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 1equ_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARTVVLITGC SSGIGLHLAV RLASDPSQSF KVYATLRDLK TQGRLWEAAR DATA SEQUENCE ALACPPGSLE TLQLDVRDSK SVAAARERVT EGRVDVLVCN AGLGLLGPLE DATA SEQUENCE ALGEDAVASV LDVNVVGTVR MLQAFLPDMK RRGSGRVLVT GSVGGLMGLP DATA SEQUENCE FNDVYCASKF ALEGLCESLA VLLLPFGVHL SLIECGPVHT AFMEKVLGSP DATA SEQUENCE EEVLDRTDIH TFHRFYQYLA HSKQVFREAA QNPEEVAEVF LTALRAPKPT DATA SEQUENCE LRYFTTERFL PLLRMRLDDP SGSNYVTAMH REVF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 R N -0.547 119.948 120.500 -0.008 0.000 3.217 2 R HA 0.604 4.951 4.340 0.013 0.000 0.261 2 R C -0.970 175.314 176.300 -0.027 0.000 1.028 2 R CA -0.644 55.432 56.100 -0.041 0.000 0.895 2 R CB -0.091 30.160 30.300 -0.082 0.000 1.487 2 R HN 0.514 nan 8.270 nan 0.000 0.419 3 T N 2.003 116.505 114.554 -0.086 0.000 2.736 3 T HA 0.179 4.536 4.350 0.013 0.000 0.275 3 T C 0.144 174.902 174.700 0.097 0.000 0.962 3 T CA -0.026 62.066 62.100 -0.014 0.000 1.214 3 T CB -0.101 68.686 68.868 -0.134 0.000 0.904 3 T HN 0.211 nan 8.240 nan 0.000 0.529 4 V N 5.113 125.105 119.914 0.129 0.000 2.509 4 V HA 0.398 4.525 4.120 0.013 0.000 0.284 4 V C 0.283 176.495 176.094 0.197 0.000 1.047 4 V CA -0.547 61.852 62.300 0.165 0.000 0.952 4 V CB 1.557 33.506 31.823 0.209 0.000 0.988 4 V HN 0.614 nan 8.190 nan 0.000 0.469 5 V N 5.963 125.988 119.914 0.184 0.000 2.638 5 V HA 0.497 4.625 4.120 0.013 0.000 0.306 5 V C -0.568 175.614 176.094 0.147 0.000 1.052 5 V CA -0.557 61.819 62.300 0.128 0.000 0.885 5 V CB 1.921 33.772 31.823 0.046 0.000 0.999 5 V HN 0.714 nan 8.190 nan 0.000 0.424 6 L N 6.175 127.436 121.223 0.064 0.000 2.345 6 L HA 0.661 5.009 4.340 0.013 0.000 0.274 6 L C -0.941 175.869 176.870 -0.101 0.000 0.999 6 L CA -0.126 54.721 54.840 0.012 0.000 0.849 6 L CB 0.860 42.851 42.059 -0.113 0.000 1.220 6 L HN 0.572 nan 8.230 nan 0.000 0.422 7 I N 3.677 124.199 120.570 -0.081 0.000 2.377 7 I HA 0.392 4.569 4.170 0.013 0.000 0.293 7 I C -0.023 176.024 176.117 -0.117 0.000 0.987 7 I CA -0.433 60.791 61.300 -0.127 0.000 1.185 7 I CB 1.933 39.837 38.000 -0.159 0.000 1.341 7 I HN 0.479 nan 8.210 nan 0.000 0.455 8 T N 3.321 117.803 114.554 -0.120 0.000 2.867 8 T HA 0.452 4.810 4.350 0.013 0.000 0.282 8 T C 0.780 175.430 174.700 -0.083 0.000 1.000 8 T CA -0.107 61.936 62.100 -0.095 0.000 1.042 8 T CB 1.506 70.320 68.868 -0.090 0.000 0.973 8 T HN 1.046 nan 8.240 nan 0.000 0.465 9 G N 0.810 109.569 108.800 -0.067 0.000 2.295 9 G HA2 -0.268 3.700 3.960 0.013 0.000 0.287 9 G HA3 -0.268 3.700 3.960 0.013 0.000 0.287 9 G C 0.787 175.642 174.900 -0.075 0.000 1.055 9 G CA 0.015 45.080 45.100 -0.060 0.000 0.922 9 G HN 0.909 nan 8.290 nan 0.000 0.503 10 C N 0.504 119.746 119.300 -0.098 0.000 2.539 10 C HA 0.155 4.623 4.460 0.013 0.000 0.271 10 C C 2.786 177.703 174.990 -0.121 0.000 1.412 10 C CA 0.722 59.665 59.018 -0.125 0.000 1.729 10 C CB -1.213 26.431 27.740 -0.161 0.000 1.739 10 C HN 0.709 nan 8.230 nan 0.000 0.570 11 S N 1.631 117.277 115.700 -0.091 0.000 2.407 11 S HA -0.102 4.375 4.470 0.013 0.000 0.235 11 S C 0.897 175.459 174.600 -0.063 0.000 1.036 11 S CA 1.511 59.664 58.200 -0.077 0.000 1.013 11 S CB -0.275 62.896 63.200 -0.048 0.000 0.820 11 S HN 0.874 nan 8.310 nan 0.000 0.476 12 S N -1.900 113.775 115.700 -0.042 0.000 2.615 12 S HA 0.629 5.106 4.470 0.013 0.000 0.268 12 S C 0.118 174.745 174.600 0.046 0.000 1.146 12 S CA -0.627 57.572 58.200 -0.001 0.000 0.818 12 S CB 0.897 64.106 63.200 0.016 0.000 1.111 12 S HN 1.113 nan 8.310 nan 0.000 0.465 13 G N 1.310 110.184 108.800 0.123 0.000 2.566 13 G HA2 -0.274 3.694 3.960 0.013 0.000 0.280 13 G HA3 -0.274 3.694 3.960 0.013 0.000 0.280 13 G C 0.682 175.693 174.900 0.185 0.000 1.225 13 G CA 0.366 45.561 45.100 0.158 0.000 0.966 13 G HN 1.427 nan 8.290 nan 0.000 0.560 14 I N 1.303 121.925 120.570 0.087 0.000 2.143 14 I HA -0.238 3.940 4.170 0.013 0.000 0.245 14 I C 3.116 179.194 176.117 -0.064 0.000 1.068 14 I CA 2.405 63.721 61.300 0.028 0.000 1.326 14 I CB -0.852 37.175 38.000 0.045 0.000 1.028 14 I HN 0.710 nan 8.210 nan 0.000 0.412 15 G N 0.811 109.567 108.800 -0.073 0.000 2.442 15 G HA2 -0.246 3.722 3.960 0.013 0.000 0.219 15 G HA3 -0.246 3.722 3.960 0.013 0.000 0.219 15 G C 1.744 176.554 174.900 -0.150 0.000 1.141 15 G CA 0.984 45.999 45.100 -0.142 0.000 0.763 15 G HN 0.465 nan 8.290 nan 0.000 0.554 16 L N -1.715 119.448 121.223 -0.101 0.000 2.270 16 L HA 0.204 4.551 4.340 0.013 0.000 0.210 16 L C 2.502 179.215 176.870 -0.261 0.000 1.104 16 L CA 0.912 55.638 54.840 -0.189 0.000 0.804 16 L CB -0.182 41.760 42.059 -0.196 0.000 0.937 16 L HN 0.184 nan 8.230 nan 0.000 0.450 17 H N -0.706 118.286 119.070 -0.130 0.000 2.403 17 H HA -0.058 4.505 4.556 0.011 0.000 0.298 17 H C 2.047 177.284 175.328 -0.153 0.000 1.059 17 H CA 1.530 57.509 56.048 -0.115 0.000 1.363 17 H CB 0.398 30.114 29.762 -0.077 0.000 1.410 17 H HN 0.327 nan 8.280 nan 0.000 0.528 18 L N 1.192 122.343 121.223 -0.120 0.000 2.109 18 L HA 0.001 4.348 4.340 0.013 0.000 0.207 18 L C 2.558 179.286 176.870 -0.236 0.000 1.086 18 L CA 1.501 56.200 54.840 -0.235 0.000 0.760 18 L CB -0.716 41.065 42.059 -0.463 0.000 0.910 18 L HN 0.115 nan 8.230 nan 0.000 0.437 19 A N -0.462 122.220 122.820 -0.229 0.000 1.851 19 A HA -0.218 4.109 4.320 0.013 0.000 0.216 19 A C 2.275 179.747 177.584 -0.187 0.000 1.195 19 A CA 2.947 54.856 52.037 -0.214 0.000 0.622 19 A CB -1.453 17.412 19.000 -0.226 0.000 0.831 19 A HN 0.491 nan 8.150 nan 0.000 0.444 20 V N -1.709 118.093 119.914 -0.187 0.000 2.667 20 V HA -0.112 4.015 4.120 0.013 0.000 0.252 20 V C 2.350 178.387 176.094 -0.095 0.000 1.065 20 V CA 2.308 64.521 62.300 -0.144 0.000 1.083 20 V CB -1.026 30.696 31.823 -0.167 0.000 0.692 20 V HN 0.547 nan 8.190 nan 0.000 0.468 21 R N 0.224 120.664 120.500 -0.101 0.000 2.115 21 R HA 0.029 4.376 4.340 0.013 0.000 0.230 21 R C 1.816 178.066 176.300 -0.084 0.000 1.111 21 R CA 1.678 57.737 56.100 -0.069 0.000 0.976 21 R CB -0.707 29.556 30.300 -0.062 0.000 0.870 21 R HN 0.463 nan 8.270 nan 0.000 0.445 22 L N 0.152 121.285 121.223 -0.150 0.000 2.049 22 L HA 0.256 4.604 4.340 0.013 0.000 0.203 22 L C 2.374 179.253 176.870 0.014 0.000 1.074 22 L CA 2.017 56.737 54.840 -0.201 0.000 0.749 22 L CB -1.325 40.506 42.059 -0.380 0.000 0.907 22 L HN 0.308 nan 8.230 nan 0.000 0.439 23 A N -0.476 122.334 122.820 -0.017 0.000 1.859 23 A HA -0.216 4.112 4.320 0.013 0.000 0.217 23 A C 2.064 179.676 177.584 0.046 0.000 1.198 23 A CA 2.102 54.153 52.037 0.023 0.000 0.629 23 A CB -1.148 17.839 19.000 -0.022 0.000 0.830 23 A HN 0.510 nan 8.150 nan 0.000 0.446 24 S N 0.035 115.749 115.700 0.023 0.000 2.942 24 S HA 0.178 4.655 4.470 0.013 0.000 0.244 24 S C -0.066 174.562 174.600 0.047 0.000 1.011 24 S CA 0.190 58.409 58.200 0.032 0.000 1.102 24 S CB -0.912 62.299 63.200 0.017 0.000 0.812 24 S HN 0.481 nan 8.310 nan 0.000 0.486 25 D N 1.722 122.172 120.400 0.084 0.000 2.345 25 D HA 0.304 4.952 4.640 0.013 0.000 0.247 25 D C -1.358 174.991 176.300 0.082 0.000 1.108 25 D CA -1.944 52.123 54.000 0.112 0.000 0.894 25 D CB 1.070 42.020 40.800 0.249 0.000 1.203 25 D HN -0.033 nan 8.370 nan 0.000 0.430 26 P HA -0.189 nan 4.420 nan 0.000 0.214 26 P C 0.998 178.316 177.300 0.030 0.000 1.169 26 P CA 1.668 64.793 63.100 0.041 0.000 0.908 26 P CB -0.049 31.674 31.700 0.039 0.000 0.791 27 S N -1.059 114.660 115.700 0.031 0.000 2.584 27 S HA -0.170 4.308 4.470 0.013 0.000 0.240 27 S C 1.108 175.691 174.600 -0.028 0.000 0.975 27 S CA 0.517 58.712 58.200 -0.008 0.000 0.949 27 S CB -1.317 61.863 63.200 -0.033 0.000 0.761 27 S HN 0.240 nan 8.310 nan 0.000 0.536 28 Q N -0.078 119.726 119.800 0.007 0.000 2.397 28 Q HA -0.242 4.106 4.340 0.013 0.000 0.253 28 Q C 1.037 177.007 176.000 -0.050 0.000 1.026 28 Q CA 0.879 56.684 55.803 0.002 0.000 1.066 28 Q CB -2.099 26.638 28.738 -0.003 0.000 1.553 28 Q HN 0.801 nan 8.270 nan 0.000 0.538 29 S N -0.559 115.054 115.700 -0.144 0.000 2.395 29 S HA -0.015 4.463 4.470 0.013 0.000 0.225 29 S C 0.475 174.860 174.600 -0.358 0.000 1.027 29 S CA 0.624 58.631 58.200 -0.322 0.000 0.965 29 S CB 0.029 62.895 63.200 -0.557 0.000 0.812 29 S HN 0.345 nan 8.310 nan 0.000 0.482 30 F N 2.305 122.242 119.950 -0.023 0.000 2.456 30 F HA 0.423 4.954 4.527 0.006 0.000 0.358 30 F C 0.468 176.232 175.800 -0.061 0.000 1.095 30 F CA -0.834 57.145 58.000 -0.034 0.000 1.216 30 F CB 0.443 39.422 39.000 -0.036 0.000 1.125 30 F HN -0.158 nan 8.300 nan 0.000 0.549 31 K N 3.766 124.217 120.400 0.085 0.000 2.300 31 K HA 0.418 4.746 4.320 0.013 0.000 0.264 31 K C -1.295 175.223 176.600 -0.136 0.000 1.083 31 K CA -0.276 55.973 56.287 -0.064 0.000 0.958 31 K CB 0.217 32.651 32.500 -0.110 0.000 1.318 31 K HN 0.443 nan 8.250 nan 0.000 0.448 32 V N 5.079 124.915 119.914 -0.131 0.000 2.649 32 V HA 0.223 4.350 4.120 0.013 0.000 0.292 32 V C -0.369 175.577 176.094 -0.247 0.000 1.055 32 V CA -0.291 61.928 62.300 -0.136 0.000 1.023 32 V CB 0.528 32.291 31.823 -0.099 0.000 0.992 32 V HN 0.604 nan 8.190 nan 0.000 0.480 33 Y N 2.318 122.604 120.300 -0.024 0.000 2.787 33 Y HA 0.575 5.133 4.550 0.013 0.000 0.352 33 Y C 0.570 176.428 175.900 -0.070 0.000 1.027 33 Y CA -0.639 57.448 58.100 -0.022 0.000 1.219 33 Y CB 1.182 39.646 38.460 0.006 0.000 1.110 33 Y HN 0.716 nan 8.280 nan 0.000 0.614 34 A N 2.266 125.099 122.820 0.021 0.000 2.444 34 A HA 0.393 4.721 4.320 0.013 0.000 0.273 34 A C 0.469 178.029 177.584 -0.041 0.000 1.136 34 A CA -0.121 51.870 52.037 -0.076 0.000 0.799 34 A CB -0.217 18.661 19.000 -0.203 0.000 1.081 34 A HN 0.578 nan 8.150 nan 0.000 0.509 35 T N 0.977 115.503 114.554 -0.046 0.000 2.824 35 T HA 0.700 5.058 4.350 0.013 0.000 0.280 35 T C -0.498 174.175 174.700 -0.045 0.000 0.995 35 T CA -0.606 61.475 62.100 -0.031 0.000 1.009 35 T CB 0.792 69.642 68.868 -0.030 0.000 0.955 35 T HN 