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 1fdu_1_D 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 AFMEKVLXXX DATA SEQUENCE XEVLDRTDIH TFHRFYQYLA LSKQVFREAA QNPEEVAEVF LTALRAPKPT DATA SEQUENCE LRYFTTERFL PLLRMRLDDP SGSNYVTAMH REVFG 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 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.029 0.000 0.831 2 R N 0.207 120.680 120.500 -0.046 0.000 2.043 2 R HA 0.222 4.563 4.340 0.002 0.000 0.221 2 R C 0.425 176.704 176.300 -0.035 0.000 1.196 2 R CA 1.764 57.836 56.100 -0.047 0.000 0.949 2 R CB -0.782 29.469 30.300 -0.081 0.000 0.838 2 R HN 0.665 nan 8.270 nan 0.000 0.446 3 T N 1.903 116.395 114.554 -0.104 0.000 2.825 3 T HA 0.101 4.452 4.350 0.002 0.000 0.270 3 T C -0.416 174.365 174.700 0.135 0.000 0.919 3 T CA -0.032 62.062 62.100 -0.011 0.000 1.159 3 T CB -0.013 68.790 68.868 -0.108 0.000 0.889 3 T HN -0.111 nan 8.240 nan 0.000 0.565 4 V N 5.943 125.941 119.914 0.141 0.000 2.446 4 V HA 0.105 4.226 4.120 0.002 0.000 0.276 4 V C 0.530 176.747 176.094 0.204 0.000 1.030 4 V CA -0.167 62.255 62.300 0.203 0.000 1.033 4 V CB 0.245 32.191 31.823 0.205 0.000 0.993 4 V HN 0.592 nan 8.190 nan 0.000 0.477 5 V N 6.740 126.786 119.914 0.220 0.000 2.630 5 V HA 0.585 4.706 4.120 0.002 0.000 0.305 5 V C -0.205 175.959 176.094 0.118 0.000 1.046 5 V CA -0.751 61.628 62.300 0.132 0.000 0.934 5 V CB 1.923 33.794 31.823 0.079 0.000 1.003 5 V HN 0.709 nan 8.190 nan 0.000 0.451 6 L N 5.165 126.385 121.223 -0.005 0.000 2.491 6 L HA 0.658 4.999 4.340 0.002 0.000 0.267 6 L C -1.354 175.432 176.870 -0.139 0.000 0.971 6 L CA -0.174 54.628 54.840 -0.063 0.000 0.857 6 L CB 1.174 43.130 42.059 -0.172 0.000 1.226 6 L HN 0.593 nan 8.230 nan 0.000 0.408 7 I N 3.383 123.891 120.570 -0.104 0.000 2.493 7 I HA 0.513 4.684 4.170 0.002 0.000 0.298 7 I C 0.509 176.568 176.117 -0.096 0.000 0.998 7 I CA -0.414 60.814 61.300 -0.119 0.000 1.137 7 I CB 2.280 40.191 38.000 -0.148 0.000 1.310 7 I HN 0.586 nan 8.210 nan 0.000 0.445 8 T N 0.650 115.155 114.554 -0.082 0.000 2.936 8 T HA 0.569 4.920 4.350 0.002 0.000 0.282 8 T C 0.823 175.500 174.700 -0.039 0.000 1.003 8 T CA -0.247 61.824 62.100 -0.049 0.000 1.005 8 T CB 1.457 70.307 68.868 -0.030 0.000 1.097 8 T HN 1.117 nan 8.240 nan 0.000 0.532 9 G N -0.382 108.409 108.800 -0.016 0.000 2.366 9 G HA2 -0.235 3.726 3.960 0.002 0.000 0.299 9 G HA3 -0.235 3.726 3.960 0.002 0.000 0.299 9 G C 0.571 175.452 174.900 -0.032 0.000 1.020 9 G CA 0.009 45.104 45.100 -0.007 0.000 1.026 9 G HN 0.986 nan 8.290 nan 0.000 0.512 10 C N 0.516 119.784 119.300 -0.055 0.000 2.697 10 C HA 0.246 4.707 4.460 0.002 0.000 0.267 10 C C 2.870 177.810 174.990 -0.083 0.000 1.278 10 C CA 0.683 59.647 59.018 -0.089 0.000 1.708 10 C CB -0.972 26.688 27.740 -0.134 0.000 1.860 10 C HN 0.986 nan 8.230 nan 0.000 0.589 11 S N 1.787 117.463 115.700 -0.041 0.000 2.383 11 S HA -0.096 4.375 4.470 0.002 0.000 0.229 11 S C 0.962 175.546 174.600 -0.026 0.000 1.030 11 S CA 1.695 59.878 58.200 -0.028 0.000 1.002 11 S CB -0.239 62.963 63.200 0.004 0.000 0.829 11 S HN 0.753 nan 8.310 nan 0.000 0.467 12 S N -1.172 114.526 115.700 -0.005 0.000 3.121 12 S HA 0.706 5.177 4.470 0.002 0.000 0.324 12 S C 1.116 175.755 174.600 0.066 0.000 1.192 12 S CA -0.179 58.036 58.200 0.025 0.000 0.937 12 S CB 0.386 63.621 63.200 0.057 0.000 1.336 12 S HN 1.438 nan 8.310 nan 0.000 0.664 13 G N 1.476 110.362 108.800 0.143 0.000 2.672 13 G HA2 -0.328 3.633 3.960 0.002 0.000 0.356 13 G HA3 -0.328 3.633 3.960 0.002 0.000 0.356 13 G C 0.987 176.017 174.900 0.216 0.000 1.312 13 G CA 1.095 46.307 45.100 0.187 0.000 0.980 13 G HN 1.187 nan 8.290 nan 0.000 0.540 14 I N 1.628 122.249 120.570 0.084 0.000 2.315 14 I HA -0.050 4.121 4.170 0.002 0.000 0.248 14 I C 3.122 179.188 176.117 -0.086 0.000 1.117 14 I CA 1.493 62.793 61.300 0.001 0.000 1.404 14 I CB -1.104 36.878 38.000 -0.031 0.000 1.071 14 I HN 0.565 nan 8.210 nan 0.000 0.419 15 G N 1.807 110.563 108.800 -0.074 0.000 2.545 15 G HA2 -0.280 3.681 3.960 0.002 0.000 0.217 15 G HA3 -0.280 3.681 3.960 0.002 0.000 0.217 15 G C 1.725 176.531 174.900 -0.157 0.000 1.218 15 G CA 0.902 45.922 45.100 -0.133 0.000 0.787 15 G HN 0.342 nan 8.290 nan 0.000 0.571 16 L N -0.354 120.790 121.223 -0.132 0.000 1.963 16 L HA -0.248 4.093 4.340 0.002 0.000 0.220 16 L C 2.867 179.560 176.870 -0.295 0.000 1.076 16 L CA 2.330 57.032 54.840 -0.230 0.000 0.772 16 L CB -0.537 41.374 42.059 -0.247 0.000 0.892 16 L HN 0.348 nan 8.230 nan 0.000 0.435 17 H N -0.759 118.234 119.070 -0.128 0.000 2.390 17 H HA -0.215 4.342 4.556 0.002 0.000 0.298 17 H C 2.101 177.321 175.328 -0.181 0.000 1.106 17 H CA 2.036 58.007 56.048 -0.129 0.000 1.297 17 H CB -0.125 29.583 29.762 -0.090 0.000 1.375 17 H HN 0.380 nan 8.280 nan 0.000 0.509 18 L N 0.779 121.903 121.223 -0.166 0.000 2.179 18 L HA 0.087 4.429 4.340 0.002 0.000 0.208 18 L C 2.489 179.193 176.870 -0.278 0.000 1.096 18 L CA 1.349 56.012 54.840 -0.295 0.000 0.779 18 L CB -0.527 41.207 42.059 -0.542 0.000 0.922 18 L HN 0.121 nan 8.230 nan 0.000 0.443 19 A N -0.294 122.373 122.820 -0.254 0.000 1.832 19 A HA -0.134 4.187 4.320 0.002 0.000 0.214 19 A C 2.293 179.742 177.584 -0.225 0.000 1.200 19 A CA 2.538 54.428 52.037 -0.246 0.000 0.610 19 A CB -1.418 17.429 19.000 -0.256 0.000 0.842 19 A HN 0.438 nan 8.150 nan 0.000 0.444 20 V N -1.088 118.693 119.914 -0.222 0.000 2.287 20 V HA -0.281 3.840 4.120 0.002 0.000 0.248 20 V C 2.430 178.444 176.094 -0.133 0.000 1.053 20 V CA 2.715 64.908 62.300 -0.177 0.000 1.027 20 V CB -1.215 30.503 31.823 -0.175 0.000 0.646 20 V HN 0.525 nan 8.190 nan 0.000 0.447 21 R N 0.693 121.115 120.500 -0.130 0.000 2.127 21 R HA -0.017 4.324 4.340 0.002 0.000 0.238 21 R C 2.026 178.239 176.300 -0.144 0.000 1.134 21 R CA 1.881 57.918 56.100 -0.105 0.000 0.975 21 R CB -0.878 29.369 30.300 -0.088 0.000 0.865 21 R HN 0.654 nan 8.270 nan 0.000 0.447 22 L N -0.687 120.396 121.223 -0.232 0.000 2.095 22 L HA 0.053 4.394 4.340 0.002 0.000 0.204 22 L C 2.450 179.254 176.870 -0.111 0.000 1.080 22 L CA 1.137 55.757 54.840 -0.367 0.000 0.759 22 L CB -0.534 41.181 42.059 -0.572 0.000 0.914 22 L HN 0.324 nan 8.230 nan 0.000 0.439 23 A N -0.184 122.589 122.820 -0.079 0.000 1.933 23 A HA -0.194 4.127 4.320 0.002 0.000 0.218 23 A C 2.361 179.959 177.584 0.023 0.000 1.175 23 A CA 1.904 53.935 52.037 -0.009 0.000 0.628 23 A CB -0.593 18.365 19.000 -0.071 0.000 0.814 23 A HN 0.492 nan 8.150 nan 0.000 0.444 24 S N -0.361 115.338 115.700 -0.002 0.000 2.593 24 S HA 0.079 4.550 4.470 0.002 0.000 0.217 24 S C 0.283 174.906 174.600 0.038 0.000 0.966 24 S CA 0.289 58.497 58.200 0.014 0.000 0.914 24 S CB -0.716 62.480 63.200 -0.007 0.000 0.776 24 S HN 0.495 nan 8.310 nan 0.000 0.523 25 D N 3.043 123.487 120.400 0.074 0.000 2.533 25 D HA 0.113 4.754 4.640 0.002 0.000 0.236 25 D C -1.445 174.909 176.300 0.089 0.000 1.137 25 D CA -1.303 52.761 54.000 0.106 0.000 0.867 25 D CB 0.849 41.797 40.800 0.246 0.000 1.170 25 D HN 0.033 nan 8.370 nan 0.000 0.474 26 P HA -0.175 nan 4.420 nan 0.000 0.222 26 P C 0.901 178.223 177.300 0.035 0.000 1.142 26 P CA 1.061 64.186 63.100 0.041 0.000 0.788 26 P CB -0.007 31.712 31.700 0.032 0.000 0.767 27 S N -1.763 113.965 115.700 0.046 0.000 2.478 27 S HA -0.052 4.419 4.470 0.002 0.000 0.222 27 S C 1.195 175.785 174.600 -0.017 0.000 1.008 27 S CA 0.175 58.379 58.200 0.007 0.000 0.928 27 S CB -0.721 62.474 63.200 -0.009 0.000 0.781 27 S HN 0.115 nan 8.310 nan 0.000 0.518 28 Q N 0.218 120.028 119.800 0.017 0.000 2.489 28 Q HA -0.152 4.189 4.340 0.002 0.000 0.259 28 Q C 0.667 176.627 176.000 -0.066 0.000 0.934 28 Q CA 0.825 56.630 55.803 0.004 0.000 1.131 28 Q CB -2.434 26.300 28.738 -0.006 0.000 1.472 28 Q HN 0.882 nan 8.270 nan 0.000 0.560 29 S N -1.381 114.195 115.700 -0.207 0.000 2.577 29 S HA 0.268 4.739 4.470 0.002 0.000 0.219 29 S C 0.035 174.326 174.600 -0.514 0.000 0.962 29 S CA -0.370 57.611 58.200 -0.365 0.000 0.921 29 S CB 0.236 63.139 63.200 -0.494 0.000 0.789 29 S HN 0.248 nan 8.310 nan 0.000 0.497 30 F N 2.566 122.509 119.950 -0.012 0.000 2.420 30 F HA 0.641 5.169 4.527 0.001 0.000 0.342 30 F C 0.163 175.947 175.800 -0.028 0.000 1.113 30 F CA -1.193 56.798 58.000 -0.016 0.000 1.059 30 F CB 1.506 40.489 39.000 -0.029 0.000 1.128 30 F HN -0.036 nan 8.300 nan 0.000 0.475 31 K N 2.782 123.281 120.400 0.165 0.000 2.307 31 K HA 0.691 5.012 4.320 0.002 0.000 0.263 31 K C -1.902 174.717 176.600 0.032 0.000 0.973 31 K CA -0.379 55.936 56.287 0.046 0.000 0.846 31 K CB 1.365 33.898 32.500 0.054 0.000 1.100 31 K HN 0.428 nan 8.250 nan 0.000 0.438 32 V N 5.804 125.659 119.914 -0.099 0.000 2.448 32 V HA 0.347 4.468 4.120 0.002 0.000 0.295 32 V C -1.167 174.784 176.094 -0.238 0.000 1.025 32 V CA -0.700 61.538 62.300 -0.103 0.000 0.859 32 V CB 1.044 32.797 31.823 -0.117 0.000 0.988 32 V HN 0.694 nan 8.190 nan 0.000 0.431 33 Y N 3.254 123.530 120.300 -0.041 0.000 2.931 33 Y HA 0.578 5.128 4.550 0.001 0.000 0.330 33 Y C 0.886 176.739 175.900 -0.079 0.000 1.115 33 Y CA -0.525 57.554 58.100 -0.035 0.000 1.283 33 Y CB 1.021 39.481 38.460 0.002 0.000 1.215 33 Y HN 0.708 nan 8.280 nan 0.000 0.534 34 A N 2.430 125.217 122.820 -0.056 0.000 2.473 34 A HA 0.259 4.580 4.320 0.002 0.000 0.282 34 A C 0.573 