 4.558 4.340 0.001 0.000 0.216 122 R C -0.004 176.313 176.300 0.029 0.000 0.905 122 R CA 0.016 56.127 56.100 0.018 0.000 1.064 122 R CB -0.194 30.111 30.300 0.009 0.000 1.046 122 R HN 0.298 nan 8.270 nan 0.000 0.508 123 K N 1.556 121.987 120.400 0.051 0.000 3.150 123 K HA -0.178 4.143 4.320 0.001 0.000 0.267 123 K C -1.065 175.544 176.600 0.015 0.000 1.028 123 K CA 1.021 57.349 56.287 0.067 0.000 0.753 123 K CB -1.621 30.916 32.500 0.062 0.000 1.288 123 K HN 0.683 nan 8.250 nan 0.000 0.473 124 S N -1.589 114.104 115.700 -0.010 0.000 2.542 124 S HA 0.817 5.288 4.470 0.001 0.000 0.276 124 S C -0.319 174.240 174.600 -0.068 0.000 1.148 124 S CA -0.200 57.974 58.200 -0.043 0.000 0.886 124 S CB 2.692 65.888 63.200 -0.007 0.000 1.109 124 S HN 0.877 nan 8.310 nan 0.000 0.458 125 G N 1.257 109.971 108.800 -0.144 0.000 2.350 125 G HA2 0.468 4.428 3.960 0.001 0.000 0.305 125 G HA3 0.468 4.428 3.960 0.001 0.000 0.305 125 G C -2.255 172.458 174.900 -0.311 0.000 1.479 125 G CA -0.911 44.119 45.100 -0.117 0.000 0.949 125 G HN 1.028 nan 8.290 nan 0.000 0.651 126 H N -0.957 118.097 119.070 -0.027 0.000 2.771 126 H HA 0.696 5.253 4.556 0.001 0.000 0.361 126 H C -0.315 175.004 175.328 -0.015 0.000 1.108 126 H CA -0.504 55.539 56.048 -0.008 0.000 1.201 126 H CB 1.990 31.781 29.762 0.048 0.000 1.681 126 H HN 0.516 nan 8.280 nan 0.000 0.534 127 I N 4.439 125.039 120.570 0.051 0.000 2.436 127 I HA 0.386 4.556 4.170 0.001 0.000 0.289 127 I C -0.753 175.387 176.117 0.038 0.000 1.010 127 I CA -0.454 60.852 61.300 0.009 0.000 1.098 127 I CB 1.571 39.503 38.000 -0.114 0.000 1.266 127 I HN 0.387 nan 8.210 nan 0.000 0.434 128 I N 6.065 126.717 120.570 0.136 0.000 2.499 128 I HA 0.405 4.576 4.170 0.001 0.000 0.288 128 I C -0.816 175.496 176.117 0.325 0.000 1.048 128 I CA -0.357 61.057 61.300 0.191 0.000 1.062 128 I CB 1.812 39.917 38.000 0.174 0.000 1.238 128 I HN 0.367 nan 8.210 nan 0.000 0.426 129 F N 5.737 125.742 119.950 0.092 0.000 2.420 129 F HA 0.481 5.009 4.527 0.001 0.000 0.342 129 F C 0.141 175.984 175.800 0.072 0.000 1.113 129 F CA -1.171 56.870 58.000 0.069 0.000 1.059 129 F CB 1.873 40.911 39.000 0.064 0.000 1.128 129 F HN 0.138 nan 8.300 nan 0.000 0.475 130 I N 3.592 124.309 120.570 0.245 0.000 2.297 130 I HA 0.185 4.356 4.170 0.001 0.000 0.291 130 I C 0.456 176.739 176.117 0.277 0.000 1.033 130 I CA 0.127 61.517 61.300 0.151 0.000 1.253 130 I CB 0.503 38.504 38.000 0.002 0.000 1.396 130 I HN 0.665 nan 8.210 nan 0.000 0.476 131 T N 3.726 118.449 114.554 0.282 0.000 2.281 131 T HA 0.361 4.711 4.350 0.001 0.000 0.180 131 T C 0.243 175.183 174.700 0.399 0.000 0.683 131 T CA -0.233 62.046 62.100 0.298 0.000 1.735 131 T CB 0.905 69.911 68.868 0.229 0.000 3.036 131 T HN 0.556 nan 8.240 nan 0.000 0.399 132 S N -1.449 114.455 115.700 0.341 0.000 2.565 132 S HA 0.573 5.044 4.470 0.001 0.000 0.274 132 S C -0.482 174.384 174.600 0.444 0.000 1.144 132 S CA -0.045 58.383 58.200 0.380 0.000 0.849 132 S CB 1.104 64.478 63.200 0.291 0.000 1.103 132 S HN 0.654 nan 8.310 nan 0.000 0.455 133 A N 1.604 124.654 122.820 0.384 0.000 2.308 133 A HA 0.207 4.527 4.320 0.001 0.000 0.217 133 A C 1.809 179.507 177.584 0.190 0.000 1.216 133 A CA 1.149 53.435 52.037 0.416 0.000 0.864 133 A CB -1.027 18.176 19.000 0.337 0.000 0.902 133 A HN 1.260 nan 8.150 nan 0.000 0.499 134 T N -1.360 113.260 114.554 0.110 0.000 2.803 134 T HA -0.097 4.253 4.350 0.001 0.000 0.269 134 T C -0.418 174.305 174.700 0.038 0.000 1.052 134 T CA 1.565 63.654 62.100 -0.018 0.000 1.136 134 T CB -1.439 67.431 68.868 0.004 0.000 0.864 134 T HN 0.329 nan 8.240 nan 0.000 0.467 135 P HA 0.057 nan 4.420 nan 0.000 0.220 135 P C 1.120 178.400 177.300 -0.032 0.000 1.148 135 P CA 0.507 63.654 63.100 0.079 0.000 0.803 135 P CB -0.263 31.554 31.700 0.195 0.000 0.782 136 F N -0.067 119.696 119.950 -0.312 0.000 2.325 136 F HA 0.197 4.725 4.527 0.002 0.000 0.299 136 F C 1.072 176.684 175.800 -0.313 0.000 1.090 136 F CA 1.104 58.802 58.000 -0.504 0.000 1.392 136 F CB 0.066 38.436 39.000 -1.049 0.000 1.053 136 F HN -0.167 nan 8.300 nan 0.000 0.521 137 G N 1.377 110.154 108.800 -0.038 0.000 3.703 137 G HA2 0.347 4.308 3.960 0.001 0.000 0.311 137 G HA3 0.347 4.308 3.960 0.001 0.000 0.311 137 G C -3.007 171.840 174.900 -0.089 0.000 1.430 137 G CA -0.887 44.142 45.100 -0.118 0.000 0.785 137 G HN -0.116 nan 8.290 nan 0.000 0.491 138 P HA 0.114 nan 4.420 nan 0.000 0.268 138 P C 0.003 177.367 177.300 0.106 0.000 1.204 138 P CA -0.136 62.959 63.100 -0.009 0.000 0.768 138 P CB 0.781 32.504 