0.296 nan 8.240 nan 0.000 0.452 36 L N 2.498 123.704 121.223 -0.028 0.000 2.370 36 L HA 0.595 4.942 4.340 0.013 0.000 0.266 36 L C 1.707 178.568 176.870 -0.014 0.000 1.002 36 L CA -0.933 53.890 54.840 -0.028 0.000 0.818 36 L CB 1.843 43.885 42.059 -0.028 0.000 1.325 36 L HN 0.715 nan 8.230 nan 0.000 0.418 37 R N 0.602 121.092 120.500 -0.016 0.000 2.091 37 R HA -0.080 4.268 4.340 0.013 0.000 0.238 37 R C -0.303 175.996 176.300 -0.001 0.000 1.136 37 R CA 1.586 57.681 56.100 -0.009 0.000 0.959 37 R CB 0.213 30.505 30.300 -0.012 0.000 0.856 37 R HN 0.769 nan 8.270 nan 0.000 0.437 38 D N -0.388 120.013 120.400 0.000 0.000 2.602 38 D HA 0.073 4.721 4.640 0.013 0.000 0.245 38 D C 0.974 177.282 176.300 0.013 0.000 1.325 38 D CA -0.231 53.774 54.000 0.009 0.000 0.952 38 D CB 1.449 42.254 40.800 0.008 0.000 1.317 38 D HN 0.064 nan 8.370 nan 0.000 0.577 39 L N 3.411 124.648 121.223 0.024 0.000 2.137 39 L HA -0.258 4.089 4.340 0.013 0.000 0.213 39 L C 2.394 179.293 176.870 0.049 0.000 1.085 39 L CA 1.422 56.285 54.840 0.040 0.000 0.760 39 L CB -0.114 41.979 42.059 0.056 0.000 0.893 39 L HN 0.407 nan 8.230 nan 0.000 0.434 40 K N -0.454 119.971 120.400 0.040 0.000 2.052 40 K HA -0.240 4.088 4.320 0.013 0.000 0.215 40 K C 1.724 178.351 176.600 0.045 0.000 1.053 40 K CA 2.164 58.477 56.287 0.044 0.000 0.934 40 K CB -0.758 31.760 32.500 0.031 0.000 0.717 40 K HN 0.482 nan 8.250 nan 0.000 0.450 41 T N 0.551 115.121 114.554 0.027 0.000 3.139 41 T HA -0.138 4.219 4.350 0.013 0.000 0.267 41 T C 1.558 176.262 174.700 0.007 0.000 1.164 41 T CA 0.980 63.090 62.100 0.016 0.000 1.075 41 T CB -0.386 68.483 68.868 0.002 0.000 0.904 41 T HN 0.452 nan 8.240 nan 0.000 0.540 42 Q N 0.908 120.723 119.800 0.025 0.000 2.515 42 Q HA 0.153 4.501 4.340 0.013 0.000 0.212 42 Q C 2.213 178.246 176.000 0.056 0.000 0.970 42 Q CA 0.674 56.469 55.803 -0.014 0.000 0.941 42 Q CB -0.752 27.998 28.738 0.020 0.000 0.998 42 Q HN 0.495 nan 8.270 nan 0.000 0.518 43 G N 3.397 112.259 108.800 0.104 0.000 2.586 43 G HA2 -0.368 3.600 3.960 0.013 0.000 0.218 43 G HA3 -0.368 3.600 3.960 0.013 0.000 0.218 43 G C 1.613 176.571 174.900 0.097 0.000 1.216 43 G CA 1.251 46.431 45.100 0.133 0.000 0.786 43 G HN 0.517 nan 8.290 nan 0.000 0.583 44 R N 0.546 121.066 120.500 0.033 0.000 2.193 44 R HA 0.102 4.449 4.340 0.013 0.000 0.229 44 R C 2.401 178.671 176.300 -0.051 0.000 1.110 44 R CA 1.029 57.131 56.100 0.003 0.000 0.988 44 R CB -0.817 29.480 30.300 -0.005 0.000 0.871 44 R HN 0.465 nan 8.270 nan 0.000 0.458 45 L N 0.055 121.208 121.223 -0.115 0.000 2.007 45 L HA -0.057 4.291 4.340 0.013 0.000 0.205 45 L C 2.055 178.775 176.870 -0.250 0.000 1.073 45 L CA 1.550 56.230 54.840 -0.267 0.000 0.744 45 L CB -0.325 41.473 42.059 -0.435 0.000 0.898 45 L HN 0.152 nan 8.230 nan 0.000 0.435 46 W N 0.446 121.723 121.300 -0.039 0.000 2.342 46 W HA -0.236 4.431 4.660 0.013 0.000 0.297 46 W C 2.656 179.155 176.519 -0.034 0.000 1.213 46 W CA 0.869 58.195 57.345 -0.033 0.000 1.251 46 W CB -0.084 29.363 29.460 -0.021 0.000 1.136 46 W HN 0.295 nan 8.180 nan 0.000 0.526 47 E N 0.966 121.275 120.200 0.182 0.000 2.049 47 E HA -0.271 4.087 4.350 0.013 0.000 0.198 47 E C 2.186 178.819 176.600 0.056 0.000 1.007 47 E CA 1.926 58.386 56.400 0.100 0.000 0.809 47 E CB -0.464 29.270 29.700 0.058 0.000 0.749 47 E HN 0.210 nan 8.360 nan 0.000 0.450 48 A N 1.205 124.021 122.820 -0.007 0.000 1.933 48 A HA -0.049 4.279 4.320 0.013 0.000 0.218 48 A C 2.432 180.001 177.584 -0.025 0.000 1.175 48 A CA 2.130 54.134 52.037 -0.056 0.000 0.628 48 A CB -0.690 18.206 19.000 -0.174 0.000 0.814 48 A HN 0.407 nan 8.150 nan 0.000 0.444 49 A N -0.091 122.734 122.820 0.008 0.000 1.841 49 A HA -0.184 4.144 4.320 0.013 0.000 0.216 49 A C 2.180 179.835 177.584 0.118 0.000 1.199 49 A CA 1.979 54.062 52.037 0.076 0.000 0.621 49 A CB -0.586 18.553 19.000 0.231 0.000 0.835 49 A HN 0.464 nan 8.150 nan 0.000 0.445 50 R N -0.572 120.024 120.500 0.161 0.000 2.122 50 R HA -0.197 4.150 4.340 0.013 0.000 0.236 50 R C 2.466 178.802 176.300 0.060 0.000 1.129 50 R CA 2.062 58.223 56.100 0.102 0.000 0.925 50 R CB -0.819 29.535 30.300 0.090 0.000 0.850 50 R HN 0.539 nan 8.270 nan 0.000 0.431 51 A N 0.362 123.211 122.820 0.048 0.000 1.915 51 A HA -0.209 4.119 4.320 0.013 0.000 0.220 51 A C 1.942 179.541 177.584 0.025 0.000 1.198 51 A CA 1.586 53.640 52.037 0.030 0.000 0.647 51 A CB -0.694 18.318 19.000 0.021 0.000 0.825 51 A HN 0.262 nan 8.150 nan 0.000 0.456 52 L N -1.812 119.424 121.223 0.022 0.000 2.552 52 L HA 0.159 4.506 4.340 0.013 0.000 0.227 52 L C 1.673 178.559 176.870 0.027 0.000 1.146 52 L CA 1.342 56.193 54.840 0.017 0.000 0.858 52 L CB -1.368 40.692 42.059 0.001 0.000 0.969 52 L HN 0.857 nan 8.230 nan 0.000 0.451 53 A N -1.253 121.589 122.820 0.036 0.000 2.846 53 A HA -0.235 4.092 4.320 0.013 0.000 0.287 53 A C 0.824 178.434 177.584 0.042 0.000 1.469 53 A CA 0.499 52.558 52.037 0.037 0.000 0.757 53 A CB -2.720 16.296 19.000 0.026 0.000 1.033 53 A HN 0.374 nan 8.150 nan 0.000 0.516 54 C N 2.358 121.693 119.300 0.058 0.000 2.662 54 C HA 0.409 4.877 4.460 0.013 0.000 0.402 54 C C -0.433 174.596 174.990 0.065 0.000 1.397 54 C CA -0.250 58.805 59.018 0.062 0.000 1.575 54 C CB -0.842 26.946 27.740 0.079 0.000 2.406 54 C HN 0.713 nan 8.230 nan 0.000 0.609 55 P HA 0.030 nan 4.420 nan 0.000 0.271 55 P C -2.373 174.950 177.300 0.038 0.000 1.212 55 P CA -0.513 62.606 63.100 0.032 0.000 0.788 55 P CB -0.370 31.343 31.700 0.022 0.000 0.865 56 P HA 0.069 nan 4.420 nan 0.000 0.276 56 P C 0.849 178.159 177.300 0.018 0.000 1.235 56 P CA 0.724 63.833 63.100 0.015 0.000 0.772 56 P CB 0.293 31.990 31.700 -0.005 0.000 0.871 57 G N 3.001 111.819 108.800 0.030 0.000 2.199 57 G HA2 -0.297 3.671 3.960 0.013 0.000 0.254 57 G HA3 -0.297 3.671 3.960 0.013 0.000 0.254 57 G C 0.774 175.670 174.900 -0.006 0.000 0.982 57 G CA 0.416 45.526 45.100 0.016 0.000 0.632 57 G HN 0.663 nan 8.290 nan 0.000 0.529 58 S N -0.550 115.156 115.700 0.009 0.000 2.634 58 S HA 0.641 5.119 4.470 0.013 0.000 0.221 58 S C 0.472 175.050 174.600 -0.037 0.000 0.952 58 S CA 0.480 58.671 58.200 -0.015 0.000 0.930 58 S CB 0.712 63.921 63.200 0.016 0.000 0.780 58 S HN 1.395 nan 8.310 nan 0.000 0.498 59 L N 1.545 122.760 121.223 -0.013 0.000 2.849 59 L HA 0.454 4.802 4.340 0.013 0.000 0.256 59 L C -2.193 174.736 176.870 0.098 0.000 0.951 59 L CA 0.067 54.892 54.840 -0.025 0.000 1.003 59 L CB 1.689 43.738 42.059 -0.017 0.000 1.408 59 L HN 0.047 nan 8.230 nan 0.000 0.463 60 E N 2.861 123.080 120.200 0.032 0.000 2.234 60 E HA 0.453 4.811 4.350 0.013 0.000 0.266 60 E C -0.180 176.545 176.600 0.207 0.000 0.877 60 E CA -0.451 56.069 56.400 0.199 0.000 0.758 60 E CB 2.305 32.116 29.700 0.185 0.000 1.170 60 E HN 0.643 nan 8.360 nan 0.000 0.415 61 T N 0.278 114.965 114.554 0.221 0.000 2.856 61 T HA 0.581 4.938 4.350 0.013 0.000 0.292 61 T C 0.064 174.853 174.700 0.149 0.000 0.980 61 T CA -0.646 61.529 62.100 0.125 0.000 1.091 61 T CB 0.498 69.398 68.868 0.054 0.000 0.936 61 T HN 0.094 nan 8.240 nan 0.000 0.503 62 L N 1.695 122.979 121.223 0.103 0.000 2.301 62 L HA 0.568 4.915 4.340 0.013 0.000 0.264 62 L C -0.028 176.866 176.870 0.041 0.000 1.016 62 L CA -0.749 54.135 54.840 0.073 0.000 0.821 62 L CB 1.987 44.072 42.059 0.044 0.000 1.346 62 L HN 0.867 nan 8.230 nan 0.000 0.429 63 Q N 2.085 121.904 119.800 0.033 0.000 2.312 63 Q HA 0.765 5.113 4.340 0.013 0.000 0.263 63 Q C -1.780 174.229 176.000 0.015 0.000 0.995 63 Q CA -0.744 55.072 55.803 0.021 0.000 0.853 63 Q CB 2.019 30.771 28.738 0.024 0.000 1.300 63 Q HN 0.583 nan 8.270 nan 0.000 0.448 64 L N 2.287 123.514 121.223 0.008 0.000 2.787 64 L HA 0.423 4.770 4.340 0.013 0.000 0.260 64 L C -2.345 174.526 176.870 0.002 0.000 0.921 64 L CA -0.632 54.215 54.840 0.010 0.000 0.984 64 L CB 1.954 44.023 42.059 0.016 0.000 1.519 64 L HN 0.621 nan 8.230 nan 0.000 0.452 65 D N 3.749 124.152 120.400 0.005 0.000 2.414 65 D HA 0.251 4.899 4.640 0.013 0.000 0.232 65 D C 1.176 177.478 176.300 0.004 0.000 1.070 65 D CA -0.212 53.788 54.000 0.000 0.000 0.839 65 D CB 2.019 42.819 40.800 0.000 0.000 1.079 65 D HN 0.715 nan 8.370 nan 0.000 0.521 66 V N 1.429 121.343 119.914 0.000 0.000 3.244 66 V HA -0.241 3.887 4.120 0.013 0.000 0.273 66 V C 1.420 177.518 176.094 0.006 0.000 1.180 66 V CA 1.355 63.658 62.300 0.005 0.000 1.182 66 V CB -1.592 30.230 31.823 -0.002 0.000 0.796 66 V HN 0.626 nan 8.190 nan 0.000 0.543 67 R N 0.265 120.768 120.500 0.004 0.000 2.515 67 R HA 0.435 4.783 4.340 0.013 0.000 0.294 67 R C 0.128 176.432 176.300 0.006 0.000 1.021 67 R CA 0.114 56.216 56.100 0.004 0.000 1.081 67 R CB 0.016 30.317 30.300 0.002 0.000 1.263 67 R HN 0.489 nan 8.270 nan 0.000 0.557 68 D N 0.381 120.786 120.400 0.009 0.000 2.318 68 D HA 0.069 4.716 4.640 0.013 0.000 0.233 68 D C -0.204 176.104 176.300 0.013 0.000 1.348 68 D CA -0.189 53.816 54.000 0.009 0.000 0.983 68 D CB 1.591 42.396 40.800 0.008 0.000 1.416 68 D HN 0.058 nan 8.370 nan 0.000 0.558 69 S N 2.124 117.832 115.700 0.012 0.000 2.440 69 S HA -0.179 4.298 4.470 0.013 0.000 0.240 69 S C 1.710 176.317 174.600 0.011 0.000 1.014 69 S CA 0.939 59.148 58.200 0.015 0.000 0.980 69 S CB 0.207 63.413 63.200 0.009 0.000 0.775 69 S HN 0.524 nan 8.310 nan 0.000 0.499 70 K N 1.040 121.444 120.400 0.007 0.000 2.097 70 K HA 0.019 4.347 4.320 0.013 0.000 0.205 70 K C 2.501 179.105 176.600 0.007 0.000 1.050 70 K CA 1.113 57.402 56.287 0.003 0.000 0.938 70 K CB -0.283 32.219 32.500 0.002 0.000 0.718 70 K HN 0.207 nan 8.250 nan 0.000 0.442 71 S N 0.764 116.471 115.700 0.013 0.000 2.335 71 S HA -0.121 4.357 4.470 0.013 0.000 0.216 71 S C 2.095 176.712 174.600 0.029 0.000 1.032 71 S CA 1.229 59.440 58.200 0.017 0.000 1.000 71 S CB -0.253 62.957 63.200 0.016 0.000 0.928 71 S HN 0.070 nan 8.310 nan 0.000 0.434 72 V N 2.755 122.695 119.914 0.043 0.000 2.250 72 