178.135 177.584 -0.037 0.000 1.163 34 A CA 0.083 52.056 52.037 -0.106 0.000 0.827 34 A CB -0.213 18.642 19.000 -0.241 0.000 1.098 34 A HN 0.536 nan 8.150 nan 0.000 0.515 35 T N 2.596 117.142 114.554 -0.013 0.000 2.909 35 T HA 0.591 4.942 4.350 0.002 0.000 0.289 35 T C -0.503 174.195 174.700 -0.004 0.000 1.005 35 T CA 0.191 62.299 62.100 0.014 0.000 1.084 35 T CB 0.241 69.113 68.868 0.006 0.000 0.975 35 T HN 0.433 nan 8.240 nan 0.000 0.509 36 L N 1.978 123.210 121.223 0.016 0.000 2.506 36 L HA 0.517 4.858 4.340 0.002 0.000 0.257 36 L C 1.249 178.137 176.870 0.030 0.000 0.964 36 L CA -0.623 54.225 54.840 0.014 0.000 0.836 36 L CB 1.664 43.730 42.059 0.012 0.000 1.384 36 L HN 0.469 nan 8.230 nan 0.000 0.410 37 R N 0.477 120.995 120.500 0.030 0.000 2.117 37 R HA -0.123 4.218 4.340 0.002 0.000 0.243 37 R C -0.385 175.938 176.300 0.037 0.000 1.143 37 R CA 1.733 57.854 56.100 0.035 0.000 0.968 37 R CB 0.223 30.545 30.300 0.036 0.000 0.863 37 R HN 0.762 nan 8.270 nan 0.000 0.444 38 D N -1.193 119.230 120.400 0.038 0.000 2.890 38 D HA 0.075 4.717 4.640 0.002 0.000 0.233 38 D C 0.422 176.751 176.300 0.048 0.000 1.306 38 D CA -0.328 53.696 54.000 0.041 0.000 0.929 38 D CB 1.375 42.196 40.800 0.036 0.000 1.512 38 D HN 0.008 nan 8.370 nan 0.000 0.568 39 L N 2.929 124.187 121.223 0.058 0.000 2.456 39 L HA 0.019 4.360 4.340 0.002 0.000 0.224 39 L C 2.010 178.927 176.870 0.078 0.000 1.148 39 L CA 0.625 55.512 54.840 0.078 0.000 0.825 39 L CB -0.030 42.086 42.059 0.094 0.000 0.937 39 L HN 0.292 nan 8.230 nan 0.000 0.450 40 K N -0.366 120.068 120.400 0.058 0.000 2.515 40 K HA -0.094 4.227 4.320 0.002 0.000 0.196 40 K C 1.672 178.303 176.600 0.053 0.000 1.038 40 K CA 1.433 57.751 56.287 0.051 0.000 0.967 40 K CB -0.043 32.480 32.500 0.038 0.000 0.780 40 K HN 0.371 nan 8.250 nan 0.000 0.483 41 T N -2.191 112.396 114.554 0.054 0.000 3.092 41 T HA -0.006 4.345 4.350 0.002 0.000 0.258 41 T C 1.347 176.081 174.700 0.057 0.000 1.031 41 T CA -0.399 61.730 62.100 0.048 0.000 0.925 41 T CB 0.160 69.049 68.868 0.036 0.000 1.036 41 T HN 0.243 nan 8.240 nan 0.000 0.544 42 Q N 0.903 120.759 119.800 0.093 0.000 2.515 42 Q HA 0.168 4.509 4.340 0.002 0.000 0.212 42 Q C 1.991 178.094 176.000 0.172 0.000 0.970 42 Q CA 0.667 56.545 55.803 0.125 0.000 0.941 42 Q CB -0.806 28.064 28.738 0.221 0.000 0.998 42 Q HN 0.491 nan 8.270 nan 0.000 0.518 43 G N 2.811 111.690 108.800 0.132 0.000 2.812 43 G HA2 -0.374 3.588 3.960 0.002 0.000 0.218 43 G HA3 -0.374 3.588 3.960 0.002 0.000 0.218 43 G C 1.455 176.419 174.900 0.106 0.000 1.287 43 G CA 1.328 46.500 45.100 0.120 0.000 0.796 43 G HN 0.439 nan 8.290 nan 0.000 0.649 44 R N 0.052 120.580 120.500 0.046 0.000 2.091 44 R HA 0.016 4.357 4.340 0.002 0.000 0.238 44 R C 2.697 178.979 176.300 -0.029 0.000 1.136 44 R CA 1.108 57.214 56.100 0.010 0.000 0.959 44 R CB -0.942 29.353 30.300 -0.008 0.000 0.856 44 R HN 0.400 nan 8.270 nan 0.000 0.437 45 L N 0.068 121.241 121.223 -0.083 0.000 1.997 45 L HA -0.250 4.091 4.340 0.002 0.000 0.216 45 L C 2.202 178.958 176.870 -0.191 0.000 1.074 45 L CA 1.929 56.643 54.840 -0.211 0.000 0.763 45 L CB -0.296 41.562 42.059 -0.335 0.000 0.890 45 L HN 0.282 nan 8.230 nan 0.000 0.434 46 W N 0.085 121.355 121.300 -0.051 0.000 2.381 46 W HA -0.223 4.438 4.660 0.002 0.000 0.301 46 W C 2.640 179.134 176.519 -0.042 0.000 1.205 46 W CA 1.283 58.602 57.345 -0.043 0.000 1.285 46 W CB -0.124 29.317 29.460 -0.031 0.000 1.133 46 W HN 0.273 nan 8.180 nan 0.000 0.521 47 E N 0.401 120.717 120.200 0.193 0.000 2.118 47 E HA -0.259 4.092 4.350 0.002 0.000 0.195 47 E C 2.169 178.798 176.600 0.048 0.000 0.992 47 E CA 1.525 57.986 56.400 0.101 0.000 0.804 47 E CB -0.205 29.533 29.700 0.064 0.000 0.741 47 E HN 0.217 nan 8.360 nan 0.000 0.458 48 A N 1.146 123.964 122.820 -0.003 0.000 1.873 48 A HA -0.027 4.294 4.320 0.002 0.000 0.215 48 A C 2.407 179.970 177.584 -0.036 0.000 1.186 48 A CA 1.654 53.662 52.037 -0.049 0.000 0.616 48 A CB -0.799 18.118 19.000 -0.139 0.000 0.823 48 A HN 0.405 nan 8.150 nan 0.000 0.442 49 A N -0.353 122.440 122.820 -0.045 0.000 1.865 49 A HA -0.194 4.127 4.320 0.002 0.000 0.217 49 A C 2.263 179.880 177.584 0.055 0.000 1.191 49 A CA 1.658 53.681 52.037 -0.023 0.000 0.623 49 A CB -0.592 18.361 19.000 -0.078 0.000 0.826 49 A HN 0.499 nan 8.150 nan 0.000 0.444 50 R N -0.792 119.781 120.500 0.120 0.000 2.112 50 R HA -0.230 4.111 4.340 0.002 0.000 0.242 50 R C 2.498 178.830 176.300 0.054 0.000 1.137 50 R CA 1.616 57.779 56.100 0.104 0.000 0.944 50 R CB -0.596 29.768 30.300 0.107 0.000 0.857 50 R HN 0.538 nan 8.270 nan 0.000 0.435 51 A N 0.575 123.418 