31.700 0.038 0.000 0.842 139 W N 2.678 124.120 121.300 0.237 0.000 2.332 139 W HA 0.307 4.967 4.660 0.000 0.000 0.351 139 W C 0.656 177.306 176.519 0.219 0.000 1.195 139 W CA -0.428 57.071 57.345 0.256 0.000 1.334 139 W CB 0.338 30.015 29.460 0.362 0.000 1.206 139 W HN 0.244 nan 8.180 nan 0.000 0.637 140 K N 0.817 121.478 120.400 0.436 0.000 2.258 140 K HA 0.044 4.365 4.320 0.001 0.000 0.264 140 K C 0.233 177.046 176.600 0.354 0.000 1.007 140 K CA -0.012 56.451 56.287 0.293 0.000 0.941 140 K CB 0.379 32.995 32.500 0.193 0.000 0.966 140 K HN 0.457 nan 8.250 nan 0.000 0.480 141 E N 0.313 120.679 120.200 0.276 0.000 2.513 141 E HA -0.216 4.135 4.350 0.001 0.000 0.257 141 E C -0.525 176.283 176.600 0.346 0.000 1.098 141 E CA 0.189 56.762 56.400 0.289 0.000 0.752 141 E CB -0.830 29.019 29.700 0.248 0.000 1.324 141 E HN 0.268 nan 8.360 nan 0.000 0.403 142 L N -0.552 120.845 121.223 0.290 0.000 3.320 142 L HA 0.183 4.524 4.340 0.001 0.000 0.331 142 L C 1.403 178.374 176.870 0.168 0.000 1.306 142 L CA 0.728 55.656 54.840 0.146 0.000 0.892 142 L CB 0.519 42.577 42.059 -0.000 0.000 1.337 142 L HN 0.166 nan 8.230 nan 0.000 0.604 143 S N -2.411 113.389 115.700 0.167 0.000 2.383 143 S HA -0.209 4.262 4.470 0.001 0.000 0.229 143 S C 1.824 176.337 174.600 -0.144 0.000 1.030 143 S CA 1.712 59.921 58.200 0.016 0.000 1.002 143 S CB -0.820 62.373 63.200 -0.012 0.000 0.829 143 S HN 0.652 nan 8.310 nan 0.000 0.467 144 T N -0.709 113.683 114.554 -0.269 0.000 2.668 144 T HA -0.170 4.181 4.350 0.001 0.000 0.262 144 T C 1.700 176.438 174.700 0.064 0.000 1.045 144 T CA 1.257 63.196 62.100 -0.267 0.000 1.152 144 T CB -1.219 67.426 68.868 -0.373 0.000 0.864 144 T HN 0.441 nan 8.240 nan 0.000 0.419 145 Y N 2.495 122.785 120.300 -0.017 0.000 2.128 145 Y HA -0.139 4.411 4.550 0.001 0.000 0.284 145 Y C 2.742 178.652 175.900 0.016 0.000 1.154 145 Y CA 2.149 60.263 58.100 0.023 0.000 1.149 145 Y CB -0.910 37.568 38.460 0.029 0.000 0.976 145 Y HN 0.259 nan 8.280 nan 0.000 0.505 146 T N -0.363 114.329 114.554 0.229 0.000 2.708 146 T HA -0.220 4.131 4.350 0.001 0.000 0.266 146 T C 2.122 176.851 174.700 0.049 0.000 1.037 146 T CA 1.984 64.168 62.100 0.139 0.000 1.146 146 T CB -0.692 68.263 68.868 0.145 0.000 0.865 146 T HN 0.594 nan 8.240 nan 0.000 0.435 147 S N 1.927 117.659 115.700 0.053 0.000 2.383 147 S HA 0.084 4.555 4.470 0.001 0.000 0.227 147 S C 2.430 177.067 174.600 0.061 0.000 1.026 147 S CA 0.810 59.051 58.200 0.068 0.000 0.981 147 S CB -0.595 62.655 63.200 0.084 0.000 0.818 147 S HN 0.498 nan 8.310 nan 0.000 0.472 148 A N 2.738 125.579 122.820 0.034 0.000 1.898 148 A HA -0.009 4.312 4.320 0.001 0.000 0.216 148 A C 2.373 179.887 177.584 -0.117 0.000 1.181 148 A CA 1.081 53.071 52.037 -0.078 0.000 0.620 148 A CB -0.528 18.365 19.000 -0.179 0.000 0.819 148 A HN 0.377 nan 8.150 nan 0.000 0.442 149 R N -0.222 120.174 120.500 -0.172 0.000 2.096 149 R HA -0.073 4.268 4.340 0.001 0.000 0.235 149 R C 2.362 178.680 176.300 0.030 0.000 1.127 149 R CA 1.361 57.390 56.100 -0.118 0.000 0.968 149 R CB -1.186 29.010 30.300 -0.173 0.000 0.861 149 R HN 0.542 nan 8.270 nan 0.000 0.440 150 A N 0.512 123.364 122.820 0.053 0.000 1.902 150 A HA -0.066 4.255 4.320 0.001 0.000 0.217 150 A C 2.427 180.063 177.584 0.086 0.000 1.181 150 A CA 1.795 53.896 52.037 0.107 0.000 0.623 150 A CB -1.019 18.037 19.000 0.093 0.000 0.818 150 A HN 0.411 nan 8.150 nan 0.000 0.443 151 G N -0.558 108.269 108.800 0.044 0.000 2.422 151 G HA2 -0.000 3.960 3.960 0.001 0.000 0.218 151 G HA3 -0.000 3.960 3.960 0.001 0.000 0.218 151 G C 1.694 176.633 174.900 0.066 0.000 1.146 151 G CA 1.420 46.540 45.100 0.034 0.000 0.769 151 G HN 0.791 nan 8.290 nan 0.000 0.547 152 A N -0.113 122.745 122.820 0.064 0.000 1.930 152 A HA -0.016 4.304 4.320 0.001 0.000 0.217 152 A C 2.576 180.311 177.584 0.251 0.000 1.175 152 A CA 1.662 53.778 52.037 0.132 0.000 0.627 152 A CB -0.909 18.119 19.000 0.046 0.000 0.815 152 A HN 0.409 nan 8.150 nan 0.000 0.443 153 C N -1.135 118.274 119.300 0.181 0.000 2.432 153 C HA -0.089 4.372 4.460 0.001 0.000 0.277 153 C C 3.038 178.092 174.990 0.108 0.000 1.249 153 C CA 1.626 60.734 59.018 0.150 0.000 1.725 153 C CB -1.462 26.369 27.740 0.150 0.000 2.028 153 C HN 0.628 nan 8.230 nan 0.000 0.477 154 T N 1.050 115.667 114.554 0.106 0.000 2.821 154 T HA -0.121 4.230 4.350 0.001 0.000 0.267 154 T C 1.784 176.530 174.700 0.076 0.000 1.046 154 T CA 0.884 63.028 62.100 0.074 0.000 1.139 154 T CB -0.325 68.584 68.868 0.069 0.000 0.871 154 T HN 0.469 nan 8.240 nan 