V HA -0.309 3.819 4.120 0.013 0.000 0.253 72 V C 2.755 178.897 176.094 0.079 0.000 1.065 72 V CA 2.148 64.499 62.300 0.086 0.000 1.039 72 V CB -1.587 30.296 31.823 0.101 0.000 0.647 72 V HN 0.619 nan 8.190 nan 0.000 0.446 73 A N -0.015 122.821 122.820 0.026 0.000 1.903 73 A HA -0.238 4.089 4.320 0.013 0.000 0.219 73 A C 2.439 180.005 177.584 -0.030 0.000 1.191 73 A CA 2.867 54.891 52.037 -0.022 0.000 0.638 73 A CB -0.969 18.016 19.000 -0.024 0.000 0.823 73 A HN 0.683 nan 8.150 nan 0.000 0.451 74 A N -0.349 122.466 122.820 -0.008 0.000 1.858 74 A HA 0.170 4.497 4.320 0.013 0.000 0.216 74 A C 2.554 180.134 177.584 -0.007 0.000 1.190 74 A CA 2.260 54.291 52.037 -0.010 0.000 0.617 74 A CB -1.222 17.778 19.000 0.000 0.000 0.827 74 A HN 1.264 nan 8.150 nan 0.000 0.443 75 A N 0.633 123.466 122.820 0.022 0.000 1.986 75 A HA -0.236 4.092 4.320 0.013 0.000 0.220 75 A C 2.167 179.776 177.584 0.042 0.000 1.171 75 A CA 2.193 54.250 52.037 0.033 0.000 0.640 75 A CB -0.529 18.511 19.000 0.067 0.000 0.811 75 A HN 0.767 nan 8.150 nan 0.000 0.451 76 R N -1.076 119.453 120.500 0.048 0.000 2.100 76 R HA 0.061 4.409 4.340 0.013 0.000 0.220 76 R C 1.099 177.320 176.300 -0.131 0.000 1.091 76 R CA 1.218 57.276 56.100 -0.071 0.000 0.986 76 R CB -0.284 29.678 30.300 -0.563 0.000 0.888 76 R HN 0.245 nan 8.270 nan 0.000 0.444 77 E N 0.814 120.950 120.200 -0.106 0.000 2.511 77 E HA -0.069 4.288 4.350 0.013 0.000 0.196 77 E C 0.958 177.521 176.600 -0.062 0.000 1.066 77 E CA 0.395 56.744 56.400 -0.084 0.000 0.871 77 E CB 0.281 29.941 29.700 -0.067 0.000 0.863 77 E HN 0.247 nan 8.360 nan 0.000 0.520 78 R N -0.133 120.320 120.500 -0.078 0.000 2.397 78 R HA 0.099 4.447 4.340 0.013 0.000 0.241 78 R C 0.214 176.425 176.300 -0.148 0.000 0.914 78 R CA 0.158 56.214 56.100 -0.074 0.000 1.071 78 R CB 0.484 30.748 30.300 -0.059 0.000 1.116 78 R HN -0.179 nan 8.270 nan 0.000 0.524 79 V N 2.724 122.509 119.914 -0.216 0.000 2.055 79 V HA -0.018 4.109 4.120 0.013 0.000 0.248 79 V C 1.617 177.711 176.094 -0.001 0.000 1.476 79 V CA 0.734 62.849 62.300 -0.307 0.000 1.417 79 V CB -0.515 31.162 31.823 -0.243 0.000 1.465 79 V HN 0.552 nan 8.190 nan 0.000 0.502 80 T N 0.995 115.600 114.554 0.086 0.000 2.736 80 T HA -0.348 4.009 4.350 0.013 0.000 0.265 80 T C 1.332 176.092 174.700 0.099 0.000 1.031 80 T CA 2.227 64.387 62.100 0.099 0.000 1.155 80 T CB -0.314 68.626 68.868 0.121 0.000 0.849 80 T HN 0.572 nan 8.240 nan 0.000 0.471 81 E N 1.334 121.623 120.200 0.149 0.000 2.463 81 E HA 0.266 4.623 4.350 0.013 0.000 0.201 81 E C 1.909 178.557 176.600 0.080 0.000 1.045 81 E CA 0.750 57.219 56.400 0.116 0.000 0.872 81 E CB -1.068 28.720 29.700 0.146 0.000 0.797 81 E HN 0.815 nan 8.360 nan 0.000 0.538 82 G N 0.770 109.607 108.800 0.061 0.000 2.212 82 G HA2 -0.359 3.608 3.960 0.013 0.000 0.266 82 G HA3 -0.359 3.608 3.960 0.013 0.000 0.266 82 G C 0.375 175.299 174.900 0.041 0.000 0.978 82 G CA 0.721 45.840 45.100 0.033 0.000 0.632 82 G HN 0.315 nan 8.290 nan 0.000 0.537 83 R N -0.903 119.644 120.500 0.080 0.000 2.739 83 R HA 0.692 5.039 4.340 0.013 0.000 0.271 83 R C -1.724 174.671 176.300 0.158 0.000 1.010 83 R CA -0.758 55.402 56.100 0.099 0.000 0.897 83 R CB 1.164 31.513 30.300 0.083 0.000 1.236 83 R HN 0.470 nan 8.270 nan 0.000 0.466 84 V N 3.331 123.355 119.914 0.183 0.000 2.380 84 V HA 0.208 4.335 4.120 0.013 0.000 0.272 84 V C 0.365 176.558 176.094 0.165 0.000 1.011 84 V CA -0.536 61.894 62.300 0.216 0.000 0.826 84 V CB 1.341 33.365 31.823 0.335 0.000 1.040 84 V HN 0.791 nan 8.190 nan 0.000 0.441 85 D N 2.252 122.738 120.400 0.143 0.000 2.224 85 D HA -0.033 4.615 4.640 0.013 0.000 0.205 85 D C 0.515 176.888 176.300 0.122 0.000 0.965 85 D CA 1.260 55.335 54.000 0.124 0.000 0.852 85 D CB 0.804 41.673 40.800 0.114 0.000 0.947 85 D HN 0.421 nan 8.370 nan 0.000 0.494 86 V N 1.859 121.844 119.914 0.119 0.000 2.482 86 V HA 0.299 4.426 4.120 0.013 0.000 0.295 86 V C -0.572 175.542 176.094 0.033 0.000 1.026 86 V CA -0.981 61.371 62.300 0.087 0.000 0.856 86 V CB 2.149 34.031 31.823 0.098 0.000 1.001 86 V HN -0.077 nan 8.190 nan 0.000 0.424 87 L N 6.263 127.484 121.223 -0.003 0.000 2.322 87 L HA 0.833 5.181 4.340 0.013 0.000 0.281 87 L C -0.646 176.181 176.870 -0.070 0.000 1.014 87 L CA -0.062 54.717 54.840 -0.101 0.000 0.815 87 L CB 1.825 43.796 42.059 -0.147 0.000 1.247 87 L HN 0.477 nan 8.230 nan 0.000 0.421 88 V N 4.357 124.210 119.914 -0.101 0.000 2.407 88 V HA 0.296 4.424 4.120 0.013 0.000 0.291 88 V C -0.573 175.479 176.094 -0.070 0.000 1.018 88 V CA -0.588 61.684 62.300 -0.045 0.000 0.842 88 V CB 1.333 33.111 31.823 -0.074 0.000 0.996 88 V HN 0.867 nan 8.190 nan 0.000 0.426 89 C N 4.392 123.678 119.300 -0.024 0.000 2.168 89 C HA 0.315 4.782 4.460 0.013 0.000 0.333 89 C C 1.505 176.506 174.990 0.019 0.000 1.106 89 C CA -0.382 58.620 59.018 -0.027 0.000 1.574 89 C CB -1.082 26.645 27.740 -0.022 0.000 2.055 89 C HN 1.010 nan 8.230 nan 0.000 0.473 90 N N 1.772 120.471 118.700 -0.003 0.000 2.382 90 N HA 0.165 4.912 4.740 0.013 0.000 0.200 90 N C 0.926 176.443 175.510 0.012 0.000 1.122 90 N CA 0.379 53.442 53.050 0.022 0.000 0.870 90 N CB 0.110 38.578 38.487 -0.032 0.000 1.176 90 N HN 0.666 nan 8.380 nan 0.000 0.474 91 A N -0.368 122.444 122.820 -0.013 0.000 2.433 91 A HA 0.556 4.884 4.320 0.013 0.000 0.250 91 A C 0.772 178.358 177.584 0.004 0.000 1.113 91 A CA 0.641 52.671 52.037 -0.012 0.000 0.794 91 A CB -0.659 18.326 19.000 -0.024 0.000 1.067 91 A HN 0.658 nan 8.150 nan 0.000 0.510 92 G N -1.956 106.843 108.800 -0.002 0.000 2.333 92 G HA2 0.558 4.525 3.960 0.013 0.000 0.330 92 G HA3 0.558 4.525 3.960 0.013 0.000 0.330 92 G C -1.389 173.504 174.900 -0.011 0.000 1.465 92 G CA -0.304 44.801 45.100 0.009 0.000 0.996 92 G HN 1.696 nan 8.290 nan 0.000 0.655 93 L N -0.795 120.421 121.223 -0.011 0.000 2.283 93 L HA 1.034 5.382 4.340 0.013 0.000 0.259 93 L C 0.917 177.770 176.870 -0.029 0.000 1.027 93 L CA -0.609 54.172 54.840 -0.100 0.000 0.828 93 L CB 0.704 42.689 42.059 -0.122 0.000 1.380 93 L HN 1.267 nan 8.230 nan 0.000 0.425 94 G N -0.323 108.332 108.800 -0.243 0.000 2.557 94 G HA2 0.793 4.761 3.960 0.013 0.000 0.302 94 G HA3 0.793 4.761 3.960 0.013 0.000 0.302 94 G C -1.403 173.523 174.900 0.044 0.000 1.311 94 G CA -0.763 44.281 45.100 -0.093 0.000 1.030 94 G HN 0.691 nan 8.290 nan 0.000 0.509 95 L N -0.300 121.015 121.223 0.153 0.000 2.847 95 L HA 0.407 4.755 4.340 0.013 0.000 0.261 95 L C -1.897 175.077 176.870 0.174 0.000 0.926 95 L CA -0.638 54.304 54.840 0.171 0.000 1.010 95 L CB 1.974 44.115 42.059 0.137 0.000 1.538 95 L HN 0.525 nan 8.230 nan 0.000 0.465 96 L N 3.554 124.884 121.223 0.178 0.000 2.371 96 L HA 1.068 5.415 4.340 0.013 0.000 0.262 96 L C -0.252 176.684 176.870 0.110 0.000 1.006 96 L CA 0.455 55.402 54.840 0.179 0.000 0.818 96 L CB 2.238 44.439 42.059 0.237 0.000 1.354 96 L HN 0.694 nan 8.230 nan 0.000 0.415 97 G N 2.291 111.119 108.800 0.047 0.000 2.326 97 G HA2 0.150 4.118 3.960 0.013 0.000 0.413 97 G HA3 0.150 4.118 3.960 0.013 0.000 0.413 97 G C -3.330 171.462 174.900 -0.180 0.000 1.444 97 G CA -0.982 43.910 45.100 -0.347 0.000 1.002 97 G HN 0.443 nan 8.290 nan 0.000 0.649 98 P HA 0.248 nan 4.420 nan 0.000 0.267 98 P C 1.360 178.614 177.300 -0.077 0.000 1.205 98 P CA -0.481 62.598 63.100 -0.035 0.000 0.765 98 P CB 1.050 32.722 31.700 -0.046 0.000 0.828 99 L N 4.859 126.032 121.223 -0.083 0.000 2.034 99 L HA -0.271 4.076 4.340 0.013 0.000 0.217 99 L C 2.068 178.911 176.870 -0.044 0.000 1.077 99 L CA 2.025 56.825 54.840 -0.066 0.000 0.769 99 L CB -0.876 41.137 42.059 -0.078 0.000 0.890 99 L HN 0.470 nan 8.230 nan 0.000 0.435 100 E N -0.736 119.443 120.200 -0.035 0.000 2.208 100 E HA -0.155 4.203 4.350 0.013 0.000 0.193 100 E C 1.864 178.454 176.600 -0.016 0.000 0.988 100 E CA 1.103 57.493 56.400 -0.017 0.000 0.828 100 E CB -0.479 29.221 29.700 -0.001 0.000 0.763 100 E HN 0.582 nan 8.360 nan 0.000 0.478 101 A N 0.898 123.696 122.820 -0.037 0.000 2.167 101 A HA 0.109 4.436 4.320 0.013 0.000 0.214 101 A C 1.096 178.655 177.584 -0.042 0.000 1.151 101 A CA 0.092 52.100 52.037 -0.048 0.000 0.735 101 A CB -0.093 18.838 19.000 -0.115 0.000 0.802 101 A HN 0.083 nan 8.150 nan 0.000 0.467 102 L N -0.900 120.301 121.223 -0.037 0.000 2.456 102 L HA 0.546 4.894 4.340 0.013 0.000 0.257 102 L C 1.003 177.870 176.870 -0.005 0.000 1.162 102 L CA 0.098 54.927 54.840 -0.017 0.000 0.808 102 L CB 0.387 42.438 42.059 -0.012 0.000 1.136 102 L HN 0.197 nan 8.230 nan 0.000 0.466 103 G N -0.230 108.572 108.800 0.004 0.000 2.471 103 G HA2 0.452 4.420 3.960 0.013 0.000 0.332 103 G HA3 0.452 4.420 3.960 0.013 0.000 0.332 103 G C 0.350 175.253 174.900 0.005 0.000 1.176 103 G CA -0.266 44.837 45.100 0.006 0.000 0.949 103 G HN 0.565 nan 8.290 nan 0.000 0.488 104 E N 0.430 120.633 120.200 0.004 0.000 2.107 104 E HA -0.064 4.293 4.350 0.013 0.000 0.191 104 E C 1.872 178.475 176.600 0.005 0.000 0.982 104 E CA 0.962 57.364 56.400 0.003 0.000 0.809 104 E CB -0.119 29.582 29.700 0.002 0.000 0.756 104 E HN 0.607 nan 8.360 nan 0.000 0.459 105 D N 1.062 121.466 120.400 0.007 0.000 2.123 105 D HA -0.153 4.494 4.640 0.013 0.000 0.196 105 D C 1.827 178.133 176.300 0.009 0.000 0.992 105 D CA 1.849 55.853 54.000 0.008 0.000 0.833 105 D CB -0.114 40.691 40.800 0.009 0.000 0.954 105 D HN 0.196 nan 8.370 nan 0.000 0.455 106 A N 0.321 123.148 122.820 0.012 0.000 1.841 106 A HA -0.132 4.196 4.320 0.013 0.000 0.214 106 A C 2.394 179.989 177.584 0.018 0.000 1.195 106 A CA 1.288 53.335 52.037 0.016 0.000 0.611 106 A CB -0.955 18.058 19.000 0.021 0.000 0.835 106 A HN 0.129 nan 8.150 nan 0.000 0.443 107 V N 0.154 120.077 119.914 0.015 0.000 2.546 107 V HA -0.277 3.851 4.120 0.013 0.000 0.254 107 V C 2.906 179.006 176.094 0.011 0.000 1.076 107 V CA 1.970 64.279 62.300 0.014 0.000 1.087 107 V CB -1.445 30.381 31.823 0.005 0.000 