122.820 0.039 0.000 1.948 51 A HA -0.173 4.148 4.320 0.002 0.000 0.220 51 A C 1.989 179.583 177.584 0.016 0.000 1.177 51 A CA 1.357 53.407 52.037 0.022 0.000 0.636 51 A CB -0.372 18.636 19.000 0.014 0.000 0.815 51 A HN 0.203 nan 8.150 nan 0.000 0.449 52 L N -1.439 119.790 121.223 0.010 0.000 2.478 52 L HA 0.313 4.654 4.340 0.002 0.000 0.223 52 L C 1.278 178.155 176.870 0.013 0.000 1.140 52 L CA 1.047 55.891 54.840 0.006 0.000 0.842 52 L CB -0.571 41.481 42.059 -0.010 0.000 0.953 52 L HN 0.700 nan 8.230 nan 0.000 0.452 53 A N -1.290 121.543 122.820 0.022 0.000 2.301 53 A HA -0.198 4.123 4.320 0.002 0.000 0.283 53 A C 0.336 177.933 177.584 0.023 0.000 1.419 53 A CA 0.350 52.401 52.037 0.024 0.000 0.730 53 A CB -2.502 16.509 19.000 0.019 0.000 1.161 53 A HN 0.302 nan 8.150 nan 0.000 0.356 54 C N 2.538 121.856 119.300 0.030 0.000 2.341 54 C HA 0.690 5.151 4.460 0.002 0.000 0.338 54 C C -1.285 173.726 174.990 0.035 0.000 1.257 54 C CA -1.256 57.778 59.018 0.026 0.000 1.883 54 C CB 0.650 28.399 27.740 0.016 0.000 2.334 54 C HN 0.766 nan 8.230 nan 0.000 0.524 55 P HA 0.118 nan 4.420 nan 0.000 0.266 55 P C -2.442 174.877 177.300 0.032 0.000 1.193 55 P CA -0.539 62.577 63.100 0.026 0.000 0.770 55 P CB -0.275 31.437 31.700 0.020 0.000 0.836 56 P HA 0.056 nan 4.420 nan 0.000 0.271 56 P C 0.749 178.068 177.300 0.030 0.000 1.233 56 P CA 0.730 63.850 63.100 0.034 0.000 0.764 56 P CB 0.204 31.916 31.700 0.021 0.000 0.825 57 G N 3.267 112.095 108.800 0.046 0.000 2.157 57 G HA2 -0.291 3.670 3.960 0.002 0.000 0.248 57 G HA3 -0.291 3.670 3.960 0.002 0.000 0.248 57 G C 0.898 175.793 174.900 -0.008 0.000 0.979 57 G CA 0.395 45.510 45.100 0.025 0.000 0.650 57 G HN 0.598 nan 8.290 nan 0.000 0.529 58 S N -1.500 114.203 115.700 0.005 0.000 2.527 58 S HA 0.572 5.043 4.470 0.002 0.000 0.222 58 S C 0.582 175.139 174.600 -0.072 0.000 0.985 58 S CA 0.896 59.084 58.200 -0.021 0.000 0.921 58 S CB 0.614 63.818 63.200 0.007 0.000 0.772 58 S HN 1.030 nan 8.310 nan 0.000 0.529 59 L N 1.145 122.336 121.223 -0.053 0.000 2.381 59 L HA 0.645 4.986 4.340 0.002 0.000 0.268 59 L C -1.137 175.708 176.870 -0.040 0.000 0.997 59 L CA -0.356 54.393 54.840 -0.151 0.000 0.818 59 L CB 2.121 44.014 42.059 -0.278 0.000 1.310 59 L HN 0.085 nan 8.230 nan 0.000 0.416 60 E N 1.618 121.728 120.200 -0.149 0.000 2.321 60 E HA 0.502 4.854 4.350 0.002 0.000 0.278 60 E C -1.425 175.197 176.600 0.036 0.000 0.902 60 E CA -0.576 55.831 56.400 0.012 0.000 0.758 60 E CB 2.214 31.793 29.700 -0.202 0.000 1.213 60 E HN 0.661 nan 8.360 nan 0.000 0.426 61 T N 0.528 115.207 114.554 0.208 0.000 2.855 61 T HA 0.725 5.076 4.350 0.002 0.000 0.281 61 T C 0.004 174.812 174.700 0.180 0.000 1.007 61 T CA -0.749 61.431 62.100 0.134 0.000 1.009 61 T CB 1.116 70.074 68.868 0.150 0.000 0.983 61 T HN 0.231 nan 8.240 nan 0.000 0.455 62 L N 1.309 122.621 121.223 0.149 0.000 2.333 62 L HA 0.550 4.891 4.340 0.002 0.000 0.263 62 L C -0.045 176.885 176.870 0.098 0.000 1.014 62 L CA -1.185 53.740 54.840 0.142 0.000 0.820 62 L CB 2.443 44.596 42.059 0.155 0.000 1.352 62 L HN 0.724 nan 8.230 nan 0.000 0.421 63 Q N 2.355 122.207 119.800 0.086 0.000 2.256 63 Q HA 0.624 4.965 4.340 0.002 0.000 0.254 63 Q C -1.615 174.422 176.000 0.062 0.000 0.916 63 Q CA -0.360 55.483 55.803 0.067 0.000 0.932 63 Q CB 1.548 30.322 28.738 0.060 0.000 1.207 63 Q HN 0.577 nan 8.270 nan 0.000 0.426 64 L N 4.017 125.273 121.223 0.054 0.000 2.580 64 L HA 0.336 4.678 4.340 0.002 0.000 0.266 64 L C -1.878 175.019 176.870 0.045 0.000 0.955 64 L CA -0.498 54.375 54.840 0.054 0.000 0.886 64 L CB 1.977 44.069 42.059 0.056 0.000 1.263 64 L HN 0.706 nan 8.230 nan 0.000 0.406 65 D N 3.444 123.871 120.400 0.045 0.000 2.460 65 D HA 0.164 4.805 4.640 0.002 0.000 0.232 65 D C 1.174 177.500 176.300 0.043 0.000 1.079 65 D CA -0.386 53.639 54.000 0.041 0.000 0.864 65 D CB 1.857 42.680 40.800 0.038 0.000 1.048 65 D HN 0.375 nan 8.370 nan 0.000 0.523 66 V N 3.222 123.161 119.914 0.043 0.000 2.944 66 V HA -0.221 3.900 4.120 0.002 0.000 0.265 66 V C 1.549 177.668 176.094 0.042 0.000 1.125 66 V CA 1.525 63.851 62.300 0.044 0.000 1.145 66 V CB -0.967 30.880 31.823 0.040 0.000 0.725 66 V HN 0.582 nan 8.190 nan 0.000 0.510 67 R N 0.343 120.867 120.500 0.040 0.000 2.359 67 R HA 0.315 4.656 4.340 0.002 0.000 0.231 67 R C 0.017 176.336 176.300 0.032 0.000 0.913 67 R CA 0.237 56.358 56.100 0.036 0.000 1.075 67 R CB -0.125 30.196 30.300 0.036 0.000 1.087 67 R HN 0.514 nan 8.270 nan 0.000 0.515 68 D N 1.177 121.597 120.400 0.033 0.000 2.471 68 D HA 0.102 4.743 4.640 0.002 0.000 0.245 68 D C 0.639 176.958 176.300 0.031 0.000 1.116 68 