0.000 0.454 155 L N 0.703 122.008 121.223 0.136 0.000 2.012 155 L HA -0.181 4.159 4.340 0.001 0.000 0.210 155 L C 2.812 179.746 176.870 0.106 0.000 1.073 155 L CA 1.801 56.752 54.840 0.186 0.000 0.748 155 L CB -0.694 41.564 42.059 0.331 0.000 0.891 155 L HN 0.292 nan 8.230 nan 0.000 0.431 156 A N -0.112 122.737 122.820 0.049 0.000 1.883 156 A HA -0.300 4.020 4.320 0.001 0.000 0.217 156 A C 2.101 179.564 177.584 -0.203 0.000 1.186 156 A CA 2.067 53.925 52.037 -0.298 0.000 0.624 156 A CB -1.001 17.770 19.000 -0.380 0.000 0.822 156 A HN 0.654 nan 8.150 nan 0.000 0.444 157 N N 0.298 118.934 118.700 -0.106 0.000 2.120 157 N HA -0.156 4.584 4.740 0.001 0.000 0.188 157 N C 1.933 177.391 175.510 -0.087 0.000 1.024 157 N CA 1.562 54.552 53.050 -0.101 0.000 0.852 157 N CB -0.224 38.229 38.487 -0.058 0.000 1.003 157 N HN 0.379 nan 8.380 nan 0.000 0.424 158 A N 1.551 124.344 122.820 -0.045 0.000 1.898 158 A HA -0.041 4.280 4.320 0.001 0.000 0.216 158 A C 2.429 179.981 177.584 -0.053 0.000 1.181 158 A CA 0.728 52.748 52.037 -0.030 0.000 0.620 158 A CB -0.678 18.329 19.000 0.012 0.000 0.819 158 A HN 0.329 nan 8.150 nan 0.000 0.442 159 L N 0.575 121.753 121.223 -0.075 0.000 2.083 159 L HA -0.204 4.137 4.340 0.001 0.000 0.209 159 L C 3.024 179.808 176.870 -0.143 0.000 1.083 159 L CA 1.549 56.324 54.840 -0.108 0.000 0.752 159 L CB -0.513 41.455 42.059 -0.152 0.000 0.899 159 L HN 0.642 nan 8.230 nan 0.000 0.433 160 S N -0.436 115.154 115.700 -0.183 0.000 2.400 160 S HA -0.183 4.288 4.470 0.001 0.000 0.232 160 S C 1.966 176.479 174.600 -0.146 0.000 1.025 160 S CA 0.771 58.846 58.200 -0.208 0.000 0.993 160 S CB -0.233 62.818 63.200 -0.248 0.000 0.808 160 S HN 0.305 nan 8.310 nan 0.000 0.478 161 K N 1.925 122.260 120.400 -0.108 0.000 2.097 161 K HA -0.109 4.212 4.320 0.001 0.000 0.206 161 K C 2.348 178.916 176.600 -0.053 0.000 1.049 161 K CA 1.809 58.049 56.287 -0.079 0.000 0.933 161 K CB -0.448 32.017 32.500 -0.058 0.000 0.717 161 K HN 0.945 nan 8.250 nan 0.000 0.442 162 E N 0.500 120.679 120.200 -0.036 0.000 2.166 162 E HA -0.003 4.348 4.350 0.001 0.000 0.192 162 E C 1.991 178.632 176.600 0.068 0.000 0.967 162 E CA 0.203 56.610 56.400 0.013 0.000 0.840 162 E CB -0.312 29.396 29.700 0.015 0.000 0.795 162 E HN 0.100 nan 8.360 nan 0.000 0.470 163 L N 1.285 122.515 121.223 0.012 0.000 2.478 163 L HA 0.125 4.466 4.340 0.001 0.000 0.223 163 L C 2.464 179.352 176.870 0.030 0.000 1.140 163 L CA 0.625 55.496 54.840 0.051 0.000 0.842 163 L CB -0.330 41.687 42.059 -0.071 0.000 0.953 163 L HN 0.329 nan 8.230 nan 0.000 0.452 164 G N 0.025 108.795 108.800 -0.048 0.000 2.422 164 G HA2 -0.295 3.666 3.960 0.001 0.000 0.218 164 G HA3 -0.295 3.666 3.960 0.001 0.000 0.218 164 G C 1.419 176.266 174.900 -0.089 0.000 1.146 164 G CA 0.609 45.658 45.100 -0.086 0.000 0.769 164 G HN 0.461 nan 8.290 nan 0.000 0.547 165 E N -0.526 119.601 120.200 -0.123 0.000 2.267 165 E HA -0.138 4.212 4.350 0.001 0.000 0.197 165 E C 1.002 177.329 176.600 -0.455 0.000 0.998 165 E CA 0.650 56.872 56.400 -0.297 0.000 0.830 165 E CB -0.138 29.320 29.700 -0.404 0.000 0.751 165 E HN 0.644 nan 8.360 nan 0.000 0.491 166 Y N 0.203 120.459 120.300 -0.073 0.000 2.571 166 Y HA 0.244 4.794 4.550 0.001 0.000 0.275 166 Y C 0.481 176.329 175.900 -0.087 0.000 1.179 166 Y CA 0.094 58.150 58.100 -0.073 0.000 1.242 166 Y CB -0.085 38.329 38.460 -0.077 0.000 1.126 166 Y HN 0.040 nan 8.280 nan 0.000 0.524 167 N N 0.997 119.686 118.700 -0.019 0.000 2.747 167 N HA -0.222 4.519 4.740 0.001 0.000 0.249 167 N C -0.978 174.465 175.510 -0.111 0.000 1.107 167 N CA 0.090 53.108 53.050 -0.054 0.000 0.707 167 N CB -0.934 37.530 38.487 -0.039 0.000 1.054 167 N HN 0.297 nan 8.380 nan 0.000 0.555 168 I N 1.189 121.690 120.570 -0.116 0.000 2.371 168 I HA 0.359 4.529 4.170 0.001 0.000 0.282 168 I C -2.330 173.624 176.117 -0.273 0.000 1.031 168 I CA -1.837 59.338 61.300 -0.209 0.000 1.180 168 I CB 1.604 39.518 38.000 -0.144 0.000 1.336 168 I HN -0.092 nan 8.210 nan 0.000 0.467 169 P HA 0.214 nan 4.420 nan 0.000 0.275 169 P C -0.905 175.988 177.300 -0.679 0.000 1.228 169 P CA -0.226 62.569 63.100 -0.508 0.000 0.786 169 P CB 1.103 32.593 31.700 -0.350 0.000 0.927 170 V N 3.900 123.289 119.914 -0.876 0.000 2.531 170 V HA 0.538 4.659 4.120 0.001 0.000 0.301 170 V C -0.496 175.099 176.094 -0.831 0.000 1.034 170 V CA -0.307 61.566 62.300 -0.711 0.000 0.865 170 V CB 0.941 32.473 31.823 -0.486 0.000 0.995 170 V HN 0.396 nan 8.190 nan 0.000 0.424 171 F N 1.773 121.635 119.950 -0.146 0.000 2.603 171 F HA 