0.674 107 V HN 0.640 nan 8.190 nan 0.000 0.470 108 A N 0.911 123.735 122.820 0.008 0.000 1.840 108 A HA -0.178 4.149 4.320 0.013 0.000 0.214 108 A C 2.587 180.176 177.584 0.007 0.000 1.198 108 A CA 2.105 54.145 52.037 0.005 0.000 0.608 108 A CB -1.066 17.936 19.000 0.003 0.000 0.839 108 A HN 0.666 nan 8.150 nan 0.000 0.443 109 S N 0.105 115.810 115.700 0.008 0.000 2.381 109 S HA -0.244 4.234 4.470 0.013 0.000 0.230 109 S C 1.788 176.393 174.600 0.009 0.000 1.052 109 S CA 2.161 60.365 58.200 0.007 0.000 1.068 109 S CB -1.363 61.840 63.200 0.005 0.000 0.918 109 S HN 0.355 nan 8.310 nan 0.000 0.448 110 V N 1.889 121.813 119.914 0.018 0.000 2.287 110 V HA -0.120 4.008 4.120 0.013 0.000 0.248 110 V C 2.741 178.847 176.094 0.019 0.000 1.053 110 V CA 1.786 64.103 62.300 0.029 0.000 1.027 110 V CB -0.904 30.953 31.823 0.058 0.000 0.646 110 V HN 0.427 nan 8.190 nan 0.000 0.447 111 L N 0.674 121.904 121.223 0.012 0.000 2.046 111 L HA -0.161 4.186 4.340 0.013 0.000 0.208 111 L C 2.456 179.327 176.870 0.001 0.000 1.077 111 L CA 2.550 57.392 54.840 0.003 0.000 0.747 111 L CB -1.411 40.647 42.059 -0.001 0.000 0.896 111 L HN 0.564 nan 8.230 nan 0.000 0.432 112 D N -0.750 119.651 120.400 0.002 0.000 2.178 112 D HA -0.144 4.503 4.640 0.013 0.000 0.202 112 D C 2.014 178.315 176.300 0.001 0.000 0.974 112 D CA 1.090 55.091 54.000 0.001 0.000 0.841 112 D CB 0.172 40.973 40.800 0.002 0.000 0.953 112 D HN 0.150 nan 8.370 nan 0.000 0.478 113 V N 0.380 120.295 119.914 0.002 0.000 2.825 113 V HA 0.005 4.132 4.120 0.013 0.000 0.246 113 V C 1.718 177.813 176.094 0.001 0.000 1.068 113 V CA 1.002 63.303 62.300 0.001 0.000 1.088 113 V CB -0.214 31.608 31.823 -0.002 0.000 0.733 113 V HN 0.162 nan 8.190 nan 0.000 0.468 114 N N -0.428 118.273 118.700 0.003 0.000 2.368 114 N HA 0.006 4.753 4.740 0.013 0.000 0.176 114 N C 1.428 176.933 175.510 -0.008 0.000 1.021 114 N CA 0.975 54.024 53.050 -0.000 0.000 0.888 114 N CB 0.424 38.909 38.487 -0.002 0.000 0.995 114 N HN 0.331 nan 8.380 nan 0.000 0.437 115 V N -0.246 119.664 119.914 -0.008 0.000 2.735 115 V HA 0.049 4.177 4.120 0.013 0.000 0.234 115 V C 2.253 178.345 176.094 -0.005 0.000 1.121 115 V CA 0.427 62.722 62.300 -0.009 0.000 1.160 115 V CB -0.512 31.305 31.823 -0.009 0.000 0.908 115 V HN -0.096 nan 8.190 nan 0.000 0.495 116 V N 1.714 121.626 119.914 -0.003 0.000 2.252 116 V HA -0.220 3.907 4.120 0.013 0.000 0.249 116 V C 2.717 178.812 176.094 0.003 0.000 1.056 116 V CA 2.522 64.822 62.300 0.000 0.000 1.022 116 V CB -1.741 30.082 31.823 0.001 0.000 0.641 116 V HN 0.612 nan 8.190 nan 0.000 0.445 117 G N -0.423 108.378 108.800 0.003 0.000 2.469 117 G HA2 -0.265 3.703 3.960 0.013 0.000 0.220 117 G HA3 -0.265 3.703 3.960 0.013 0.000 0.220 117 G C 1.649 176.551 174.900 0.004 0.000 1.136 117 G CA 1.663 46.766 45.100 0.004 0.000 0.759 117 G HN 0.495 nan 8.290 nan 0.000 0.562 118 T N 0.376 114.930 114.554 -0.001 0.000 2.904 118 T HA -0.021 4.336 4.350 0.013 0.000 0.267 118 T C 2.508 177.210 174.700 0.003 0.000 1.059 118 T CA 0.931 63.029 62.100 -0.004 0.000 1.137 118 T CB -0.024 68.839 68.868 -0.008 0.000 0.879 118 T HN 0.086 nan 8.240 nan 0.000 0.467 119 V N 1.718 121.634 119.914 0.004 0.000 2.283 119 V HA -0.140 3.988 4.120 0.013 0.000 0.243 119 V C 2.570 178.676 176.094 0.021 0.000 1.039 119 V CA 1.479 63.783 62.300 0.007 0.000 1.016 119 V CB -0.490 31.334 31.823 0.001 0.000 0.650 119 V HN 0.398 nan 8.190 nan 0.000 0.449 120 R N -0.422 120.092 120.500 0.024 0.000 2.112 120 R HA -0.236 4.112 4.340 0.013 0.000 0.242 120 R C 2.329 178.676 176.300 0.078 0.000 1.137 120 R CA 1.825 57.949 56.100 0.039 0.000 0.944 120 R CB -0.595 29.726 30.300 0.034 0.000 0.857 120 R HN 0.345 nan 8.270 nan 0.000 0.435 121 M N 0.786 120.435 119.600 0.081 0.000 2.073 121 M HA -0.180 4.308 4.480 0.013 0.000 0.258 121 M C 2.489 178.902 176.300 0.189 0.000 1.070 121 M CA 1.695 57.075 55.300 0.133 0.000 1.103 121 M CB -1.066 31.533 32.600 -0.002 0.000 1.321 121 M HN 0.183 nan 8.290 nan 0.000 0.405 122 L N -0.102 121.174 121.223 0.089 0.000 2.012 122 L HA -0.272 4.075 4.340 0.013 0.000 0.210 122 L C 2.599 179.517 176.870 0.079 0.000 1.073 122 L CA 1.416 56.301 54.840 0.075 0.000 0.748 122 L CB -0.661 41.412 42.059 0.023 0.000 0.891 122 L HN 0.444 nan 8.230 nan 0.000 0.431 123 Q N -0.780 119.054 119.800 0.056 0.000 2.364 123 Q HA -0.166 4.181 4.340 0.013 0.000 0.209 123 Q C 2.149 178.163 176.000 0.024 0.000 0.977 123 Q CA 1.267 57.086 55.803 0.027 0.000 0.885 123 Q CB -0.126 28.622 28.738 0.016 0.000 0.941 123 Q HN 0.598 nan 8.270 nan 0.000 0.464 124 A N -0.108 122.759 122.820 0.078 0.000 1.887 124 A HA 0.027 4.355 4.320 0.013 0.000 0.210 124 A C 1.470 178.964 177.584 -0.150 0.000 1.221 124 A CA 0.471 52.487 52.037 -0.035 0.000 0.635 124 A CB -0.220 18.783 19.000 0.006 0.000 0.881 124 A HN 0.234 nan 8.150 nan 0.000 0.456 125 F N -0.657 119.282 119.950 -0.019 0.000 2.317 125 F HA 0.111 4.646 4.527 0.014 0.000 0.293 125 F C 1.889 177.681 175.800 -0.013 0.000 1.085 125 F CA 0.368 58.359 58.000 -0.014 0.000 1.390 125 F CB -0.618 38.377 39.000 -0.009 0.000 1.077 125 F HN 0.192 nan 8.300 nan 0.000 0.517 126 L N 1.721 123.037 121.223 0.155 0.000 2.051 126 L HA -0.142 4.206 4.340 0.013 0.000 0.214 126 L C -0.834 176.047 176.870 0.018 0.000 1.076 126 L CA 2.364 57.239 54.840 0.058 0.000 0.758 126 L CB -2.039 40.026 42.059 0.011 0.000 0.890 126 L HN -0.050 nan 8.230 nan 0.000 0.433 127 P HA -0.181 nan 4.420 nan 0.000 0.210 127 P C 1.290 178.598 177.300 0.014 0.000 1.189 127 P CA 1.812 64.909 63.100 -0.005 0.000 0.920 127 P CB -0.106 31.581 31.700 -0.023 0.000 0.782 128 D N -1.234 119.166 120.400 -0.001 0.000 2.158 128 D HA -0.207 4.440 4.640 0.013 0.000 0.197 128 D C 1.952 178.277 176.300 0.041 0.000 0.995 128 D CA 1.496 55.502 54.000 0.010 0.000 0.846 128 D CB -0.747 40.044 40.800 -0.015 0.000 0.941 128 D HN 0.012 nan 8.370 nan 0.000 0.456 129 M N -0.456 119.178 119.600 0.057 0.000 2.080 129 M HA -0.186 4.301 4.480 0.013 0.000 0.260 129 M C 2.135 178.477 176.300 0.071 0.000 1.068 129 M CA 1.623 56.965 55.300 0.070 0.000 1.109 129 M CB -0.032 32.615 32.600 0.078 0.000 1.342 129 M HN -0.017 nan 8.290 nan 0.000 0.405 130 K N -0.562 119.881 120.400 0.072 0.000 2.026 130 K HA -0.142 4.186 4.320 0.013 0.000 0.208 130 K C 1.913 178.606 176.600 0.155 0.000 1.048 130 K CA 1.365 57.739 56.287 0.146 0.000 0.929 130 K CB -0.184 32.394 32.500 0.130 0.000 0.713 130 K HN 0.284 nan 8.250 nan 0.000 0.439 131 R N 0.570 121.130 120.500 0.101 0.000 2.152 131 R HA -0.049 4.299 4.340 0.013 0.000 0.232 131 R C 2.262 178.594 176.300 0.054 0.000 1.117 131 R CA 1.134 57.277 56.100 0.072 0.000 0.981 131 R CB -0.069 30.259 30.300 0.047 0.000 0.870 131 R HN 0.148 nan 8.270 nan 0.000 0.451 132 R N -0.778 119.755 120.500 0.055 0.000 2.115 132 R HA -0.007 4.341 4.340 0.013 0.000 0.226 132 R C 1.282 177.610 176.300 0.047 0.000 1.100 132 R CA 0.970 57.098 56.100 0.046 0.000 0.980 132 R CB 0.039 30.369 30.300 0.051 0.000 0.875 132 R HN 0.433 nan 8.270 nan 0.000 0.445 133 G N 0.993 109.831 108.800 0.064 0.000 2.143 133 G HA2 -0.282 3.685 3.960 0.013 0.000 0.249 133 G HA3 -0.282 3.685 3.960 0.013 0.000 0.249 133 G C -0.083 174.845 174.900 0.047 0.000 0.981 133 G CA 0.461 45.596 45.100 0.058 0.000 0.665 133 G HN 0.490 nan 8.290 nan 0.000 0.528 134 S N -1.303 114.428 115.700 0.053 0.000 2.548 134 S HA 0.959 5.436 4.470 0.013 0.000 0.276 134 S C -0.189 174.450 174.600 0.065 0.000 1.129 134 S CA 0.329 58.563 58.200 0.056 0.000 0.931 134 S CB 2.722 65.959 63.200 0.061 0.000 1.068 134 S HN 2.070 nan 8.310 nan 0.000 0.480 135 G N 1.465 110.309 108.800 0.073 0.000 2.466 135 G HA2 0.655 4.623 3.960 0.013 0.000 0.291 135 G HA3 0.655 4.623 3.960 0.013 0.000 0.291 135 G C -2.113 172.858 174.900 0.118 0.000 1.460 135 G CA -0.934 44.217 45.100 0.085 0.000 0.791 135 G HN 0.673 nan 8.290 nan 0.000 0.505 136 R N -0.387 120.179 120.500 0.111 0.000 2.515 136 R HA 0.544 4.892 4.340 0.013 0.000 0.278 136 R C -1.681 174.666 176.300 0.078 0.000 1.107 136 R CA -0.581 55.590 56.100 0.119 0.000 0.945 136 R CB 2.144 32.513 30.300 0.116 0.000 1.219 136 R HN 0.470 nan 8.270 nan 0.000 0.434 137 V N 5.028 124.983 119.914 0.069 0.000 2.483 137 V HA 0.512 4.640 4.120 0.013 0.000 0.297 137 V C -0.272 175.843 176.094 0.035 0.000 1.027 137 V CA -0.729 61.594 62.300 0.038 0.000 0.855 137 V CB 2.189 34.028 31.823 0.027 0.000 0.995 137 V HN 0.514 nan 8.190 nan 0.000 0.424 138 L N 5.594 126.847 121.223 0.050 0.000 2.333 138 L HA 0.780 5.127 4.340 0.013 0.000 0.280 138 L C -0.810 176.128 176.870 0.114 0.000 1.004 138 L CA -0.827 54.063 54.840 0.084 0.000 0.820 138 L CB 2.106 44.307 42.059 0.236 0.000 1.247 138 L HN 0.433 nan 8.230 nan 0.000 0.416 139 V N -0.072 119.874 119.914 0.053 0.000 2.588 139 V HA 0.376 4.503 4.120 0.013 0.000 0.304 139 V C 0.111 176.234 176.094 0.048 0.000 1.042 139 V CA -0.814 61.522 62.300 0.059 0.000 0.877 139 V CB 1.630 33.455 31.823 0.003 0.000 0.996 139 V HN 0.739 nan 8.190 nan 0.000 0.425 140 T N 3.495 118.137 114.554 0.146 0.000 2.761 140 T HA 0.387 4.745 4.350 0.013 0.000 0.287 140 T C 0.977 175.702 174.700 0.041 0.000 0.931 140 T CA 0.408 62.601 62.100 0.154 0.000 1.164 140 T CB 0.820 69.839 68.868 0.252 0.000 0.876 140 T HN 1.038 nan 8.240 nan 0.000 0.534 141 G N 1.841 110.621 108.800 -0.033 0.000 2.514 141 G HA2 0.537 4.505 3.960 0.013 0.000 0.245 141 G HA3 0.537 4.505 3.960 0.013 0.000 0.245 141 G C -0.106 174.807 174.900 0.021 0.000 1.488 141 G CA -0.330 44.743 45.100 -0.046 0.000 1.063 141 G HN 0.965 nan 8.290 nan 0.000 0.557 142 S N -3.317 112.394 115.700 0.019 0.000 2.714 142 S HA 0.128 4.605 4.470 0.013 0.000 0.284 142 S C 0.656 175.296 174.600 0.067 0.000 1.019 142 S CA 0.208 58.462 58.200 0.089 0.000 0.856 142 S CB 0.644 63.914 63.200 0.117 0.000 1.075 142 S HN 1.406 nan 8.310 nan 0.000 0.455 