D CA -0.446 53.572 54.000 0.029 0.000 0.853 68 D CB 1.983 42.800 40.800 0.028 0.000 1.123 68 D HN 0.057 nan 8.370 nan 0.000 0.540 69 S N 3.438 119.153 115.700 0.024 0.000 2.402 69 S HA -0.150 4.321 4.470 0.002 0.000 0.229 69 S C 1.575 176.183 174.600 0.014 0.000 1.021 69 S CA 0.705 58.917 58.200 0.021 0.000 0.974 69 S CB 0.087 63.295 63.200 0.012 0.000 0.800 69 S HN 0.456 nan 8.310 nan 0.000 0.484 70 K N 1.395 121.802 120.400 0.012 0.000 2.025 70 K HA 0.031 4.353 4.320 0.002 0.000 0.207 70 K C 2.587 179.196 176.600 0.015 0.000 1.049 70 K CA 1.173 57.464 56.287 0.007 0.000 0.933 70 K CB -0.428 32.077 32.500 0.008 0.000 0.714 70 K HN 0.325 nan 8.250 nan 0.000 0.438 71 S N 0.659 116.374 115.700 0.025 0.000 2.359 71 S HA -0.144 4.327 4.470 0.002 0.000 0.224 71 S C 2.016 176.645 174.600 0.048 0.000 1.035 71 S CA 1.310 59.531 58.200 0.035 0.000 1.018 71 S CB -0.234 62.990 63.200 0.040 0.000 0.876 71 S HN 0.089 nan 8.310 nan 0.000 0.448 72 V N 2.103 122.051 119.914 0.057 0.000 2.332 72 V HA -0.182 3.939 4.120 0.002 0.000 0.248 72 V C 2.765 178.890 176.094 0.051 0.000 1.055 72 V CA 1.825 64.182 62.300 0.094 0.000 1.038 72 V CB -1.431 30.458 31.823 0.111 0.000 0.651 72 V HN 0.606 nan 8.190 nan 0.000 0.450 73 A N 0.168 122.985 122.820 -0.004 0.000 1.851 73 A HA -0.176 4.145 4.320 0.002 0.000 0.216 73 A C 2.477 180.031 177.584 -0.049 0.000 1.195 73 A CA 2.488 54.489 52.037 -0.060 0.000 0.622 73 A CB -1.086 17.884 19.000 -0.049 0.000 0.831 73 A HN 0.588 nan 8.150 nan 0.000 0.444 74 A N -0.105 122.707 122.820 -0.013 0.000 1.849 74 A HA 0.011 4.333 4.320 0.002 0.000 0.217 74 A C 2.598 180.187 177.584 0.008 0.000 1.202 74 A CA 3.045 55.081 52.037 -0.003 0.000 0.629 74 A CB -1.427 17.580 19.000 0.013 0.000 0.834 74 A HN 1.352 nan 8.150 nan 0.000 0.447 75 A N -0.141 122.702 122.820 0.038 0.000 1.927 75 A HA -0.288 4.033 4.320 0.002 0.000 0.220 75 A C 2.192 179.806 177.584 0.050 0.000 1.185 75 A CA 2.760 54.834 52.037 0.063 0.000 0.639 75 A CB -0.579 18.481 19.000 0.100 0.000 0.820 75 A HN 0.650 nan 8.150 nan 0.000 0.451 76 R N 0.135 120.659 120.500 0.040 0.000 2.105 76 R HA -0.154 4.187 4.340 0.002 0.000 0.239 76 R C 1.682 177.911 176.300 -0.118 0.000 1.135 76 R CA 1.974 58.024 56.100 -0.083 0.000 0.967 76 R CB -0.354 29.693 30.300 -0.421 0.000 0.861 76 R HN 0.545 nan 8.270 nan 0.000 0.442 77 E N 0.527 120.674 120.200 -0.088 0.000 2.274 77 E HA -0.116 4.235 4.350 0.002 0.000 0.194 77 E C 1.427 178.005 176.600 -0.038 0.000 0.996 77 E CA 0.674 57.035 56.400 -0.065 0.000 0.840 77 E CB -0.094 29.580 29.700 -0.044 0.000 0.772 77 E HN 0.458 nan 8.360 nan 0.000 0.491 78 R N 0.982 121.467 120.500 -0.025 0.000 2.319 78 R HA 0.098 4.439 4.340 0.002 0.000 0.204 78 R C 0.241 176.514 176.300 -0.045 0.000 0.954 78 R CA 0.045 56.148 56.100 0.005 0.000 1.066 78 R CB 0.247 30.578 30.300 0.053 0.000 0.991 78 R HN -0.071 nan 8.270 nan 0.000 0.486 79 V N 2.848 122.666 119.914 -0.160 0.000 2.276 79 V HA -0.033 4.088 4.120 0.002 0.000 0.249 79 V C 1.782 177.828 176.094 -0.080 0.000 1.160 79 V CA 0.194 62.291 62.300 -0.339 0.000 1.042 79 V CB 0.197 31.828 31.823 -0.321 0.000 1.224 79 V HN 0.382 nan 8.190 nan 0.000 0.496 80 T N 1.511 116.102 114.554 0.062 0.000 2.680 80 T HA -0.300 4.051 4.350 0.002 0.000 0.268 80 T C 1.364 176.109 174.700 0.075 0.000 1.033 80 T CA 1.877 64.030 62.100 0.088 0.000 1.152 80 T CB -0.248 68.693 68.868 0.122 0.000 0.859 80 T HN 0.556 nan 8.240 nan 0.000 0.452 81 E N 1.450 121.712 120.200 0.102 0.000 2.401 81 E HA 0.255 4.606 4.350 0.002 0.000 0.199 81 E C 1.786 178.415 176.600 0.048 0.000 1.023 81 E CA 0.696 57.145 56.400 0.082 0.000 0.859 81 E CB -0.997 28.768 29.700 0.110 0.000 0.780 81 E HN 0.764 nan 8.360 nan 0.000 0.523 82 G N 1.106 109.921 108.800 0.025 0.000 2.166 82 G HA2 -0.398 3.563 3.960 0.002 0.000 0.260 82 G HA3 -0.398 3.563 3.960 0.002 0.000 0.260 82 G C 0.086 175.000 174.900 0.022 0.000 0.986 82 G CA 0.780 45.885 45.100 0.009 0.000 0.683 82 G HN 0.421 nan 8.290 nan 0.000 0.527 83 R N -2.033 118.494 120.500 0.046 0.000 2.668 83 R HA 0.759 5.100 4.340 0.002 0.000 0.272 83 R C -1.352 175.007 176.300 0.097 0.000 1.019 83 R CA -1.090 55.051 56.100 0.068 0.000 0.894 83 R CB 1.900 32.239 30.300 0.064 0.000 1.228 83 R HN 0.291 nan 8.270 nan 0.000 0.460 84 V N 2.251 122.242 119.914 0.128 0.000 2.444 84 V HA 0.230 4.351 4.120 0.002 0.000 0.294 84 V C -0.458 175.698 176.094 0.102 0.000 1.022 84 V CA -0.486 61.889 62.300 0.125 0.000 0.850 84 V CB 1.712 33.622 31.823 0.146 0.000 0.992 84 V HN 0.915 nan 8.190 nan 0.000 0.426 85 D N 2.660 123.119 120.400 0.098 0.000 2.324 85 D HA 0.121 4.762 