0.900 5.427 4.527 0.001 0.000 0.317 171 F C 0.196 175.949 175.800 -0.079 0.000 1.066 171 F CA -0.966 57.014 58.000 -0.033 0.000 0.941 171 F CB 2.208 41.310 39.000 0.170 0.000 1.291 171 F HN 0.561 nan 8.300 nan 0.000 0.472 172 A N 2.191 125.146 122.820 0.225 0.000 2.359 172 A HA 0.795 5.116 4.320 0.001 0.000 0.303 172 A C -1.480 176.222 177.584 0.197 0.000 1.066 172 A CA -0.541 51.593 52.037 0.163 0.000 0.730 172 A CB 0.821 19.865 19.000 0.074 0.000 1.211 172 A HN 0.570 nan 8.150 nan 0.000 0.439 173 I N 2.821 123.491 120.570 0.167 0.000 2.328 173 I HA 0.375 4.546 4.170 0.001 0.000 0.287 173 I C 0.753 176.931 176.117 0.102 0.000 1.012 173 I CA -0.155 61.211 61.300 0.109 0.000 1.195 173 I CB 0.950 38.949 38.000 -0.002 0.000 1.350 173 I HN 0.743 nan 8.210 nan 0.000 0.464 174 G N 8.628 117.492 108.800 0.107 0.000 2.655 174 G HA2 0.639 4.600 3.960 0.001 0.000 0.334 174 G HA3 0.639 4.600 3.960 0.001 0.000 0.334 174 G C -2.842 172.241 174.900 0.306 0.000 1.099 174 G CA -0.971 44.285 45.100 0.259 0.000 1.075 174 G HN 0.295 nan 8.290 nan 0.000 0.463 175 P HA 0.451 nan 4.420 nan 0.000 0.283 175 P C -0.836 176.585 177.300 0.201 0.000 1.278 175 P CA -1.144 62.070 63.100 0.190 0.000 0.834 175 P CB 2.012 33.761 31.700 0.081 0.000 1.150 176 N N -0.774 117.967 118.700 0.068 0.000 2.636 176 N HA 0.213 4.954 4.740 0.001 0.000 0.261 176 N C -1.210 174.153 175.510 -0.244 0.000 1.195 176 N CA -0.415 52.549 53.050 -0.143 0.000 0.902 176 N CB 0.453 38.679 38.487 -0.435 0.000 1.627 176 N HN 0.418 nan 8.380 nan 0.000 0.491 177 Y N -0.827 119.029 120.300 -0.740 0.000 3.589 177 Y HA -0.255 4.295 4.550 0.001 0.000 0.218 177 Y C -0.033 175.506 175.900 -0.602 0.000 1.234 177 Y CA 0.165 57.516 58.100 -1.249 0.000 1.576 177 Y CB -1.168 36.885 38.460 -0.678 0.000 1.487 177 Y HN 0.425 nan 8.280 nan 0.000 0.616 178 L N 1.361 122.458 121.223 -0.210 0.000 2.261 178 L HA 0.303 4.644 4.340 0.001 0.000 0.289 178 L C 0.737 177.742 176.870 0.225 0.000 1.059 178 L CA -0.495 54.390 54.840 0.074 0.000 0.816 178 L CB 0.281 42.428 42.059 0.147 0.000 1.191 178 L HN 0.283 nan 8.230 nan 0.000 0.431 179 H N 3.188 122.316 119.070 0.097 0.000 3.125 179 H HA -0.010 4.546 4.556 0.001 0.000 0.310 179 H C 0.393 175.838 175.328 0.196 0.000 0.980 179 H CA 0.621 56.770 56.048 0.167 0.000 1.422 179 H CB 0.924 30.765 29.762 0.132 0.000 1.432 179 H HN 0.873 nan 8.280 nan 0.000 0.577 180 S N 2.755 118.539 115.700 0.141 0.000 2.593 180 S HA 0.111 4.581 4.470 0.001 0.000 0.236 180 S C 0.615 175.152 174.600 -0.105 0.000 0.991 180 S CA -0.008 58.227 58.200 0.058 0.000 0.963 180 S CB 0.458 63.790 63.200 0.220 0.000 0.865 180 S HN 0.930 nan 8.310 nan 0.000 0.488 181 E N 1.397 121.322 120.200 -0.459 0.000 3.247 181 E HA -0.284 4.066 4.350 0.001 0.000 0.424 181 E C -0.185 176.425 176.600 0.017 0.000 1.544 181 E CA 1.905 58.126 56.400 -0.298 0.000 1.208 181 E CB -1.469 28.087 29.700 -0.240 0.000 1.473 181 E HN 0.448 nan 8.360 nan 0.000 0.472 182 D N 0.323 120.741 120.400 0.031 0.000 2.348 182 D HA 0.070 4.711 4.640 0.001 0.000 0.211 182 D C 0.454 176.809 176.300 0.092 0.000 0.998 182 D CA 0.510 54.553 54.000 0.072 0.000 0.873 182 D CB 0.204 41.045 40.800 0.069 0.000 0.925 182 D HN 0.052 nan 8.370 nan 0.000 0.524 183 S N 1.603 117.366 115.700 0.105 0.000 2.545 183 S HA 0.175 4.646 4.470 0.001 0.000 0.275 183 S C -1.707 172.982 174.600 0.148 0.000 1.299 183 S CA -1.336 56.988 58.200 0.206 0.000 1.048 183 S CB 1.507 64.873 63.200 0.277 0.000 0.938 183 S HN -0.117 nan 8.310 nan 0.000 0.496 184 P HA 0.035 nan 4.420 nan 0.000 0.245 184 P C -0.741 176.328 177.300 -0.386 0.000 1.212 184 P CA 0.476 63.478 63.100 -0.163 0.000 0.774 184 P CB -0.188 31.335 31.700 -0.295 0.000 0.999 185 Y N -0.304 119.789 120.300 -0.345 0.000 2.593 185 Y HA 0.347 4.898 4.550 0.001 0.000 0.331 185 Y C 0.657 176.288 175.900 -0.449 0.000 0.986 185 Y CA -0.611 56.868 58.100 -1.035 0.000 1.262 185 Y CB 0.190 37.892 38.460 -1.263 0.000 1.098 185 Y HN -0.218 nan 8.280 nan 0.000 0.506 186 F N 0.172 120.248 119.950 0.210 0.000 2.899 186 F HA 0.286 4.813 4.527 0.001 0.000 0.337 186 F C -0.723 174.798 175.800 -0.465 0.000 1.129 186 F CA -0.701 57.211 58.000 -0.147 0.000 1.128 186 F CB 0.471 39.317 39.000 -0.257 0.000 1.154 186 F HN 0.300 nan 8.300 nan 0.000 0.531 187 Y N 2.280 122.662 120.300 0.136 0.000 2.535 187 Y HA 0.331 4.882 4.550 0.001 0.000 0.351 187 Y C -2.582 173.498 175.900 0.299 0.000 1.050 187 Y CA -3.044 55.040 58.100 -0.028 0.000 1.168 187 Y CB 0.372 38.674 38.460 -0.263 0.000 1.116 187 Y