143 V N 1.913 121.888 119.914 0.101 0.000 2.591 143 V HA 0.279 4.406 4.120 0.013 0.000 0.249 143 V C 2.411 178.524 176.094 0.030 0.000 1.053 143 V CA 2.033 64.355 62.300 0.036 0.000 1.068 143 V CB -1.454 30.299 31.823 -0.118 0.000 0.689 143 V HN 1.129 nan 8.190 nan 0.000 0.462 144 G N 0.571 109.445 108.800 0.123 0.000 2.535 144 G HA2 0.018 3.985 3.960 0.013 0.000 0.218 144 G HA3 0.018 3.985 3.960 0.013 0.000 0.218 144 G C 1.380 176.389 174.900 0.183 0.000 1.122 144 G CA 0.734 45.952 45.100 0.198 0.000 0.769 144 G HN 0.710 nan 8.290 nan 0.000 0.549 145 G N 0.146 108.933 108.800 -0.021 0.000 2.539 145 G HA2 0.081 4.049 3.960 0.013 0.000 0.215 145 G HA3 0.081 4.049 3.960 0.013 0.000 0.215 145 G C 1.540 176.006 174.900 -0.724 0.000 1.141 145 G CA 0.010 44.974 45.100 -0.227 0.000 0.806 145 G HN 0.406 nan 8.290 nan 0.000 0.533 146 L N -0.201 120.784 121.223 -0.396 0.000 2.477 146 L HA 0.431 4.778 4.340 0.013 0.000 0.220 146 L C 0.942 177.624 176.870 -0.313 0.000 1.106 146 L CA 0.304 54.903 54.840 -0.402 0.000 0.851 146 L CB -0.079 41.919 42.059 -0.101 0.000 0.994 146 L HN 0.359 nan 8.230 nan 0.000 0.462 147 M N -2.629 116.952 119.600 -0.031 0.000 2.603 147 M HA 0.570 5.057 4.480 0.013 0.000 0.275 147 M C -0.590 175.901 176.300 0.317 0.000 1.226 147 M CA -0.668 54.704 55.300 0.120 0.000 0.870 147 M CB 1.558 34.171 32.600 0.022 0.000 1.716 147 M HN -0.164 nan 8.290 nan 0.000 0.482 148 G N 2.178 111.072 108.800 0.156 0.000 2.353 148 G HA2 0.635 4.603 3.960 0.013 0.000 0.284 148 G HA3 0.635 4.603 3.960 0.013 0.000 0.284 148 G C -1.130 173.870 174.900 0.167 0.000 1.172 148 G CA -0.717 44.449 45.100 0.110 0.000 0.854 148 G HN 0.651 nan 8.290 nan 0.000 0.485 149 L N 4.409 125.685 121.223 0.088 0.000 2.333 149 L HA 0.397 4.745 4.340 0.013 0.000 0.280 149 L C -1.992 174.828 176.870 -0.083 0.000 1.004 149 L CA -2.267 52.591 54.840 0.029 0.000 0.820 149 L CB 2.505 44.604 42.059 0.066 0.000 1.247 149 L HN 0.336 nan 8.230 nan 0.000 0.416 150 P HA -0.028 nan 4.420 nan 0.000 0.265 150 P C 0.102 177.178 177.300 -0.373 0.000 1.187 150 P CA 0.200 63.137 63.100 -0.271 0.000 0.766 150 P CB 0.223 31.848 31.700 -0.125 0.000 0.820 151 F N -0.791 119.021 119.950 -0.230 0.000 3.021 151 F HA -0.227 4.307 4.527 0.012 0.000 0.294 151 F C 1.009 176.710 175.800 -0.165 0.000 0.761 151 F CA 0.941 58.817 58.000 -0.207 0.000 1.102 151 F CB -2.279 36.635 39.000 -0.143 0.000 1.380 151 F HN 0.407 nan 8.300 nan 0.000 0.387 152 N N 0.066 118.731 118.700 -0.058 0.000 2.351 152 N HA 0.048 4.796 4.740 0.013 0.000 0.254 152 N C 0.963 176.517 175.510 0.073 0.000 1.241 152 N CA 0.182 53.271 53.050 0.064 0.000 0.883 152 N CB 0.220 38.775 38.487 0.114 0.000 1.202 152 N HN 0.332 nan 8.380 nan 0.000 0.512 153 D N 0.526 120.915 120.400 -0.018 0.000 2.103 153 D HA -0.136 4.511 4.640 0.013 0.000 0.190 153 D C 1.874 178.162 176.300 -0.020 0.000 0.997 153 D CA 1.293 55.261 54.000 -0.054 0.000 0.833 153 D CB 0.128 40.871 40.800 -0.094 0.000 0.961 153 D HN 0.028 nan 8.370 nan 0.000 0.447 154 V N 0.603 120.530 119.914 0.021 0.000 2.358 154 V HA -0.243 3.884 4.120 0.013 0.000 0.246 154 V C 2.254 178.399 176.094 0.085 0.000 1.047 154 V CA 1.364 63.684 62.300 0.035 0.000 1.035 154 V CB -0.697 31.151 31.823 0.042 0.000 0.658 154 V HN 0.184 nan 8.190 nan 0.000 0.452 155 Y N 0.662 120.977 120.300 0.024 0.000 2.133 155 Y HA -0.271 4.286 4.550 0.012 0.000 0.287 155 Y C 2.580 178.519 175.900 0.065 0.000 1.134 155 Y CA 1.978 60.111 58.100 0.054 0.000 1.133 155 Y CB -0.740 37.777 38.460 0.094 0.000 0.987 155 Y HN 0.237 nan 8.280 nan 0.000 0.502 156 C N 0.997 120.339 119.300 0.070 0.000 2.410 156 C HA -0.098 4.370 4.460 0.013 0.000 0.281 156 C C 3.013 177.970 174.990 -0.054 0.000 1.318 156 C CA 0.892 59.906 59.018 -0.006 0.000 1.776 156 C CB -1.978 25.805 27.740 0.071 0.000 1.942 156 C HN 0.747 nan 8.230 nan 0.000 0.508 157 A N 1.503 124.265 122.820 -0.096 0.000 1.873 157 A HA -0.152 4.176 4.320 0.013 0.000 0.215 157 A C 2.346 179.900 177.584 -0.051 0.000 1.186 157 A CA 2.315 54.288 52.037 -0.107 0.000 0.616 157 A CB -0.880 18.070 19.000 -0.084 0.000 0.823 157 A HN 0.678 nan 8.150 nan 0.000 0.442 158 S N -0.674 114.983 115.700 -0.072 0.000 2.406 158 S HA -0.093 4.384 4.470 0.013 0.000 0.228 158 S C 1.879 176.418 174.600 -0.102 0.000 1.020 158 S CA 1.203 59.360 58.200 -0.071 0.000 0.965 158 S CB -0.180 62.984 63.200 -0.060 0.000 0.798 158 S HN 0.408 nan 8.310 nan 0.000 0.488 159 K N 0.692 120.971 120.400 -0.201 0.000 2.031 159 K HA 0.136 4.463 4.320 0.013 0.000 0.205 159 K C 1.716 178.307 176.600 -0.016 0.000 1.049 159 K CA 0.842 57.016 56.287 -0.189 0.000 0.939 159 K CB -0.840 31.428 32.500 -0.388 0.000 0.717 159 K HN 0.429 nan 8.250 nan 0.000 0.438 160 F N 1.740 121.599 119.950 -0.151 0.000 2.161 160 F HA -0.205 4.330 4.527 0.014 0.000 0.300 160 F C 2.421 178.171 175.800 -0.084 0.000 1.089 160 F CA 1.265 59.204 58.000 -0.102 0.000 1.282 160 F CB -0.785 38.161 39.000 -0.089 0.000 1.010 160 F HN 0.046 nan 8.300 nan 0.000 0.485 161 A N -0.045 122.842 122.820 0.113 0.000 1.948 161 A HA -0.182 4.145 4.320 0.013 0.000 0.220 161 A C 2.283 179.868 177.584 0.001 0.000 1.177 161 A CA 1.606 53.667 52.037 0.040 0.000 0.636 161 A CB -1.042 17.965 19.000 0.012 0.000 0.815 161 A HN 0.418 nan 8.150 nan 0.000 0.449 162 L N -0.959 120.252 121.223 -0.021 0.000 2.156 162 L HA -0.118 4.230 4.340 0.013 0.000 0.208 162 L C 2.546 179.386 176.870 -0.051 0.000 1.095 162 L CA 0.966 55.784 54.840 -0.037 0.000 0.770 162 L CB -0.634 41.396 42.059 -0.048 0.000 0.914 162 L HN 0.353 nan 8.230 nan 0.000 0.439 163 E N 0.520 120.677 120.200 -0.071 0.000 2.110 163 E HA -0.160 4.198 4.350 0.013 0.000 0.193 163 E C 2.109 178.671 176.600 -0.064 0.000 0.988 163 E CA 1.448 57.789 56.400 -0.099 0.000 0.804 163 E CB -0.127 29.466 29.700 -0.178 0.000 0.745 163 E HN 0.519 nan 8.360 nan 0.000 0.458 164 G N 1.027 109.806 108.800 -0.035 0.000 2.408 164 G HA2 -0.164 3.803 3.960 0.013 0.000 0.213 164 G HA3 -0.164 3.803 3.960 0.013 0.000 0.213 164 G C 1.641 176.528 174.900 -0.021 0.000 1.177 164 G CA 0.527 45.615 45.100 -0.020 0.000 0.802 164 G HN 0.246 nan 8.290 nan 0.000 0.533 165 L N 0.962 122.173 121.223 -0.020 0.000 1.990 165 L HA -0.151 4.196 4.340 0.013 0.000 0.213 165 L C 2.678 179.532 176.870 -0.027 0.000 1.072 165 L CA 2.213 57.040 54.840 -0.021 0.000 0.755 165 L CB -0.944 41.104 42.059 -0.019 0.000 0.889 165 L HN 0.248 nan 8.230 nan 0.000 0.432 166 C N -0.453 118.828 119.300 -0.031 0.000 2.466 166 C HA -0.098 4.370 4.460 0.013 0.000 0.278 166 C C 2.677 177.648 174.990 -0.031 0.000 1.288 166 C CA 0.832 59.831 59.018 -0.032 0.000 1.722 166 C CB -0.889 26.829 27.740 -0.037 0.000 2.017 166 C HN 0.716 nan 8.230 nan 0.000 0.488 167 E N 1.182 121.361 120.200 -0.036 0.000 2.118 167 E HA -0.188 4.170 4.350 0.013 0.000 0.195 167 E C 2.035 178.622 176.600 -0.022 0.000 0.992 167 E CA 1.623 58.004 56.400 -0.031 0.000 0.804 167 E CB 0.028 29.706 29.700 -0.037 0.000 0.741 167 E HN 0.599 nan 8.360 nan 0.000 0.458 168 S N 0.623 116.309 115.700 -0.023 0.000 2.371 168 S HA -0.070 4.408 4.470 0.013 0.000 0.224 168 S C 1.976 176.560 174.600 -0.027 0.000 1.029 168 S CA 0.621 58.809 58.200 -0.020 0.000 0.978 168 S CB -0.215 62.974 63.200 -0.018 0.000 0.833 168 S HN 0.256 nan 8.310 nan 0.000 0.466 169 L N 1.447 122.649 121.223 -0.036 0.000 1.990 169 L HA -0.222 4.125 4.340 0.013 0.000 0.213 169 L C 2.884 179.723 176.870 -0.052 0.000 1.072 169 L CA 1.393 56.200 54.840 -0.054 0.000 0.755 169 L CB -0.827 41.201 42.059 -0.051 0.000 0.889 169 L HN 0.353 nan 8.230 nan 0.000 0.432 170 A N -0.326 122.477 122.820 -0.029 0.000 1.927 170 A HA -0.221 4.106 4.320 0.013 0.000 0.220 170 A C 2.269 179.854 177.584 0.001 0.000 1.185 170 A CA 2.304 54.335 52.037 -0.009 0.000 0.639 170 A CB -1.005 17.997 19.000 0.003 0.000 0.820 170 A HN 0.269 nan 8.150 nan 0.000 0.451 171 V N -0.398 119.516 119.914 -0.000 0.000 2.343 171 V HA -0.236 3.892 4.120 0.013 0.000 0.247 171 V C 2.477 178.588 176.094 0.028 0.000 1.051 171 V CA 1.964 64.273 62.300 0.015 0.000 1.036 171 V CB -0.909 30.920 31.823 0.009 0.000 0.654 171 V HN 0.619 nan 8.190 nan 0.000 0.451 172 L N -0.002 121.223 121.223 0.003 0.000 2.005 172 L HA -0.072 4.276 4.340 0.013 0.000 0.207 172 L C 2.157 179.053 176.870 0.044 0.000 1.072 172 L CA 1.805 56.652 54.840 0.013 0.000 0.744 172 L CB -0.646 41.369 42.059 -0.073 0.000 0.895 172 L HN 0.197 nan 8.230 nan 0.000 0.433 173 L N -0.733 120.451 121.223 -0.065 0.000 2.450 173 L HA -0.228 4.119 4.340 0.013 0.000 0.225 173 L C 2.419 179.364 176.870 0.125 0.000 1.145 173 L CA 0.335 55.145 54.840 -0.049 0.000 0.801 173 L CB -0.647 41.353 42.059 -0.098 0.000 0.924 173 L HN 0.369 nan 8.230 nan 0.000 0.447 174 L N 0.989 122.284 121.223 0.119 0.000 1.963 174 L HA -0.206 4.141 4.340 0.013 0.000 0.220 174 L C 0.140 177.075 176.870 0.108 0.000 1.076 174 L CA 2.447 57.346 54.840 0.098 0.000 0.772 174 L CB -1.475 40.632 42.059 0.080 0.000 0.892 174 L HN 0.215 nan 8.230 nan 0.000 0.435 175 P HA -0.139 nan 4.420 nan 0.000 0.225 175 P C 1.658 178.953 177.300 -0.008 0.000 1.156 175 P CA 1.204 64.320 63.100 0.028 0.000 0.787 175 P CB -0.154 31.513 31.700 -0.055 0.000 0.802 176 F N 0.835 120.757 119.950 -0.046 0.000 2.408 176 F HA 0.114 4.648 4.527 0.012 0.000 0.300 176 F C 2.070 177.825 175.800 -0.075 0.000 1.090 176 F CA 1.529 59.499 58.000 -0.050 0.000 1.427 176 F CB -1.179 37.795 39.000 -0.045 0.000 1.070 176 F HN 0.117 nan 8.300 nan 0.000 0.549 177 G N 0.113 108.935 108.800 0.036 0.000 2.157 177 G HA2 -0.214 3.754 3.960 0.013 0.000 0.248 177 G HA3 -0.214 3.754 3.960 0.013 0.000 0.248 177 G C 0.228 175.013 174.900 -0.192 0.000 0.979 177 G CA 0.181 45.234 45.100 -0.077 0.000 0.650 177 G HN 0.613 nan 8.290 nan 0.000 0.529 178 V N -1.872 117.934 119.914 -0.180 0.000 2.834 178 V HA 0.910 5.037 4.120 0.013 0.000 