4.640 0.002 0.000 0.212 85 D C 0.168 176.523 176.300 0.092 0.000 0.984 85 D CA 1.046 55.104 54.000 0.097 0.000 0.885 85 D CB 1.313 42.175 40.800 0.102 0.000 0.996 85 D HN 0.322 nan 8.370 nan 0.000 0.505 86 V N 2.301 122.263 119.914 0.081 0.000 2.419 86 V HA 0.219 4.340 4.120 0.002 0.000 0.287 86 V C -0.847 175.243 176.094 -0.007 0.000 1.017 86 V CA -0.825 61.510 62.300 0.058 0.000 0.844 86 V CB 2.312 34.184 31.823 0.082 0.000 1.011 86 V HN -0.053 nan 8.190 nan 0.000 0.429 87 L N 7.028 128.228 121.223 -0.038 0.000 2.264 87 L HA 0.670 5.011 4.340 0.002 0.000 0.289 87 L C -0.455 176.364 176.870 -0.085 0.000 1.044 87 L CA 0.186 54.943 54.840 -0.140 0.000 0.807 87 L CB 1.534 43.499 42.059 -0.157 0.000 1.192 87 L HN 0.408 nan 8.230 nan 0.000 0.425 88 V N 5.347 125.201 119.914 -0.099 0.000 2.357 88 V HA 0.253 4.374 4.120 0.002 0.000 0.284 88 V C -0.325 175.740 176.094 -0.048 0.000 1.018 88 V CA -0.485 61.795 62.300 -0.035 0.000 0.841 88 V CB 1.222 33.014 31.823 -0.052 0.000 0.991 88 V HN 0.878 nan 8.190 nan 0.000 0.437 89 C N 4.851 124.147 119.300 -0.006 0.000 2.135 89 C HA 0.263 4.725 4.460 0.002 0.000 0.345 89 C C 1.575 176.581 174.990 0.027 0.000 1.067 89 C CA -0.427 58.587 59.018 -0.006 0.000 1.517 89 C CB -1.185 26.552 27.740 -0.006 0.000 1.923 89 C HN 0.981 nan 8.230 nan 0.000 0.466 90 N N 1.471 120.177 118.700 0.011 0.000 2.348 90 N HA 0.168 4.910 4.740 0.002 0.000 0.183 90 N C 0.783 176.304 175.510 0.017 0.000 1.094 90 N CA 0.170 53.231 53.050 0.018 0.000 0.885 90 N CB 0.237 38.705 38.487 -0.033 0.000 1.065 90 N HN 0.682 nan 8.380 nan 0.000 0.472 91 A N -0.333 122.498 122.820 0.019 0.000 2.425 91 A HA 0.623 4.944 4.320 0.002 0.000 0.249 91 A C 0.500 178.124 177.584 0.065 0.000 1.084 91 A CA 0.478 52.540 52.037 0.041 0.000 0.781 91 A CB -0.048 18.975 19.000 0.039 0.000 1.019 91 A HN 0.333 nan 8.150 nan 0.000 0.490 92 G N 0.067 108.929 108.800 0.104 0.000 2.556 92 G HA2 0.522 4.483 3.960 0.002 0.000 0.294 92 G HA3 0.522 4.483 3.960 0.002 0.000 0.294 92 G C -1.404 173.660 174.900 0.274 0.000 1.516 92 G CA -0.777 44.418 45.100 0.159 0.000 0.824 92 G HN 0.748 nan 8.290 nan 0.000 0.535 93 L N 0.360 121.784 121.223 0.335 0.000 2.341 93 L HA 0.841 5.182 4.340 0.002 0.000 0.267 93 L C 0.897 178.087 176.870 0.532 0.000 1.009 93 L CA -1.041 54.023 54.840 0.373 0.000 0.819 93 L CB 2.178 44.359 42.059 0.203 0.000 1.323 93 L HN 0.775 nan 8.230 nan 0.000 0.425 94 G N 0.680 109.622 108.800 0.237 0.000 2.521 94 G HA2 0.685 4.646 3.960 0.002 0.000 0.323 94 G HA3 0.685 4.646 3.960 0.002 0.000 0.323 94 G C -1.610 173.256 174.900 -0.057 0.000 1.211 94 G CA -0.347 44.698 45.100 -0.091 0.000 0.979 94 G HN 0.374 nan 8.290 nan 0.000 0.490 95 L N -0.670 120.526 121.223 -0.044 0.000 2.505 95 L HA 0.815 5.156 4.340 0.002 0.000 0.259 95 L C -1.836 175.053 176.870 0.032 0.000 0.952 95 L CA -0.808 54.050 54.840 0.030 0.000 0.840 95 L CB 2.241 44.367 42.059 0.112 0.000 1.358 95 L HN 0.653 nan 8.230 nan 0.000 0.409 96 L N 3.945 125.196 121.223 0.046 0.000 2.543 96 L HA 1.028 5.369 4.340 0.002 0.000 0.265 96 L C -0.694 176.239 176.870 0.105 0.000 0.945 96 L CA 0.898 55.805 54.840 0.112 0.000 0.869 96 L CB 1.877 44.008 42.059 0.119 0.000 1.294 96 L HN 0.977 nan 8.230 nan 0.000 0.405 97 G N 3.353 112.170 108.800 0.028 0.000 2.339 97 G HA2 0.344 4.305 3.960 0.002 0.000 0.302 97 G HA3 0.344 4.305 3.960 0.002 0.000 0.302 97 G C -3.487 171.297 174.900 -0.192 0.000 1.425 97 G CA -0.752 44.146 45.100 -0.337 0.000 0.899 97 G HN 0.438 nan 8.290 nan 0.000 0.619 98 P HA 0.236 nan 4.420 nan 0.000 0.267 98 P C 1.314 178.613 177.300 -0.002 0.000 1.205 98 P CA -0.484 62.623 63.100 0.011 0.000 0.765 98 P CB 1.179 32.801 31.700 -0.131 0.000 0.828 99 L N 4.422 125.664 121.223 0.032 0.000 2.051 99 L HA -0.248 4.093 4.340 0.002 0.000 0.214 99 L C 1.930 178.798 176.870 -0.003 0.000 1.076 99 L CA 1.930 56.772 54.840 0.003 0.000 0.758 99 L CB -0.773 41.280 42.059 -0.009 0.000 0.890 99 L HN 0.424 nan 8.230 nan 0.000 0.433 100 E N -0.569 119.631 120.200 -0.001 0.000 2.478 100 E HA -0.106 4.245 4.350 0.002 0.000 0.198 100 E C 1.669 178.267 176.600 -0.004 0.000 1.046 100 E CA 0.906 57.306 56.400 -0.000 0.000 0.870 100 E CB -0.233 29.471 29.700 0.006 0.000 0.818 100 E HN 0.618 nan 8.360 nan 0.000 0.527 101 A N 1.155 123.963 122.820 -0.019 0.000 2.169 101 A HA 0.234 4.555 4.320 0.002 0.000 0.210 101 A C 1.305 178.882 177.584 -0.011 0.000 1.168 101 A CA -0.281 51.743 52.037 -0.021 0.000 0.813 101 A CB -0.021 18.940 19.000 -0.065 0.000 0.861 101 A HN 0.138 nan 8.150 nan 0.000 0.481 102 L N 0.736 121.953 121.223 -0.010 0.000 2.380 102 L HA 0.415 