HN -0.172 nan 8.280 nan 0.000 0.654 188 P HA 0.045 nan 4.420 nan 0.000 0.272 188 P C 0.734 178.332 177.300 0.496 0.000 1.223 188 P CA 0.125 63.453 63.100 0.381 0.000 0.784 188 P CB 1.798 33.635 31.700 0.229 0.000 0.923 189 T N -0.372 114.458 114.554 0.459 0.000 2.653 189 T HA -0.212 4.139 4.350 0.001 0.000 0.268 189 T C 0.777 175.615 174.700 0.231 0.000 1.035 189 T CA 1.771 64.117 62.100 0.410 0.000 1.154 189 T CB -0.446 68.634 68.868 0.353 0.000 0.862 189 T HN 0.504 nan 8.240 nan 0.000 0.441 190 E N 2.484 122.776 120.200 0.153 0.000 2.115 190 E HA 0.184 4.535 4.350 0.001 0.000 0.282 190 E C -1.949 174.632 176.600 -0.032 0.000 0.987 190 E CA -2.624 53.792 56.400 0.027 0.000 0.797 190 E CB 1.445 31.153 29.700 0.013 0.000 1.086 190 E HN 0.095 nan 8.360 nan 0.000 0.397 191 P HA 0.098 nan 4.420 nan 0.000 0.275 191 P C 0.340 177.415 177.300 -0.375 0.000 1.310 191 P CA -0.020 62.825 63.100 -0.425 0.000 0.904 191 P CB 0.048 31.256 31.700 -0.820 0.000 1.381 192 W N 1.684 122.982 121.300 -0.003 0.000 2.387 192 W HA 0.005 4.666 4.660 0.000 0.000 0.272 192 W C 1.980 178.577 176.519 0.132 0.000 1.224 192 W CA 0.892 58.337 57.345 0.166 0.000 1.210 192 W CB -0.403 29.249 29.460 0.321 0.000 1.125 192 W HN -0.021 nan 8.180 nan 0.000 0.572 193 K N -1.084 119.453 120.400 0.229 0.000 2.402 193 K HA 0.103 4.424 4.320 0.001 0.000 0.204 193 K C 1.611 178.257 176.600 0.078 0.000 1.056 193 K CA 1.081 57.443 56.287 0.124 0.000 1.069 193 K CB 0.519 33.041 32.500 0.037 0.000 0.888 193 K HN 0.118 nan 8.250 nan 0.000 0.546 194 T N -2.803 111.781 114.554 0.051 0.000 2.999 194 T HA 0.067 4.417 4.350 0.001 0.000 0.247 194 T C 0.599 175.302 174.700 0.006 0.000 1.012 194 T CA -0.194 61.919 62.100 0.021 0.000 1.048 194 T CB -0.011 68.860 68.868 0.004 0.000 1.020 194 T HN -0.051 nan 8.240 nan 0.000 0.478 195 N N 2.280 120.969 118.700 -0.017 0.000 2.419 195 N HA 0.224 4.964 4.740 0.001 0.000 0.264 195 N C -2.114 173.439 175.510 0.071 0.000 1.031 195 N CA -1.906 51.150 53.050 0.010 0.000 0.951 195 N CB 2.054 40.529 38.487 -0.020 0.000 1.101 195 N HN -0.105 nan 8.380 nan 0.000 0.488 196 P HA -0.203 nan 4.420 nan 0.000 0.217 196 P C 0.576 177.909 177.300 0.056 0.000 1.158 196 P CA 1.557 64.687 63.100 0.051 0.000 0.887 196 P CB 0.267 31.984 31.700 0.029 0.000 0.792 197 E N -1.849 118.368 120.200 0.029 0.000 2.110 197 E HA -0.222 4.129 4.350 0.001 0.000 0.193 197 E C 1.973 178.534 176.600 -0.066 0.000 0.988 197 E CA 1.175 57.551 56.400 -0.039 0.000 0.804 197 E CB -0.542 29.081 29.700 -0.129 0.000 0.745 197 E HN 0.493 nan 8.360 nan 0.000 0.458 198 H N -0.256 118.774 119.070 -0.067 0.000 2.363 198 H HA -0.054 4.503 4.556 0.001 0.000 0.301 198 H C 2.179 177.648 175.328 0.235 0.000 1.074 198 H CA 1.067 57.080 56.048 -0.059 0.000 1.354 198 H CB -0.110 29.365 29.762 -0.478 0.000 1.397 198 H HN -0.062 nan 8.280 nan 0.000 0.516 199 V N 0.709 120.783 119.914 0.267 0.000 2.343 199 V HA -0.278 3.843 4.120 0.001 0.000 0.247 199 V C 2.549 178.754 176.094 0.184 0.000 1.051 199 V CA 1.752 64.189 62.300 0.229 0.000 1.036 199 V CB -0.990 30.917 31.823 0.140 0.000 0.654 199 V HN 0.585 nan 8.190 nan 0.000 0.451 200 A N -0.516 122.390 122.820 0.143 0.000 1.930 200 A HA -0.283 4.037 4.320 0.001 0.000 0.217 200 A C 2.098 179.761 177.584 0.132 0.000 1.175 200 A CA 2.176 54.276 52.037 0.106 0.000 0.627 200 A CB -0.815 18.229 19.000 0.073 0.000 0.815 200 A HN 0.761 nan 8.150 nan 0.000 0.443 201 H N -0.153 118.981 119.070 0.107 0.000 2.321 201 H HA -0.093 4.463 4.556 0.001 0.000 0.300 201 H C 1.784 177.194 175.328 0.138 0.000 1.087 201 H CA 2.161 58.295 56.048 0.144 0.000 1.319 201 H CB -0.278 29.620 29.762 0.226 0.000 1.379 201 H HN 0.114 nan 8.280 nan 0.000 0.501 202 V N 0.641 120.642 119.914 0.146 0.000 2.343 202 V HA -0.231 3.889 4.120 0.001 0.000 0.247 202 V C 2.766 178.779 176.094 -0.136 0.000 1.051 202 V CA 2.567 64.824 62.300 -0.072 0.000 1.036 202 V CB -1.246 30.670 31.823 0.156 0.000 0.654 202 V HN 0.767 nan 8.190 nan 0.000 0.451 203 K N 0.244 120.627 120.400 -0.028 0.000 2.280 203 K HA -0.170 4.151 4.320 0.001 0.000 0.202 203 K C 2.124 178.688 176.600 -0.061 0.000 1.047 203 K CA 1.884 58.151 56.287 -0.032 0.000 0.942 203 K CB -0.455 32.050 32.500 0.009 0.000 0.739 203 K HN 0.604 nan 8.250 nan 0.000 0.457 204 K N 0.305 120.653 120.400 -0.087 0.000 2.067 204 K HA -0.042 4.279 4.320 0.001 0.000 0.203 204 K C 2.018 178.550 176.600 -0.114 0.000 1.048 204 K CA 1.254 57.493 56.287 -0.080 0.000 0.954 204 K CB 0.063 32.535 32.500 -0.046 0.000 0.737 204 K HN 