0.313 178 V C -0.011 175.855 176.094 -0.380 0.000 1.060 178 V CA -1.236 60.960 62.300 -0.174 0.000 0.989 178 V CB 1.703 33.501 31.823 -0.041 0.000 1.041 178 V HN 0.320 nan 8.190 nan 0.000 0.459 179 H N 3.555 122.653 119.070 0.047 0.000 2.589 179 H HA 0.669 5.234 4.556 0.015 0.000 0.351 179 H C -1.355 173.986 175.328 0.021 0.000 1.074 179 H CA -0.574 55.496 56.048 0.037 0.000 1.203 179 H CB 2.021 31.808 29.762 0.041 0.000 1.558 179 H HN 0.642 nan 8.280 nan 0.000 0.522 180 L N 2.902 124.205 121.223 0.133 0.000 2.362 180 L HA 0.506 4.853 4.340 0.013 0.000 0.275 180 L C -0.663 176.241 176.870 0.056 0.000 0.998 180 L CA -0.584 54.294 54.840 0.063 0.000 0.820 180 L CB 1.348 43.420 42.059 0.022 0.000 1.270 180 L HN 0.750 nan 8.230 nan 0.000 0.415 181 S N 4.303 120.017 115.700 0.024 0.000 2.535 181 S HA 0.760 5.238 4.470 0.013 0.000 0.272 181 S C -1.086 173.482 174.600 -0.054 0.000 1.149 181 S CA -0.917 57.288 58.200 0.008 0.000 0.888 181 S CB 1.191 64.440 63.200 0.081 0.000 1.110 181 S HN 0.448 nan 8.310 nan 0.000 0.463 182 L N 1.954 123.122 121.223 -0.092 0.000 2.343 182 L HA 0.576 4.923 4.340 0.013 0.000 0.275 182 L C -0.253 176.482 176.870 -0.224 0.000 1.056 182 L CA -0.941 53.811 54.840 -0.147 0.000 0.804 182 L CB 0.681 42.654 42.059 -0.145 0.000 1.203 182 L HN 0.622 nan 8.230 nan 0.000 0.440 183 I N 1.084 121.471 120.570 -0.306 0.000 2.395 183 I HA 0.214 4.391 4.170 0.013 0.000 0.282 183 I C 0.007 175.983 176.117 -0.235 0.000 1.107 183 I CA -0.692 60.371 61.300 -0.394 0.000 1.210 183 I CB 0.078 37.546 38.000 -0.888 0.000 1.456 183 I HN 0.568 nan 8.210 nan 0.000 0.504 184 E N 4.134 124.192 120.200 -0.237 0.000 2.026 184 E HA 0.031 4.388 4.350 0.013 0.000 0.249 184 E C -0.097 176.540 176.600 0.061 0.000 1.273 184 E CA 0.175 56.509 56.400 -0.109 0.000 0.991 184 E CB -0.239 29.320 29.700 -0.234 0.000 1.076 184 E HN 0.647 nan 8.360 nan 0.000 0.438 185 C N 0.421 119.771 119.300 0.083 0.000 2.407 185 C HA 0.966 5.434 4.460 0.013 0.000 0.366 185 C C 1.145 176.253 174.990 0.196 0.000 1.213 185 C CA -0.747 58.358 59.018 0.145 0.000 2.011 185 C CB 1.092 28.911 27.740 0.132 0.000 2.306 185 C HN 0.570 nan 8.230 nan 0.000 0.527 186 G N -0.096 108.828 108.800 0.207 0.000 2.971 186 G HA2 0.781 4.749 3.960 0.013 0.000 0.235 186 G HA3 0.781 4.749 3.960 0.013 0.000 0.235 186 G C -2.842 172.178 174.900 0.200 0.000 1.351 186 G CA -1.051 44.202 45.100 0.255 0.000 1.039 186 G HN 0.759 nan 8.290 nan 0.000 0.563 187 P HA 0.244 nan 4.420 nan 0.000 0.267 187 P C -0.174 177.263 177.300 0.228 0.000 1.209 187 P CA 0.184 63.348 63.100 0.107 0.000 0.763 187 P CB 1.136 32.551 31.700 -0.475 0.000 0.816 188 V N 0.727 120.836 119.914 0.324 0.000 3.126 188 V HA 0.411 4.539 4.120 0.013 0.000 0.314 188 V C 0.251 176.556 176.094 0.352 0.000 1.138 188 V CA -1.050 61.418 62.300 0.279 0.000 1.034 188 V CB 1.308 33.237 31.823 0.176 0.000 1.075 188 V HN 0.482 nan 8.190 nan 0.000 0.442 189 H N 1.228 120.349 119.070 0.085 0.000 3.513 189 H HA 0.336 4.902 4.556 0.017 0.000 0.253 189 H C -0.452 174.900 175.328 0.041 0.000 1.514 189 H CA 0.180 56.261 56.048 0.055 0.000 1.565 189 H CB -0.041 29.729 29.762 0.012 0.000 1.776 189 H HN 0.741 nan 8.280 nan 0.000 0.562 190 T N 1.011 115.656 114.554 0.152 0.000 2.916 190 T HA 0.279 4.636 4.350 0.013 0.000 0.298 190 T C 1.195 175.933 174.700 0.063 0.000 1.031 190 T CA -0.239 61.930 62.100 0.115 0.000 0.993 190 T CB 2.014 70.970 68.868 0.147 0.000 1.045 190 T HN 0.597 nan 8.240 nan 0.000 0.454 191 A N 3.219 126.076 122.820 0.061 0.000 1.870 191 A HA -0.182 4.145 4.320 0.013 0.000 0.219 191 A C 1.867 179.461 177.584 0.016 0.000 1.286 191 A CA 2.400 54.456 52.037 0.032 0.000 0.682 191 A CB -1.297 17.737 19.000 0.057 0.000 0.844 191 A HN 0.868 nan 8.150 nan 0.000 0.460 192 F N 0.122 120.029 119.950 -0.070 0.000 2.077 192 F HA -0.372 4.162 4.527 0.012 0.000 0.292 192 F C 2.483 178.172 175.800 -0.186 0.000 1.120 192 F CA 2.763 60.706 58.000 -0.096 0.000 1.246 192 F CB -0.633 38.330 39.000 -0.061 0.000 0.941 192 F HN 0.294 nan 8.300 nan 0.000 0.514 193 M N -0.092 119.289 119.600 -0.365 0.000 2.080 193 M HA -0.231 4.256 4.480 0.013 0.000 0.260 193 M C 2.040 177.801 176.300 -0.899 0.000 1.068 193 M CA 2.389 57.203 55.300 -0.809 0.000 1.109 193 M CB -0.769 31.369 32.600 -0.770 0.000 1.342 193 M HN 0.441 nan 8.290 nan 0.000 0.405 194 E N -0.486 119.385 120.200 -0.548 0.000 2.481 194 E HA -0.074 4.284 4.350 0.013 0.000 0.195 194 E C 0.842 177.265 176.600 -0.294 0.000 1.047 194 E CA 0.515 56.676 56.400 -0.398 0.000 0.867 194 E CB 0.008 29.566 29.700 -0.236 0.000 0.858 194 E HN 0.264 nan 8.360 nan 0.000 0.513 195 K N 1.192 121.419 120.400 -0.288 0.000 2.440 195 K HA 0.182 4.510 4.320 0.013 0.000 0.206 195 K C -0.130 176.324 176.600 -0.243 0.000 1.025 195 K CA -0.142 56.023 56.287 -0.204 0.000 1.135 195 K CB 1.310 33.741 32.500 -0.115 0.000 0.856 195 K HN 0.005 nan 8.250 nan 0.000 0.502 196 V N 2.762 122.462 119.914 -0.356 0.000 2.157 196 V HA 0.034 4.162 4.120 0.013 0.000 0.241 196 V C -0.197 175.756 176.094 -0.235 0.000 1.349 196 V CA -0.160 61.934 62.300 -0.343 0.000 1.319 196 V CB -0.776 30.780 31.823 -0.445 0.000 1.421 196 V HN 0.070 nan 8.190 nan 0.000 0.501 197 L N 3.527 124.654 121.223 -0.160 0.000 2.406 197 L HA 0.950 5.297 4.340 0.013 0.000 0.272 197 L C 0.282 177.114 176.870 -0.064 0.000 0.980 197 L CA 0.948 55.720 54.840 -0.113 0.000 0.831 197 L CB 1.645 43.646 42.059 -0.097 0.000 1.253 197 L HN 0.424 nan 8.230 nan 0.000 0.406 198 G N 1.313 110.091 108.800 -0.036 0.000 3.118 198 G HA2 0.055 4.022 3.960 0.013 0.000 0.105 198 G HA3 0.055 4.022 3.960 0.013 0.000 0.105 198 G C -0.095 174.852 174.900 0.078 0.000 1.918 198 G CA 0.144 45.251 45.100 0.013 0.000 1.038 198 G HN 0.856 nan 8.290 nan 0.000 0.293 199 S N 1.948 117.703 115.700 0.092 0.000 3.667 199 S HA -0.101 4.377 4.470 0.013 0.000 0.405 199 S C -2.150 172.598 174.600 0.247 0.000 0.913 199 S CA 0.844 59.168 58.200 0.208 0.000 1.288 199 S CB -1.324 62.246 63.200 0.616 0.000 0.905 199 S HN 0.632 nan 8.310 nan 0.000 0.550 200 P HA 0.204 nan 4.420 nan 0.000 0.271 200 P C 1.064 178.471 177.300 0.178 0.000 1.233 200 P CA -0.433 62.751 63.100 0.140 0.000 0.789 200 P CB 0.475 32.233 31.700 0.097 0.000 0.951 201 E N 0.630 120.923 120.200 0.154 0.000 2.267 201 E HA -0.262 4.095 4.350 0.013 0.000 0.197 201 E C 1.627 178.319 176.600 0.153 0.000 0.998 201 E CA 1.141 57.645 56.400 0.172 0.000 0.830 201 E CB -0.131 29.638 29.700 0.115 0.000 0.751 201 E HN 0.651 nan 8.360 nan 0.000 0.491 202 E N 0.812 121.081 120.200 0.115 0.000 2.130 202 E HA -0.218 4.139 4.350 0.013 0.000 0.196 202 E C 2.027 178.683 176.600 0.092 0.000 0.998 202 E CA 1.642 58.094 56.400 0.087 0.000 0.806 202 E CB -0.334 29.406 29.700 0.067 0.000 0.738 202 E HN 0.105 nan 8.360 nan 0.000 0.459 203 V N 1.004 120.988 119.914 0.116 0.000 2.323 203 V HA -0.202 3.925 4.120 0.013 0.000 0.244 203 V C 2.376 178.584 176.094 0.189 0.000 1.041 203 V CA 1.444 63.795 62.300 0.085 0.000 1.025 203 V CB -0.559 31.298 31.823 0.057 0.000 0.656 203 V HN 0.205 nan 8.190 nan 0.000 0.451 204 L N 2.108 123.534 121.223 0.337 0.000 1.970 204 L HA -0.185 4.163 4.340 0.013 0.000 0.212 204 L C 1.827 178.837 176.870 0.235 0.000 1.071 204 L CA 2.472 57.597 54.840 0.474 0.000 0.751 204 L CB -1.042 41.343 42.059 0.543 0.000 0.889 204 L HN 0.684 nan 8.230 nan 0.000 0.432 205 D N -0.767 119.727 120.400 0.157 0.000 2.489 205 D HA -0.079 4.568 4.640 0.013 0.000 0.264 205 D C 0.534 176.883 176.300 0.083 0.000 1.294 205 D CA 0.440 54.497 54.000 0.096 0.000 0.938 205 D CB -0.321 40.522 40.800 0.072 0.000 0.985 205 D HN 0.464 nan 8.370 nan 0.000 0.492 206 R N -1.200 119.360 120.500 0.100 0.000 2.487 206 R HA 0.154 4.501 4.340 0.013 0.000 0.237 206 R C -0.867 175.479 176.300 0.077 0.000 0.629 206 R CA -0.230 55.912 56.100 0.070 0.000 0.861 206 R CB 0.355 30.684 30.300 0.048 0.000 1.381 206 R HN 0.120 nan 8.270 nan 0.000 0.558 207 T N 0.101 114.726 114.554 0.117 0.000 2.733 207 T HA 0.114 4.471 4.350 0.013 0.000 0.312 207 T C -1.854 172.950 174.700 0.173 0.000 1.590 207 T CA -1.032 61.151 62.100 0.138 0.000 1.005 207 T CB 2.227 71.194 68.868 0.164 0.000 1.528 207 T HN 0.176 nan 8.240 nan 0.000 0.496 208 D N 0.690 121.201 120.400 0.186 0.000 2.210 208 D HA 0.251 4.898 4.640 0.013 0.000 0.249 208 D C 1.348 177.794 176.300 0.243 0.000 1.062 208 D CA -0.701 53.414 54.000 0.192 0.000 0.891 208 D CB 1.721 42.643 40.800 0.204 0.000 1.186 208 D HN 0.440 nan 8.370 nan 0.000 0.432 209 I N 1.298 121.947 120.570 0.131 0.000 2.285 209 I HA -0.384 3.793 4.170 0.013 0.000 0.253 209 I C 1.811 178.020 176.117 0.153 0.000 1.104 209 I CA 1.839 63.178 61.300 0.065 0.000 1.372 209 I CB -0.315 37.598 38.000 -0.145 0.000 1.057 209 I HN 0.433 nan 8.210 nan 0.000 0.431 210 H N -0.590 118.591 119.070 0.184 0.000 2.363 210 H HA -0.035 4.529 4.556 0.013 0.000 0.301 210 H C 2.147 177.625 175.328 0.249 0.000 1.074 210 H CA 1.886 58.029 56.048 0.159 0.000 1.354 210 H CB -0.542 29.270 29.762 0.082 0.000 1.397 210 H HN 0.396 nan 8.280 nan 0.000 0.516 211 T N 1.396 116.188 114.554 0.396 0.000 2.812 211 T HA -0.124 4.233 4.350 0.013 0.000 0.264 211 T C 1.860 176.826 174.700 0.444 0.000 1.042 211 T CA 0.736 63.072 62.100 0.392 0.000 1.140 211 T CB -0.653 68.410 68.868 0.325 0.000 0.870 211 T HN 0.194 nan 8.240 nan 0.000 0.445 212 F N 1.778 121.906 119.950 0.297 0.000 2.085 212 F HA -0.315 4.220 4.527 0.013 0.000 0.299 212 F C 2.324 178.336 175.800 0.353 0.000 1.096 212 F CA 1.895 60.090 58.000 0.325 0.000 1.227 212 F CB -0.320 38.841 39.000 0.268 0.000 0.983 212 F HN 0.235 nan 8.300 nan 0.000 0.482 213 H N -0.530 118.849 119.070 0.515 0.000 2.389 213 H HA -0.005 4.559 4.556 0.013 0.000 0.299 213 H C 2.148 177.611 175.328 0.225 0.000 1.081 213 H CA 1.509 57.770 56.048 0.355 0.000 1.345 213 H CB -0.081 29.830 29.762 