4.756 4.340 0.002 0.000 0.273 102 L C 0.946 177.822 176.870 0.011 0.000 1.138 102 L CA -0.419 54.424 54.840 0.005 0.000 0.832 102 L CB 0.864 42.930 42.059 0.011 0.000 1.124 102 L HN 0.292 nan 8.230 nan 0.000 0.454 103 G N 1.197 110.007 108.800 0.015 0.000 2.451 103 G HA2 0.211 4.172 3.960 0.002 0.000 0.303 103 G HA3 0.211 4.172 3.960 0.002 0.000 0.303 103 G C 0.452 175.362 174.900 0.017 0.000 1.166 103 G CA -0.380 44.729 45.100 0.015 0.000 0.884 103 G HN 0.817 nan 8.290 nan 0.000 0.514 104 E N -0.112 120.097 120.200 0.015 0.000 2.130 104 E HA -0.172 4.179 4.350 0.002 0.000 0.196 104 E C 1.575 178.187 176.600 0.019 0.000 0.998 104 E CA 1.777 58.186 56.400 0.015 0.000 0.806 104 E CB 0.210 29.918 29.700 0.012 0.000 0.738 104 E HN 0.517 nan 8.360 nan 0.000 0.459 105 D N -0.469 119.943 120.400 0.020 0.000 2.097 105 D HA -0.104 4.537 4.640 0.002 0.000 0.197 105 D C 1.823 178.140 176.300 0.028 0.000 0.984 105 D CA 1.285 55.298 54.000 0.022 0.000 0.826 105 D CB -0.415 40.397 40.800 0.020 0.000 0.973 105 D HN 0.225 nan 8.370 nan 0.000 0.460 106 A N 0.745 123.582 122.820 0.028 0.000 1.883 106 A HA -0.174 4.148 4.320 0.002 0.000 0.217 106 A C 2.542 180.152 177.584 0.044 0.000 1.186 106 A CA 1.604 53.662 52.037 0.035 0.000 0.624 106 A CB -0.910 18.109 19.000 0.032 0.000 0.822 106 A HN 0.140 nan 8.150 nan 0.000 0.444 107 V N -0.129 119.808 119.914 0.038 0.000 2.255 107 V HA -0.283 3.838 4.120 0.002 0.000 0.247 107 V C 3.093 179.211 176.094 0.041 0.000 1.051 107 V CA 2.164 64.488 62.300 0.041 0.000 1.018 107 V CB -1.406 30.434 31.823 0.029 0.000 0.641 107 V HN 0.645 nan 8.190 nan 0.000 0.445 108 A N -0.770 122.070 122.820 0.033 0.000 1.883 108 A HA -0.263 4.058 4.320 0.002 0.000 0.217 108 A C 2.506 180.113 177.584 0.038 0.000 1.186 108 A CA 2.449 54.505 52.037 0.031 0.000 0.624 108 A CB -0.907 18.108 19.000 0.025 0.000 0.822 108 A HN 0.477 nan 8.150 nan 0.000 0.444 109 S N -0.684 115.041 115.700 0.042 0.000 2.359 109 S HA -0.168 4.303 4.470 0.002 0.000 0.223 109 S C 1.972 176.610 174.600 0.064 0.000 1.039 109 S CA 1.642 59.871 58.200 0.049 0.000 1.042 109 S CB -0.552 62.676 63.200 0.048 0.000 0.915 109 S HN 0.376 nan 8.310 nan 0.000 0.439 110 V N 2.137 122.097 119.914 0.077 0.000 2.255 110 V HA -0.208 3.913 4.120 0.002 0.000 0.247 110 V C 2.234 178.380 176.094 0.087 0.000 1.051 110 V CA 1.845 64.209 62.300 0.107 0.000 1.018 110 V CB -0.835 31.070 31.823 0.136 0.000 0.641 110 V HN 0.416 nan 8.190 nan 0.000 0.445 111 L N 0.039 121.300 121.223 0.064 0.000 2.017 111 L HA -0.213 4.128 4.340 0.002 0.000 0.208 111 L C 2.508 179.404 176.870 0.042 0.000 1.073 111 L CA 2.014 56.882 54.840 0.046 0.000 0.745 111 L CB -0.833 41.246 42.059 0.033 0.000 0.894 111 L HN 0.386 nan 8.230 nan 0.000 0.432 112 D N 0.014 120.439 120.400 0.042 0.000 2.133 112 D HA -0.180 4.462 4.640 0.002 0.000 0.192 112 D C 2.035 178.361 176.300 0.044 0.000 1.001 112 D CA 1.465 55.488 54.000 0.038 0.000 0.844 112 D CB 0.064 40.887 40.800 0.037 0.000 0.944 112 D HN 0.074 nan 8.370 nan 0.000 0.447 113 V N 0.367 120.314 119.914 0.055 0.000 2.446 113 V HA -0.098 4.023 4.120 0.002 0.000 0.244 113 V C 2.012 178.143 176.094 0.062 0.000 1.039 113 V CA 1.514 63.851 62.300 0.062 0.000 1.045 113 V CB -0.450 31.420 31.823 0.078 0.000 0.681 113 V HN 0.179 nan 8.190 nan 0.000 0.459 114 N N 0.136 118.877 118.700 0.068 0.000 2.220 114 N HA -0.053 4.689 4.740 0.002 0.000 0.182 114 N C 1.623 177.151 175.510 0.031 0.000 1.023 114 N CA 1.385 54.468 53.050 0.056 0.000 0.856 114 N CB -0.350 38.175 38.487 0.065 0.000 0.997 114 N HN 0.344 nan 8.380 nan 0.000 0.429 115 V N 0.328 120.259 119.914 0.028 0.000 2.398 115 V HA -0.014 4.107 4.120 0.002 0.000 0.236 115 V C 2.390 178.496 176.094 0.021 0.000 1.054 115 V CA 0.726 63.038 62.300 0.019 0.000 1.060 115 V CB -0.810 31.023 31.823 0.017 0.000 0.707 115 V HN -0.027 nan 8.190 nan 0.000 0.480 116 V N 1.718 121.647 119.914 0.024 0.000 2.282 116 V HA -0.239 3.882 4.120 0.002 0.000 0.249 116 V C 2.733 178.843 176.094 0.027 0.000 1.057 116 V CA 2.433 64.748 62.300 0.023 0.000 1.032 116 V CB -1.792 30.044 31.823 0.023 0.000 0.645 116 V HN 0.632 nan 8.190 nan 0.000 0.447 117 G N -0.430 108.390 108.800 0.032 0.000 2.485 117 G HA2 -0.250 3.711 3.960 0.002 0.000 0.221 117 G HA3 -0.250 3.711 3.960 0.002 0.000 0.221 117 G C 1.597 176.516 174.900 0.033 0.000 1.115 117 G CA 1.643 46.764 45.100 0.036 0.000 0.751 117 G HN 0.523 nan 8.290 nan 0.000 0.567 118 T N 0.432 115.001 114.554 0.025 0.000 3.014 118 T HA 0.031 4.382 4.350 0.002 0.000 0.263 118 T C 2.516 177.230 174.700 0.023 0.000 1.078 118 T CA 0.675 62.787 62.100 0.020 