0.255 nan 8.250 nan 0.000 0.444 205 V N -0.377 119.401 119.914 -0.225 0.000 3.541 205 V HA 0.087 4.207 4.120 0.001 0.000 0.267 205 V C 0.573 176.605 176.094 -0.103 0.000 1.213 205 V CA 0.489 62.695 62.300 -0.157 0.000 1.149 205 V CB -0.586 31.133 31.823 -0.175 0.000 0.822 205 V HN 0.332 nan 8.190 nan 0.000 0.462 206 T N -3.240 111.212 114.554 -0.170 0.000 2.888 206 T HA 0.807 5.158 4.350 0.001 0.000 0.284 206 T C 1.000 175.667 174.700 -0.055 0.000 1.017 206 T CA 0.006 62.052 62.100 -0.091 0.000 1.022 206 T CB 1.946 70.723 68.868 -0.153 0.000 1.013 206 T HN 0.370 nan 8.240 nan 0.000 0.465 207 A N 1.837 124.643 122.820 -0.023 0.000 1.930 207 A HA 0.154 4.475 4.320 0.001 0.000 0.217 207 A C 2.067 179.638 177.584 -0.021 0.000 1.175 207 A CA 0.849 52.873 52.037 -0.023 0.000 0.627 207 A CB -0.854 18.138 19.000 -0.015 0.000 0.815 207 A HN 0.844 nan 8.150 nan 0.000 0.443 208 L N -0.769 120.443 121.223 -0.018 0.000 2.552 208 L HA -0.046 4.294 4.340 0.001 0.000 0.227 208 L C 0.253 177.111 176.870 -0.019 0.000 1.146 208 L CA 0.295 55.127 54.840 -0.014 0.000 0.858 208 L CB -0.413 41.642 42.059 -0.007 0.000 0.969 208 L HN 0.509 nan 8.230 nan 0.000 0.451 209 Q N 0.879 120.659 119.800 -0.034 0.000 2.451 209 Q HA -0.227 4.114 4.340 0.001 0.000 0.305 209 Q C -0.186 175.802 176.000 -0.019 0.000 1.345 209 Q CA 0.618 56.401 55.803 -0.035 0.000 0.854 209 Q CB -1.540 27.187 28.738 -0.019 0.000 1.162 209 Q HN 0.717 nan 8.270 nan 0.000 0.440 210 R N -2.072 118.412 120.500 -0.027 0.000 2.774 210 R HA 0.623 4.964 4.340 0.001 0.000 0.279 210 R C -1.391 174.904 176.300 -0.008 0.000 1.022 210 R CA -1.206 54.893 56.100 -0.002 0.000 0.855 210 R CB 0.675 30.978 30.300 0.005 0.000 1.279 210 R HN 0.024 nan 8.270 nan 0.000 0.485 211 L N 1.038 122.270 121.223 0.016 0.000 2.436 211 L HA 0.463 4.803 4.340 0.001 0.000 0.265 211 L C 1.064 177.952 176.870 0.030 0.000 1.168 211 L CA -0.135 54.715 54.840 0.018 0.000 0.815 211 L CB 0.931 43.014 42.059 0.039 0.000 1.109 211 L HN 0.887 nan 8.230 nan 0.000 0.462 212 G N 0.165 108.987 108.800 0.037 0.000 2.539 212 G HA2 0.444 4.405 3.960 0.001 0.000 0.258 212 G HA3 0.444 4.405 3.960 0.001 0.000 0.258 212 G C -0.157 174.799 174.900 0.093 0.000 1.202 212 G CA -0.258 44.871 45.100 0.048 0.000 0.851 212 G HN 0.626 nan 8.290 nan 0.000 0.556 213 T N -1.150 113.451 114.554 0.079 0.000 2.943 213 T HA 0.323 4.673 4.350 0.001 0.000 0.284 213 T C 0.976 175.718 174.700 0.070 0.000 1.015 213 T CA -0.711 61.457 62.100 0.113 0.000 1.042 213 T CB 1.950 70.872 68.868 0.091 0.000 1.055 213 T HN 0.338 nan 8.240 nan 0.000 0.500 214 Q N 0.785 120.626 119.800 0.068 0.000 2.170 214 Q HA -0.083 4.258 4.340 0.001 0.000 0.203 214 Q C 2.802 178.804 176.000 0.004 0.000 0.976 214 Q CA 2.184 57.998 55.803 0.018 0.000 0.858 214 Q CB -0.849 27.889 28.738 0.001 0.000 0.907 214 Q HN 0.951 nan 8.270 nan 0.000 0.433 215 K N 1.478 121.890 120.400 0.019 0.000 2.026 215 K HA -0.200 4.121 4.320 0.001 0.000 0.208 215 K C 1.794 178.386 176.600 -0.014 0.000 1.048 215 K CA 1.700 57.990 56.287 0.005 0.000 0.929 215 K CB -0.736 31.774 32.500 0.016 0.000 0.713 215 K HN 0.436 nan 8.250 nan 0.000 0.439 216 E N 0.211 120.404 120.200 -0.012 0.000 2.051 216 E HA -0.117 4.233 4.350 0.001 0.000 0.192 216 E C 2.123 178.688 176.600 -0.058 0.000 0.991 216 E CA 1.025 57.405 56.400 -0.034 0.000 0.799 216 E CB -0.133 29.554 29.700 -0.022 0.000 0.748 216 E HN 0.348 nan 8.360 nan 0.000 0.449 217 L N 0.941 122.133 121.223 -0.053 0.000 2.012 217 L HA -0.116 4.224 4.340 0.001 0.000 0.210 217 L C 2.238 179.057 176.870 -0.086 0.000 1.073 217 L CA 2.347 57.138 54.840 -0.083 0.000 0.748 217 L CB -1.401 40.607 42.059 -0.086 0.000 0.891 217 L HN 0.193 nan 8.230 nan 0.000 0.431 218 G N -0.473 108.292 108.800 -0.059 0.000 2.440 218 G HA2 -0.270 3.691 3.960 0.001 0.000 0.218 218 G HA3 -0.270 3.691 3.960 0.001 0.000 0.218 218 G C 1.392 176.264 174.900 -0.047 0.000 1.154 218 G CA 0.477 45.549 45.100 -0.047 0.000 0.767 218 G HN 0.424 nan 8.290 nan 0.000 0.552 219 E N 0.010 120.181 120.200 -0.049 0.000 2.085 219 E HA -0.120 4.230 4.350 0.001 0.000 0.194 219 E C 2.494 179.059 176.600 -0.057 0.000 0.994 219 E CA 0.756 57.128 56.400 -0.046 0.000 0.801 219 E CB -0.425 29.236 29.700 -0.065 0.000 0.743 219 E HN 0.394 nan 8.360 nan 0.000 0.453 220 L N 0.617 121.770 121.223 -0.116 0.000 2.027 220 L HA -0.130 4.211 4.340 0.001 0.000 0.206 220 L C 2.351 179.117 176.870 -0.173 0.000 1.074 220 L CA 1.286 56.016 54.840 -0.183 0.000 0.745 220 L CB -0.626 41.255 42.059 -0.296 0.000 