0.250 0.000 1.393 213 H HN 0.003 nan 8.280 nan 0.000 0.520 214 R N -0.271 120.417 120.500 0.313 0.000 2.280 214 R HA -0.050 4.297 4.340 0.013 0.000 0.207 214 R C 1.887 178.247 176.300 0.100 0.000 1.043 214 R CA 0.441 56.666 56.100 0.208 0.000 1.006 214 R CB -0.663 29.710 30.300 0.122 0.000 0.885 214 R HN 0.403 nan 8.270 nan 0.000 0.467 215 F N -0.180 119.545 119.950 -0.376 0.000 2.118 215 F HA -0.210 4.325 4.527 0.013 0.000 0.293 215 F C 1.599 177.011 175.800 -0.647 0.000 1.102 215 F CA 1.119 58.490 58.000 -1.049 0.000 1.247 215 F CB -0.105 38.305 39.000 -0.983 0.000 1.017 215 F HN -0.103 nan 8.300 nan 0.000 0.475 216 Y N 0.631 120.602 120.300 -0.550 0.000 2.163 216 Y HA -0.272 4.285 4.550 0.013 0.000 0.288 216 Y C 2.675 178.396 175.900 -0.297 0.000 1.136 216 Y CA 1.811 59.591 58.100 -0.533 0.000 1.147 216 Y CB -1.139 37.069 38.460 -0.420 0.000 0.987 216 Y HN 0.189 nan 8.280 nan 0.000 0.509 217 Q N -0.491 119.335 119.800 0.043 0.000 2.248 217 Q HA -0.292 4.055 4.340 0.013 0.000 0.208 217 Q C 2.017 178.089 176.000 0.120 0.000 0.984 217 Q CA 1.865 57.745 55.803 0.129 0.000 0.875 217 Q CB -0.430 28.471 28.738 0.272 0.000 0.910 217 Q HN 0.661 nan 8.270 nan 0.000 0.433 218 Y N 0.819 121.130 120.300 0.019 0.000 2.109 218 Y HA -0.187 4.370 4.550 0.012 0.000 0.285 218 Y C 1.803 177.639 175.900 -0.106 0.000 1.131 218 Y CA 1.754 59.847 58.100 -0.011 0.000 1.121 218 Y CB -0.582 37.877 38.460 -0.001 0.000 0.987 218 Y HN 0.092 nan 8.280 nan 0.000 0.495 219 L N 0.516 121.347 121.223 -0.653 0.000 2.051 219 L HA -0.302 4.045 4.340 0.013 0.000 0.214 219 L C 2.805 179.430 176.870 -0.408 0.000 1.076 219 L CA 1.539 56.001 54.840 -0.629 0.000 0.758 219 L CB -1.303 40.410 42.059 -0.576 0.000 0.890 219 L HN 0.383 nan 8.230 nan 0.000 0.433 220 A N -0.851 121.812 122.820 -0.262 0.000 1.902 220 A HA -0.275 4.053 4.320 0.013 0.000 0.217 220 A C 2.124 179.624 177.584 -0.140 0.000 1.181 220 A CA 1.910 53.852 52.037 -0.158 0.000 0.623 220 A CB -0.864 18.081 19.000 -0.091 0.000 0.818 220 A HN 0.542 nan 8.150 nan 0.000 0.443 221 H N -1.196 117.738 119.070 -0.226 0.000 2.357 221 H HA -0.054 4.509 4.556 0.012 0.000 0.301 221 H C 2.529 177.733 175.328 -0.207 0.000 1.082 221 H CA 1.485 57.422 56.048 -0.186 0.000 1.342 221 H CB 0.102 29.752 29.762 -0.187 0.000 1.389 221 H HN 0.490 nan 8.280 nan 0.000 0.511 222 S N -0.169 115.409 115.700 -0.203 0.000 2.382 222 S HA -0.137 4.341 4.470 0.013 0.000 0.228 222 S C 1.945 176.617 174.600 0.120 0.000 1.027 222 S CA 1.309 59.431 58.200 -0.130 0.000 0.991 222 S CB -0.085 62.812 63.200 -0.505 0.000 0.823 222 S HN 0.397 nan 8.310 nan 0.000 0.469 223 K N 0.111 120.485 120.400 -0.043 0.000 2.103 223 K HA -0.023 4.305 4.320 0.013 0.000 0.204 223 K C 2.549 179.172 176.600 0.038 0.000 1.052 223 K CA 1.046 57.321 56.287 -0.020 0.000 0.945 223 K CB -0.126 32.307 32.500 -0.112 0.000 0.722 223 K HN 0.336 nan 8.250 nan 0.000 0.443 224 Q N 0.374 120.166 119.800 -0.014 0.000 1.967 224 Q HA -0.153 4.195 4.340 0.013 0.000 0.202 224 Q C 2.435 178.448 176.000 0.021 0.000 0.985 224 Q CA 1.851 57.636 55.803 -0.030 0.000 0.839 224 Q CB -1.015 27.653 28.738 -0.117 0.000 0.906 224 Q HN 0.333 nan 8.270 nan 0.000 0.423 225 V N -1.416 118.527 119.914 0.049 0.000 2.324 225 V HA -0.269 3.859 4.120 0.013 0.000 0.250 225 V C 2.139 178.235 176.094 0.003 0.000 1.060 225 V CA 1.919 64.241 62.300 0.037 0.000 1.042 225 V CB -1.142 30.715 31.823 0.057 0.000 0.650 225 V HN 0.107 nan 8.190 nan 0.000 0.450 226 F N 1.077 121.036 119.950 0.015 0.000 2.075 226 F HA -0.045 4.490 4.527 0.012 0.000 0.297 226 F C 2.852 178.643 175.800 -0.016 0.000 1.113 226 F CA 2.400 60.405 58.000 0.008 0.000 1.218 226 F CB -0.457 38.522 39.000 -0.035 0.000 0.984 226 F HN 0.061 nan 8.300 nan 0.000 0.472 227 R N 1.534 122.125 120.500 0.151 0.000 2.355 227 R HA -0.177 4.170 4.340 0.013 0.000 0.219 227 R C 0.907 177.227 176.300 0.032 0.000 1.107 227 R CA 1.895 58.025 56.100 0.049 0.000 1.021 227 R CB -0.502 29.804 30.300 0.009 0.000 0.852 227 R HN 0.613 nan 8.270 nan 0.000 0.475 228 E N -2.614 117.607 120.200 0.035 0.000 2.641 228 E HA 0.190 4.548 4.350 0.013 0.000 0.224 228 E C 0.714 177.318 176.600 0.006 0.000 0.951 228 E CA 0.351 56.759 56.400 0.014 0.000 1.102 228 E CB 0.690 30.386 29.700 -0.006 0.000 1.091 228 E HN 0.217 nan 8.360 nan 0.000 0.507 229 A N 1.048 123.875 122.820 0.013 0.000 2.425 229 A HA 0.614 4.941 4.320 0.013 0.000 0.201 229 A C 1.038 178.647 177.584 0.042 0.000 1.431 229 A CA 0.249 52.276 52.037 -0.017 0.000 1.066 229 A CB 0.436 19.385 19.000 -0.084 0.000 1.318 229 A HN 0.240 nan 8.150 nan 0.000 0.534 230 A N 0.787 123.680 122.820 0.122 0.000 2.566 230 A HA 0.367 4.694 4.320 0.013 0.000 0.245 230 A C 0.203 177.987 177.584 0.333 0.000 1.056 230 A CA 0.513 52.709 52.037 0.266 0.000 0.757 230 A CB -0.228 18.993 19.000 0.368 0.000 0.979 230 A HN 0.562 nan 8.150 nan 0.000 0.508 231 Q N 1.168 121.103 119.800 0.226 0.000 2.241 231 Q HA 0.283 4.631 4.340 0.013 0.000 0.254 231 Q C -0.423 175.563 176.000 -0.023 0.000 0.917 231 Q CA -0.665 55.169 55.803 0.051 0.000 0.919 231 Q CB 1.080 29.840 28.738 0.037 0.000 1.237 231 Q HN 0.910 nan 8.270 nan 0.000 0.434 232 N N 2.093 120.551 118.700 -0.402 0.000 2.514 232 N HA 0.156 4.904 4.740 0.013 0.000 0.277 232 N C -2.411 172.977 175.510 -0.204 0.000 1.126 232 N CA -1.280 51.547 53.050 -0.373 0.000 0.978 232 N CB 0.753 38.858 38.487 -0.636 0.000 1.106 232 N HN 0.185 nan 8.380 nan 0.000 0.461 233 P HA -0.309 nan 4.420 nan 0.000 0.219 233 P C 0.558 177.740 177.300 -0.197 0.000 1.153 233 P CA 1.703 64.685 63.100 -0.196 0.000 0.865 233 P CB 0.093 31.562 31.700 -0.386 0.000 0.788 234 E N -0.151 119.870 120.200 -0.299 0.000 2.082 234 E HA -0.288 4.070 4.350 0.013 0.000 0.215 234 E C 1.904 178.470 176.600 -0.056 0.000 1.048 234 E CA 1.869 58.184 56.400 -0.142 0.000 0.869 234 E CB -0.785 28.838 29.700 -0.128 0.000 0.773 234 E HN 0.442 nan 8.360 nan 0.000 0.466 235 E N 0.655 120.816 120.200 -0.066 0.000 2.051 235 E HA -0.144 4.214 4.350 0.013 0.000 0.192 235 E C 2.268 178.884 176.600 0.028 0.000 0.991 235 E CA 1.100 57.488 56.400 -0.020 0.000 0.799 235 E CB -0.220 29.461 29.700 -0.033 0.000 0.748 235 E HN 0.023 nan 8.360 nan 0.000 0.449 236 V N 1.430 121.369 119.914 0.043 0.000 2.278 236 V HA -0.360 3.767 4.120 0.013 0.000 0.251 236 V C 2.287 178.528 176.094 0.246 0.000 1.062 236 V CA 2.090 64.468 62.300 0.130 0.000 1.038 236 V CB -0.844 31.064 31.823 0.143 0.000 0.646 236 V HN 0.415 nan 8.190 nan 0.000 0.447 237 A N -0.950 121.962 122.820 0.153 0.000 1.969 237 A HA -0.177 4.150 4.320 0.013 0.000 0.218 237 A C 2.167 179.824 177.584 0.122 0.000 1.169 237 A CA 1.457 53.565 52.037 0.118 0.000 0.635 237 A CB -0.388 18.612 19.000 0.001 0.000 0.810 237 A HN 0.538 nan 8.150 nan 0.000 0.445 238 E N 0.104 120.350 120.200 0.075 0.000 2.118 238 E HA -0.135 4.223 4.350 0.013 0.000 0.195 238 E C 2.204 178.838 176.600 0.057 0.000 0.992 238 E CA 1.389 57.817 56.400 0.047 0.000 0.804 238 E CB -0.617 29.099 29.700 0.027 0.000 0.741 238 E HN 0.442 nan 8.360 nan 0.000 0.458 239 V N 0.852 120.813 119.914 0.078 0.000 2.287 239 V HA -0.252 3.875 4.120 0.013 0.000 0.248 239 V C 2.174 178.232 176.094 -0.060 0.000 1.053 239 V CA 1.756 64.062 62.300 0.009 0.000 1.027 239 V CB -0.805 31.006 31.823 -0.021 0.000 0.646 239 V HN 0.095 nan 8.190 nan 0.000 0.447 240 F N -0.284 119.592 119.950 -0.123 0.000 2.120 240 F HA -0.226 4.306 4.527 0.008 0.000 0.300 240 F C 2.135 177.814 175.800 -0.202 0.000 1.095 240 F CA 1.770 59.667 58.000 -0.171 0.000 1.249 240 F CB -0.680 38.236 39.000 -0.140 0.000 0.995 240 F HN 0.067 nan 8.300 nan 0.000 0.480 241 L N -0.543 120.699 121.223 0.032 0.000 2.017 241 L HA -0.227 4.120 4.340 0.013 0.000 0.208 241 L C 2.435 179.262 176.870 -0.072 0.000 1.073 241 L CA 1.983 56.794 54.840 -0.049 0.000 0.745 241 L CB -1.154 40.879 42.059 -0.044 0.000 0.894 241 L HN 0.106 nan 8.230 nan 0.000 0.432 242 T N -0.441 114.065 114.554 -0.080 0.000 2.685 242 T HA -0.314 4.044 4.350 0.013 0.000 0.268 242 T C 1.896 176.459 174.700 -0.229 0.000 1.034 242 T CA 1.458 63.503 62.100 -0.092 0.000 1.149 242 T CB -0.597 68.248 68.868 -0.037 0.000 0.860 242 T HN 0.468 nan 8.240 nan 0.000 0.449 243 A N 2.460 124.983 122.820 -0.495 0.000 1.828 243 A HA 0.001 4.328 4.320 0.013 0.000 0.215 243 A C 2.289 179.667 177.584 -0.344 0.000 1.203 243 A CA 1.825 53.372 52.037 -0.817 0.000 0.614 243 A CB -0.975 17.404 19.000 -1.036 0.000 0.844 243 A HN 0.575 nan 8.150 nan 0.000 0.445 244 L N -0.520 120.585 121.223 -0.196 0.000 2.450 244 L HA -0.081 4.267 4.340 0.013 0.000 0.225 244 L C 2.082 178.945 176.870 -0.011 0.000 1.145 244 L CA 2.393 57.195 54.840 -0.063 0.000 0.801 244 L CB -0.878 41.183 42.059 0.004 0.000 0.924 244 L HN 0.525 nan 8.230 nan 0.000 0.447 245 R N 1.347 121.831 120.500 -0.027 0.000 2.080 245 R HA 0.224 4.572 4.340 0.013 0.000 0.222 245 R C 1.148 177.447 176.300 -0.002 0.000 1.107 245 R CA 0.693 56.801 56.100 0.013 0.000 0.980 245 R CB -0.271 30.041 30.300 0.020 0.000 0.879 245 R HN 0.410 nan 8.270 nan 0.000 0.439 246 A N 2.300 125.106 122.820 -0.023 0.000 2.520 246 A HA 0.188 4.516 4.320 0.013 0.000 0.245 246 A C -1.790 175.767 177.584 -0.045 0.000 1.072 246 A CA -1.222 50.811 52.037 -0.007 0.000 0.761 246 A CB 0.387 19.412 19.000 0.042 0.000 1.004 246 A HN 0.265 nan 8.150 nan 0.000 0.499 247 P HA -0.161 nan 4.420 nan 0.000 0.214 247 P C -0.095 177.130 177.300 -0.125 0.000 1.169 247 P CA 1.623 64.703 63.100 -0.034 0.000 0.908 247 P CB 0.072 31.771 31.700 -0.002 0.000 0.791 248 K N -0.273 120.055 120.400 -0.120 0.000 2.473 248 K HA 0.373 4.701 4.320 0.013 0.000 0.246 248 K C -2.671 173.837 176.600 -0.154 0.000 1.011 248 K CA -1.984 54.170 56.287 -0.222 0.000 0.984 248 K CB 0.710 33.188 32.500 -0.037 0.000 1.250 248 K HN 0.144 nan 8.250 nan 0.000 0.454 249 P HA 0.034 nan 4.420 nan 0.000 0.278 249 P C 0.050 177.413 177.300 0.105 0.000 1.238 249 P CA -0.078 63.057 63.100 0.059 0.000 0.794 249 P CB 0.816 32.521 31.700 0.008 0.000 0.955 250 T N -0.298 114.340 114.554 0.141 0.000 2.788 250 T HA 0.062 4.420 4.350 0.013 0.000 0.287 250 T C 1.218 175.933 174.700 0.025 0.000 1.007 250 T CA -0.698 61.396 62.100 -0.009 0.000 1.005 250 T CB 0.269 69.028 68.868 -0.182 0.000 1.012 250 T HN 0.220 nan 8.240 nan 0.000 0.530 251 L N -0.494 120.714 121.223 -0.024 0.000 2.275 251 L HA 0.243 4.591 4.340 0.013 0.000 0.215 251 L C 1.141 177.959 176.870 -0.087 0.000 1.119 251 L CA 1.484 56.308 54.840 -0.027 0.000 0.790 251 L CB -0.703 41.336 42.059 -0.033 0.000 0.919 251 L HN 0.745 nan 8.230 nan 0.000 0.443 252 R N -0.758 119.628 120.500 -0.191 0.000 2.510 252 R HA 0.285 4.633 4.340 0.013 0.000 0.294 252 R C -1.774 174.171 176.300 -0.591 0.000 1.056 252 R CA -0.590 55.287 56.100 -0.373 0.000 0.918 252 R CB 0.830 30.862 30.300 -0.447 0.000 1.187 252 R HN -0.007 nan 8.270 nan 0.000 0.437 253 Y N 3.572 123.565 120.300 -0.511 0.000 2.342 253 Y HA 0.416 4.971 4.550 0.009 0.000 0.334 253 Y C -0.529 175.047 175.900 -0.540 0.000 1.067 253 Y CA -0.370 57.487 58.100 -0.405 0.000 1.128 253 Y CB 1.260 39.558 38.460 -0.271 0.000 1.200 253 Y HN 0.400 nan 8.280 nan 0.000 0.464 254 F N 1.110 121.064 119.950 0.006 0.000 2.361 254 F HA 0.203 4.735 4.527 0.009 0.000 0.364 254 F C 1.327 177.140 175.800 0.021 0.000 1.117 254 F CA -0.908 57.094 58.000 0.004 0.000 1.071 254 F CB 1.539 40.528 39.000 -0.019 0.000 1.188 254 F HN 0.565 nan 8.300 nan 0.000 0.464 255 T N -1.877 112.777 114.554 0.168 0.000 2.962 255 T HA -0.026 4.331 4.350 0.013 0.000 0.270 255 T C 0.733 175.496 174.700 0.105 0.000 1.088 255 T CA 1.184 63.351 62.100 0.112 0.000 1.127 255 T CB -0.120 68.799 68.868 0.084 0.000 0.883 255 T HN 0.560 nan 8.240 nan 0.000 0.493 256 T N -0.569 114.062 114.554 0.128 0.000 2.894 256 T HA 0.360 4.718 4.350 0.013 0.000 0.309 256 T C -0.345 174.358 174.700 0.005 0.000 1.208 256 T CA -0.726 61.399 62.100 0.041 0.000 1.016 256 T CB 2.148 71.015 68.868 -0.001 0.000 1.192 256 T HN 0.079 nan 8.240 nan 0.000 0.491 257 E N 1.398 121.554 120.200 -0.074 0.000 2.474 257 E HA 0.131 4.488 4.350 0.013 0.000 0.195 257 E C 1.875 178.363 176.600 -0.188 0.000 1.039 257 E CA -0.254 56.069 56.400 -0.128 0.000 0.881 257 E CB 0.239 29.874 29.700 -0.108 0.000 0.970 257 E HN 0.512 nan 8.360 nan 0.000 0.486 258 R N -0.161 120.164 120.500 -0.291 0.000 2.170 258 R HA -0.135 4.213 4.340 0.013 0.000 0.242 258 R C 1.088 177.043 176.300 -0.576 0.000 1.145 258 R CA 1.273 57.070 56.100 -0.505 0.000 0.984 258 R CB 0.009 29.843 30.300 -0.777 0.000 0.869 258 R HN 0.157 nan 8.270 nan 0.000 0.455 259 F N -1.260 118.661 119.950 -0.048 0.000 2.678 259 F HA 0.117 4.652 4.527 0.014 0.000 0.305 259 F C 1.721 177.478 175.800 -0.072 0.000 1.090 259 F CA -0.458 57.520 58.000 -0.037 0.000 1.272 259 F CB 0.205 39.205 39.000 -0.000 0.000 1.060 259 F HN -0.086 nan 8.300 nan 0.000 0.576 260 L N 1.039 122.245 121.223 -0.029 0.000 2.043 260 L HA -0.173 4.174 4.340 0.013 0.000 0.212 260 L C -0.559 176.282 176.870 -0.048 0.000 1.075 260 L CA 1.809 56.575 54.840 -0.123 0.000 0.752 260 L CB -1.299 40.624 42.059 -0.226 0.000 0.891 260 L HN 0.053 nan 8.230 nan 0.000 0.432 261 P HA -0.171 nan 4.420 nan 0.000 0.218 261 P C 1.668 178.996 177.300 0.047 0.000 1.149 261 P CA 1.012 64.112 63.100 0.001 0.000 0.817 261 P CB 0.127 31.824 31.700 -0.006 0.000 0.785 262 L N -0.449 120.832 121.223 0.097 0.000 2.046 262 L HA -0.135 4.212 4.340 0.013 0.000 0.208 262 L C 1.995 178.971 176.870 0.176 0.000 1.077 262 L CA 1.672 56.601 54.840 0.148 0.000 0.747 262 L CB -1.137 41.048 42.059 0.210 0.000 0.896 262 L HN -0.097 nan 8.230 nan 0.000 0.432 263 L N -3.926 117.370 121.223 0.121 0.000 2.341 263 L HA 0.079 4.426 4.340 0.013 0.000 0.214 263 L C 2.486 179.377 176.870 0.035 0.000 1.115 263 L CA 0.910 55.794 54.840 0.073 0.000 0.820 263 L CB -0.879 41.193 42.059 0.022 0.000 0.944 263 L HN -0.028 nan 8.230 nan 0.000 0.452 264 R N 1.080 121.592 120.500 0.021 0.000 2.073 264 R HA -0.152 4.196 4.340 0.013 0.000 0.234 264 R C 2.238 178.555 176.300 0.029 0.000 1.134 264 R CA 2.418 58.520 56.100 0.003 0.000 0.952 264 R CB -0.683 29.611 30.300 -0.010 0.000 0.850 264 R HN 0.673 nan 8.270 nan 0.000 0.433 265 M N 0.204 119.838 119.600 0.057 0.000 2.082 265 M HA -0.250 4.238 4.480 0.013 0.000 0.258 265 M C 2.340 178.692 176.300 0.086 0.000 1.071 265 M CA 2.136 57.480 55.300 0.074 0.000 1.103 265 M CB -0.500 32.161 32.600 0.101 0.000 1.307 265 M HN -0.002 nan 8.290 nan 0.000 0.409 266 R N 0.466 121.036 120.500 0.117 0.000 2.159 266 R HA -0.262 4.086 4.340 0.013 0.000 0.252 266 R C 2.325 178.644 176.300 0.032 0.000 1.144 266 R CA 2.556 58.701 56.100 0.076 0.000 0.961 266 R CB -1.019 29.288 30.300 0.011 0.000 0.877 266 R HN 0.659 nan 8.270 nan 0.000 0.444 267 L N 1.208 122.443 121.223 0.020 0.000 1.978 267 L HA -0.197 4.151 4.340 0.013 0.000 0.218 267 L C 1.465 178.344 176.870 0.014 0.000 1.075 267 L CA 2.324 57.169 54.840 0.009 0.000 0.767 267 L CB -0.836 41.224 42.059 0.002 0.000 0.890 267 L HN 0.137 nan 8.230 nan 0.000 0.434 268 D N -0.054 120.359 120.400 0.021 0.000 2.644 268 D HA -0.003 4.644 4.640 0.013 0.000 0.252 268 D C -0.656 175.660 176.300 0.027 0.000 1.254 268 D CA 0.355 54.368 54.000 0.020 0.000 0.884 268 D CB -0.588 40.224 40.800 0.019 0.000 1.034 268 D HN 0.556 nan 8.370 nan 0.000 0.473 269 D N -0.466 119.951 120.400 0.029 0.000 2.354 269 D HA 0.106 4.754 4.640 0.013 0.000 0.230 269 D C -1.681 174.635 176.300 0.026 0.000 1.361 269 D CA -0.983 53.037 54.000 0.033 0.000 0.992 269 D CB 1.539 42.370 40.800 0.052 0.000 1.409 269 D HN -0.119 nan 8.370 nan 0.000 0.573 270 P HA -0.124 nan 4.420 nan 0.000 0.217 270 P C 1.274 178.583 177.300 0.016 0.000 1.151 270 P CA 0.743 63.852 63.100 0.014 0.000 0.828 270 P CB 0.135 31.842 31.700 0.011 0.000 0.788 271 S N -0.635 115.077 115.700 0.020 0.000 2.500 271 S HA 0.031 4.509 4.470 0.013 0.000 0.239 271 S C 1.882 176.500 174.600 0.030 0.000 0.989 271 S CA 1.027 59.240 58.200 0.022 0.000 0.951 271 S CB -1.804 61.410 63.200 0.024 0.000 0.759 271 S HN 0.370 nan 8.310 nan 0.000 0.523 272 G N 0.390 109.213 108.800 0.038 0.000 2.200 272 G HA2 -0.323 3.644 3.960 0.013 0.000 0.267 272 G HA3 -0.323 3.644 3.960 0.013 0.000 0.267 272 G C 0.883 175.840 174.900 0.096 0.000 0.993 272 G CA 0.738 45.869 45.100 0.051 0.000 0.701 272 G HN 0.671 nan 8.290 nan 0.000 0.524 273 S N -0.228 115.521 115.700 0.081 0.000 2.458 273 S HA 0.015 4.493 4.470 0.013 0.000 0.223 273 S C 2.148 176.806 174.600 0.096 0.000 1.019 273 S CA 0.743 58.993 58.200 0.084 0.000 0.937 273 S CB -0.122 63.108 63.200 0.050 0.000 0.788 273 S HN 0.514 nan 8.310 nan 0.000 0.511 274 N N 1.383 120.141 118.700 0.096 0.000 2.084 274 N HA -0.109 4.639 4.740 0.013 0.000 0.190 274 N C 1.401 176.982 175.510 0.118 0.000 1.030 274 N CA 1.287 54.390 53.050 0.087 0.000 0.849 274 N CB -0.548 37.987 38.487 0.080 0.000 1.012 274 N HN 0.567 nan 8.380 nan 0.000 0.423 275 Y N 1.583 121.903 120.300 0.033 0.000 2.114 275 Y HA -0.178 4.379 4.550 0.012 0.000 0.284 275 Y C 2.152 178.082 175.900 0.051 0.000 1.143 275 Y CA 1.281 59.404 58.100 0.040 0.000 1.135 275 Y CB -0.346 38.139 38.460 0.040 0.000 0.980 275 Y HN -0.183 nan 8.280 nan 0.000 0.499 276 V N -0.029 120.094 119.914 0.348 0.000 2.453 276 V HA -0.374 3.753 4.120 0.013 0.000 0.252 276 V C 2.235 178.383 176.094 0.090 0.000 1.068 276 V CA 2.325 64.761 62.300 0.227 0.000 1.070 276 V CB -1.239 30.698 31.823 0.190 0.000 0.664 276 V HN 0.521 nan 8.190 nan 0.000 0.461 277 T N -0.102 114.484 114.554 0.052 0.000 2.668 277 T HA -0.054 4.303 4.350 0.013 0.000 0.258 277 T C 2.073 176.771 174.700 -0.003 0.000 1.051 277 T CA 1.568 63.679 62.100 0.019 0.000 1.155 277 T CB -0.419 68.456 68.868 0.012 0.000 0.864 277 T HN 0.580 nan 8.240 nan 0.000 0.413 278 A N 2.360 125.145 122.820 -0.058 0.000 1.848 278 A HA -0.152 4.176 4.320 0.013 0.000 0.217 278 A C 2.265 179.741 177.584 -0.179 0.000 1.220 278 A CA 1.885 53.858 52.037 -0.106 0.000 0.645 278 A CB -0.993 17.930 19.000 -0.129 0.000 0.842 278 A HN 0.365 nan 8.150 nan 0.000 0.451 279 M N -0.730 118.600 119.600 -0.450 0.000 2.419 279 M HA -0.160 4.328 4.480 0.013 0.000 0.260 279 M C 1.869 178.042 176.300 -0.212 0.000 1.073 279 M CA 1.679 56.699 55.300 -0.466 0.000 1.056 279 M CB -1.257 30.782 32.600 -0.935 0.000 1.394 279 M HN 0.744 nan 8.290 nan 0.000 0.444 280 H N -0.107 118.877 119.070 -0.142 0.000 2.329 280 H HA -0.028 4.536 4.556 0.013 0.000 0.306 280 H C 2.011 177.363 175.328 0.041 0.000 1.062 280 H CA 1.570 57.633 56.048 0.026 0.000 1.364 280 H CB -0.198 29.659 29.762 0.158 0.000 1.409 280 H HN 0.344 nan 8.280 nan 0.000 0.519 281 R N 0.857 121.543 120.500 0.311 0.000 2.139 281 R HA -0.159 4.189 4.340 0.013 0.000 0.243 281 R C 2.004 178.376 176.300 0.121 0.000 1.145 281 R CA 2.047 58.280 56.100 0.222 0.000 0.976 281 R CB -0.168 30.194 30.300 0.102 0.000 0.866 281 R HN 0.463 nan 8.270 nan 0.000 0.449 282 E N -0.556 119.644 120.200 0.001 0.000 2.442 282 E HA -0.025 4.332 4.350 0.013 0.000 0.195 282 E C 1.350 177.780 176.600 -0.283 0.000 1.030 282 E CA 0.196 56.563 56.400 -0.055 0.000 0.869 282 E CB 0.501 30.152 29.700 -0.081 0.000 0.857 282 E HN 0.217 nan 8.360 nan 0.000 0.505 283 V N 0.107 119.755 119.914 -0.443 0.000 2.672 283 V HA 0.103 4.230 4.120 0.013 0.000 0.242 283 V C 0.741 176.494 176.094 -0.567 0.000 1.059 283 V CA 0.674 62.453 62.300 -0.869 0.000 1.081 283 V CB -0.034 31.175 31.823 -1.022 0.000 0.752 283 V HN 0.092 nan 8.190 nan 0.000 0.472 284 F N 0.000 119.952 119.950 0.004 0.000 2.286 284 F HA 0.000 4.535 4.527 0.014 0.000 0.279 284 F CA 0.000 58.064 58.000 0.107 0.000 1.383 284 F CB 0.000 39.004 39.000 0.007 0.000 1.145 284 F HN 0.000 nan 8.300 nan 0.000 0.574