0.898 220 L HN -0.107 nan 8.230 nan 0.000 0.433 221 V N 0.199 120.021 119.914 -0.154 0.000 2.287 221 V HA -0.318 3.802 4.120 0.001 0.000 0.248 221 V C 2.809 178.839 176.094 -0.106 0.000 1.053 221 V CA 1.758 63.975 62.300 -0.138 0.000 1.027 221 V CB -1.393 30.375 31.823 -0.092 0.000 0.646 221 V HN 0.617 nan 8.190 nan 0.000 0.447 222 A N -0.609 122.184 122.820 -0.045 0.000 1.902 222 A HA -0.237 4.083 4.320 0.001 0.000 0.217 222 A C 2.112 179.691 177.584 -0.009 0.000 1.181 222 A CA 2.006 54.042 52.037 -0.001 0.000 0.623 222 A CB -0.719 18.304 19.000 0.039 0.000 0.818 222 A HN 0.528 nan 8.150 nan 0.000 0.443 223 F N 0.766 120.627 119.950 -0.149 0.000 2.095 223 F HA -0.154 4.374 4.527 0.001 0.000 0.298 223 F C 1.890 177.564 175.800 -0.211 0.000 1.104 223 F CA 1.805 59.709 58.000 -0.159 0.000 1.232 223 F CB -0.325 38.568 39.000 -0.178 0.000 0.987 223 F HN 0.141 nan 8.300 nan 0.000 0.475 224 L N -0.207 120.812 121.223 -0.339 0.000 2.093 224 L HA -0.136 4.204 4.340 0.001 0.000 0.208 224 L C 2.662 179.260 176.870 -0.454 0.000 1.085 224 L CA 1.096 55.616 54.840 -0.534 0.000 0.755 224 L CB -1.171 40.466 42.059 -0.704 0.000 0.904 224 L HN 0.240 nan 8.230 nan 0.000 0.435 225 A N -0.143 122.444 122.820 -0.389 0.000 2.119 225 A HA -0.110 4.211 4.320 0.001 0.000 0.216 225 A C 2.454 179.716 177.584 -0.536 0.000 1.152 225 A CA 1.219 52.946 52.037 -0.518 0.000 0.708 225 A CB -0.408 18.404 19.000 -0.314 0.000 0.805 225 A HN 0.491 nan 8.150 nan 0.000 0.460 226 S N -1.379 114.116 115.700 -0.341 0.000 2.453 226 S HA 0.264 4.734 4.470 0.001 0.000 0.231 226 S C 1.560 176.043 174.600 -0.195 0.000 1.005 226 S CA 1.266 59.354 58.200 -0.187 0.000 0.949 226 S CB -0.540 62.569 63.200 -0.151 0.000 0.774 226 S HN 1.887 nan 8.310 nan 0.000 0.510 227 G N 0.211 108.839 108.800 -0.286 0.000 2.141 227 G HA2 -0.260 3.701 3.960 0.001 0.000 0.242 227 G HA3 -0.260 3.701 3.960 0.001 0.000 0.242 227 G C 0.791 175.643 174.900 -0.079 0.000 0.982 227 G CA 0.437 45.518 45.100 -0.031 0.000 0.662 227 G HN 0.575 nan 8.290 nan 0.000 0.527 228 S N -1.553 113.993 115.700 -0.257 0.000 2.461 228 S HA 0.167 4.638 4.470 0.001 0.000 0.228 228 S C 1.182 175.654 174.600 -0.212 0.000 1.005 228 S CA 1.063 59.115 58.200 -0.247 0.000 0.942 228 S CB 0.386 63.374 63.200 -0.355 0.000 0.776 228 S HN 1.074 nan 8.310 nan 0.000 0.514 229 C N 2.273 121.405 119.300 -0.279 0.000 3.327 229 C HA 0.332 4.792 4.460 0.001 0.000 0.192 229 C C 0.604 175.675 174.990 0.135 0.000 1.603 229 C CA -0.906 58.082 59.018 -0.049 0.000 1.222 229 C CB -1.131 26.593 27.740 -0.026 0.000 1.981 229 C HN 0.309 nan 8.230 nan 0.000 0.563 230 D N 0.050 120.572 120.400 0.204 0.000 2.263 230 D HA -0.127 4.514 4.640 0.001 0.000 0.208 230 D C 1.277 177.767 176.300 0.317 0.000 0.971 230 D CA 1.227 55.417 54.000 0.318 0.000 0.867 230 D CB -0.096 40.835 40.800 0.220 0.000 0.929 230 D HN 0.772 nan 8.370 nan 0.000 0.492 231 Y N 0.497 120.876 120.300 0.131 0.000 2.716 231 Y HA -0.040 4.511 4.550 0.001 0.000 0.302 231 Y C 1.771 177.753 175.900 0.136 0.000 1.160 231 Y CA 0.268 58.427 58.100 0.099 0.000 1.362 231 Y CB 0.044 38.546 38.460 0.070 0.000 0.988 231 Y HN -0.041 nan 8.280 nan 0.000 0.546 232 L N -0.441 120.967 121.223 0.308 0.000 2.612 232 L HA 0.004 4.345 4.340 0.001 0.000 0.230 232 L C 1.181 178.261 176.870 0.351 0.000 1.140 232 L CA -0.085 54.943 54.840 0.312 0.000 0.896 232 L CB -0.301 42.014 42.059 0.427 0.000 1.065 232 L HN -0.031 nan 8.230 nan 0.000 0.447 233 T N -0.352 114.286 114.554 0.139 0.000 2.923 233 T HA 0.172 4.523 4.350 0.001 0.000 0.304 233 T C 1.306 175.878 174.700 -0.213 0.000 1.044 233 T CA 1.329 63.272 62.100 -0.263 0.000 1.141 233 T CB 0.502 69.167 68.868 -0.338 0.000 1.023 233 T HN 0.677 nan 8.240 nan 0.000 0.533 234 G N 3.149 111.783 108.800 -0.276 0.000 2.217 234 G HA2 -0.246 3.715 3.960 0.001 0.000 0.246 234 G HA3 -0.246 3.715 3.960 0.001 0.000 0.246 234 G C 0.090 174.903 174.900 -0.146 0.000 0.990 234 G CA 0.451 45.434 45.100 -0.195 0.000 0.627 234 G HN 0.982 nan 8.290 nan 0.000 0.522 235 Q N 0.641 120.380 119.800 -0.101 0.000 2.364 235 Q HA 0.528 4.869 4.340 0.001 0.000 0.267 235 Q C 0.018 175.796 176.000 -0.369 0.000 0.999 235 Q CA 0.033 55.646 55.803 -0.317 0.000 0.886 235 Q CB 1.222 29.587 28.738 -0.622 0.000 1.243 235 Q HN 0.415 nan 8.270 nan 0.000 0.415 236 V N 5.992 125.596 119.914 -0.517 0.000 2.357 236 V HA 0.376 4.497 4.120 0.001 0.000 0.284 236 V C -0.811 174.755 176.094 -0.880 0.000 1.018 236 V CA -0.481 61.478 62.300 -0.569 0.000 0.841 236 V CB 0.418 31.866 31.823 -0.625 0.000 0.991 236 V HN 0.660 nan 8.190 nan 0.000 0.437 237 F N 3.364 123.007 119.950 -0.511 0.000 2.408 237 F HA 0.432 4.960 4.527 0.001 0.000 0.344 237 F C 0.022 175.565 175.800 -0.428 0.000 1.112 237 F CA -0.441 57.314 58.000 -0.409 0.000 1.096 237 F CB 1.078 39.964 39.000 -0.190 0.000 1.129 237 F HN 0.461 nan 8.300 nan 0.000 0.486 238 W N 5.931 127.302 121.300 0.118 0.000 2.316 238 W HA 0.421 5.082 4.660 0.001 0.000 0.339 238 W C -0.356 176.188 176.519 0.042 0.000 1.002 238 W CA -0.528 56.833 57.345 0.027 0.000 1.465 238 W CB 0.650 30.014 29.460 -0.160 0.000 1.300 238 W HN 0.289 nan 8.180 nan 0.000 0.378 239 L N 4.212 125.585 121.223 0.251 0.000 2.466 239 L HA 0.335 4.675 4.340 0.001 0.000 0.248 239 L C 0.743 177.697 176.870 0.141 0.000 1.240 239 L CA 0.105 55.030 54.840 0.141 0.000 1.180 239 L CB 0.018 42.118 42.059 0.069 0.000 1.413 239 L HN 0.658 nan 8.230 nan 0.000 0.406 240 A N 1.440 124.356 122.820 0.159 0.000 2.624 240 A HA 0.413 4.733 4.320 0.001 0.000 0.287 240 A C 1.257 178.924 177.584 0.138 0.000 1.087 240 A CA 0.292 52.420 52.037 0.153 0.000 0.964 240 A CB 0.267 19.409 19.000 0.237 0.000 1.231 240 A HN 0.711 nan 8.150 nan 0.000 0.551 241 G N -0.695 108.157 108.800 0.087 0.000 2.321 241 G HA2 0.100 4.061 3.960 0.001 0.000 0.287 241 G HA3 0.100 4.061 3.960 0.001 0.000 0.287 241 G C 1.553 176.483 174.900 0.050 0.000 1.018 241 G CA 1.230 46.362 45.100 0.052 0.000 0.855 241 G HN 2.212 nan 8.290 nan 0.000 0.507 242 G N -1.874 106.963 108.800 0.062 0.000 2.176 242 G HA2 -0.020 3.941 3.960 0.001 0.000 0.232 242 G HA3 -0.020 3.941 3.960 0.001 0.000 0.232 242 G C 0.489 175.415 174.900 0.043 0.000 0.986 242 G CA 0.310 45.426 45.100 0.027 0.000 0.643 242 G HN 2.018 nan 8.290 nan 0.000 0.522 243 F N 4.038 123.954 119.950 -0.056 0.000 2.553 243 F HA 0.582 5.110 4.527 0.001 0.000 0.356 243 F C -1.446 174.332 175.800 -0.037 0.000 1.142 243 F CA -1.472 56.507 58.000 -0.035 0.000 1.322 243 F CB 0.671 39.690 39.000 0.032 0.000 1.126 243 F HN 0.084 nan 8.300 nan 0.000 0.599 244 P HA 0.238 nan 4.420 nan 0.000 0.290 244 P C -1.218 175.908 177.300 -0.290 0.000 1.275 244 P CA -0.638 61.932 63.100 -0.884 0.000 0.841 244 P CB 1.558 32.569 31.700 -1.148 0.000 1.042 245 M N 2.686 122.200 119.600 -0.144 0.000 2.144 245 M HA 0.286 4.767 4.480 0.001 0.000 0.356 245 M C -0.033 176.227 176.300 -0.067 0.000 1.217 245 M CA -0.681 54.570 55.300 -0.082 0.000 1.087 245 M CB 0.155 32.724 32.600 -0.052 0.000 1.609 245 M HN 0.238 nan 8.290 nan 0.000 0.467 246 I N 2.105 122.637 120.570 -0.063 0.000 2.365 246 I HA 0.124 4.294 4.170 0.001 0.000 0.291 246 I C 0.693 176.799 176.117 -0.018 0.000 1.004 246 I CA -0.417 60.859 61.300 -0.040 0.000 1.311 246 I CB 0.669 38.639 38.000 -0.050 0.000 1.401 246 I HN 0.577 nan 8.210 nan 0.000 0.491 247 E N 6.178 126.386 120.200 0.014 0.000 2.558 247 E HA 0.022 4.373 4.350 0.001 0.000 0.255 247 E C -0.295 176.328 176.600 0.039 0.000 0.968 247 E CA 0.279 56.701 56.400 0.035 0.000 0.939 247 E CB 0.488 30.225 29.700 0.062 0.000 0.921 247 E HN 0.371 nan 8.360 nan 0.000 0.477 248 R N 3.294 123.813 120.500 0.031 0.000 2.553 248 R HA 0.259 4.600 4.340 0.001 0.000 0.263 248 R C -0.210 176.196 176.300 0.177 0.000 1.066 248 R CA -0.911 55.200 56.100 0.018 0.000 1.135 248 R CB 0.375 30.645 30.300 -0.051 0.000 1.148 248 R HN 0.548 nan 8.270 nan 0.000 0.558 249 W N 1.128 122.429 121.300 0.001 0.000 2.226 249 W HA 0.074 4.735 4.660 0.001 0.000 0.352 249 W C -1.832 174.689 176.519 0.003 0.000 1.277 249 W CA -1.652 55.694 57.345 0.002 0.000 1.305 249 W CB -1.087 28.373 29.460 0.001 0.000 1.193 249 W HN 0.314 nan 8.180 nan 0.000 0.596 250 P HA 0.197 nan 4.420 nan 0.000 0.265 250 P C 0.784 178.153 177.300 0.115 0.000 1.193 250 P CA 2.008 65.174 63.100 0.110 0.000 0.765 250 P CB 0.433 32.159 31.700 0.044 0.000 0.823 251 G N 1.972 110.822 108.800 0.083 0.000 2.254 251 G HA2 -0.226 3.734 3.960 0.001 0.000 0.225 251 G HA3 -0.226 3.734 3.960 0.001 0.000 0.225 251 G C 0.103 175.045 174.900 0.070 0.000 1.003 251 G CA -0.329 44.814 45.100 0.071 0.000 0.622 251 G HN 0.467 nan 8.290 nan 0.000 0.507 252 M N 3.032 122.682 119.600 0.085 0.000 2.144 252 M HA 0.397 4.878 4.480 0.001 0.000 0.356 252 M C -1.168 175.154 176.300 0.037 0.000 1.217 252 M CA -1.487 53.846 55.300 0.055 0.000 1.087 252 M CB 0.680 33.310 32.600 0.049 0.000 1.609 252 M HN 0.182 nan 8.290 nan 0.000 0.467 253 P HA 0.000 nan 4.420 nan 0.000 0.216 253 P CA 0.000 63.110 63.100 0.017 0.000 0.800 253 P CB 0.000 31.707 31.700 0.011 0.000 0.726