0.000 1.135 118 T CB 0.050 68.924 68.868 0.011 0.000 0.895 118 T HN 0.086 nan 8.240 nan 0.000 0.480 119 V N 2.439 122.365 119.914 0.021 0.000 2.220 119 V HA -0.253 3.868 4.120 0.002 0.000 0.246 119 V C 2.643 178.756 176.094 0.032 0.000 1.049 119 V CA 1.746 64.058 62.300 0.020 0.000 1.003 119 V CB -0.604 31.228 31.823 0.015 0.000 0.634 119 V HN 0.428 nan 8.190 nan 0.000 0.444 120 R N -0.530 119.992 120.500 0.037 0.000 2.134 120 R HA -0.240 4.101 4.340 0.002 0.000 0.248 120 R C 2.283 178.636 176.300 0.088 0.000 1.143 120 R CA 1.833 57.963 56.100 0.049 0.000 0.957 120 R CB -0.603 29.726 30.300 0.049 0.000 0.867 120 R HN 0.385 nan 8.270 nan 0.000 0.441 121 M N 0.698 120.357 119.600 0.098 0.000 2.086 121 M HA -0.122 4.359 4.480 0.002 0.000 0.261 121 M C 2.480 178.901 176.300 0.201 0.000 1.067 121 M CA 1.558 56.956 55.300 0.163 0.000 1.116 121 M CB -0.881 31.752 32.600 0.056 0.000 1.348 121 M HN 0.165 nan 8.290 nan 0.000 0.407 122 L N -0.380 120.903 121.223 0.099 0.000 2.042 122 L HA -0.267 4.074 4.340 0.002 0.000 0.210 122 L C 2.617 179.528 176.870 0.069 0.000 1.076 122 L CA 1.390 56.276 54.840 0.077 0.000 0.749 122 L CB -0.596 41.480 42.059 0.028 0.000 0.893 122 L HN 0.394 nan 8.230 nan 0.000 0.432 123 Q N -0.631 119.196 119.800 0.046 0.000 2.050 123 Q HA -0.212 4.130 4.340 0.002 0.000 0.202 123 Q C 2.414 178.416 176.000 0.003 0.000 0.980 123 Q CA 1.758 57.569 55.803 0.012 0.000 0.840 123 Q CB -0.261 28.478 28.738 0.002 0.000 0.898 123 Q HN 0.574 nan 8.270 nan 0.000 0.424 124 A N -0.075 122.755 122.820 0.016 0.000 1.902 124 A HA -0.140 4.181 4.320 0.002 0.000 0.217 124 A C 1.429 178.877 177.584 -0.226 0.000 1.181 124 A CA 1.300 53.266 52.037 -0.118 0.000 0.623 124 A CB -0.442 18.495 19.000 -0.104 0.000 0.818 124 A HN 0.375 nan 8.150 nan 0.000 0.443 125 F N -1.279 118.652 119.950 -0.031 0.000 2.695 125 F HA 0.326 4.854 4.527 0.002 0.000 0.303 125 F C 1.632 177.411 175.800 -0.035 0.000 1.091 125 F CA -0.217 57.764 58.000 -0.031 0.000 1.300 125 F CB 0.088 39.073 39.000 -0.026 0.000 1.071 125 F HN 0.117 nan 8.300 nan 0.000 0.578 126 L N 0.417 121.699 121.223 0.098 0.000 2.049 126 L HA 0.007 4.349 4.340 0.002 0.000 0.203 126 L C -0.413 176.441 176.870 -0.028 0.000 1.074 126 L CA 1.076 55.928 54.840 0.020 0.000 0.749 126 L CB -1.166 40.876 42.059 -0.029 0.000 0.907 126 L HN -0.016 nan 8.230 nan 0.000 0.439 127 P HA -0.294 nan 4.420 nan 0.000 0.214 127 P C 1.122 178.405 177.300 -0.030 0.000 1.164 127 P CA 2.053 65.120 63.100 -0.054 0.000 0.942 127 P CB -0.098 31.569 31.700 -0.054 0.000 0.791 128 D N -1.362 119.026 120.400 -0.020 0.000 2.158 128 D HA -0.188 4.453 4.640 0.002 0.000 0.197 128 D C 1.807 178.122 176.300 0.025 0.000 0.995 128 D CA 1.358 55.358 54.000 0.000 0.000 0.846 128 D CB -0.274 40.522 40.800 -0.007 0.000 0.941 128 D HN 0.142 nan 8.370 nan 0.000 0.456 129 M N 0.162 119.783 119.600 0.034 0.000 2.086 129 M HA -0.155 4.326 4.480 0.002 0.000 0.261 129 M C 2.341 178.666 176.300 0.041 0.000 1.067 129 M CA 1.311 56.638 55.300 0.045 0.000 1.116 129 M CB -0.119 32.509 32.600 0.046 0.000 1.348 129 M HN -0.115 nan 8.290 nan 0.000 0.407 130 K N -0.208 120.192 120.400 0.000 0.000 2.026 130 K HA -0.166 4.155 4.320 0.002 0.000 0.208 130 K C 2.123 178.787 176.600 0.106 0.000 1.048 130 K CA 1.262 57.567 56.287 0.030 0.000 0.929 130 K CB -0.254 32.167 32.500 -0.132 0.000 0.713 130 K HN 0.219 nan 8.250 nan 0.000 0.439 131 R N 1.313 121.846 120.500 0.055 0.000 2.112 131 R HA -0.197 4.144 4.340 0.002 0.000 0.242 131 R C 1.973 178.309 176.300 0.061 0.000 1.137 131 R CA 2.194 58.327 56.100 0.055 0.000 0.944 131 R CB -0.070 30.247 30.300 0.028 0.000 0.857 131 R HN 0.246 nan 8.270 nan 0.000 0.435 132 R N -0.997 119.538 120.500 0.057 0.000 2.359 132 R HA 0.171 4.512 4.340 0.002 0.000 0.231 132 R C 0.736 177.075 176.300 0.066 0.000 0.913 132 R CA 0.602 56.735 56.100 0.055 0.000 1.075 132 R CB 0.229 30.558 30.300 0.047 0.000 1.087 132 R HN 0.269 nan 8.270 nan 0.000 0.515 133 G N 1.167 110.019 108.800 0.087 0.000 2.305 133 G HA2 -0.339 3.622 3.960 0.002 0.000 0.287 133 G HA3 -0.339 3.622 3.960 0.002 0.000 0.287 133 G C -0.206 174.747 174.900 0.089 0.000 1.036 133 G CA 0.764 45.922 45.100 0.097 0.000 0.887 133 G HN 0.684 nan 8.290 nan 0.000 0.505 134 S N -1.294 114.459 115.700 0.088 0.000 2.543 134 S HA 0.933 5.405 4.470 0.002 0.000 0.273 134 S C -0.324 174.335 174.600 0.099 0.000 1.152 134 S CA 0.565 58.824 58.200 0.098 0.000 0.910 134 S CB 2.001 65.251 63.200 0.084 0.000 1.105 134 S HN 2.237 nan 8.310 nan 0.000 0.465 135 G N 2.899 111.774 108.800 0.125 0.000 2.384 135 G HA2 0.496 4.458 3.960 0.002 0.000 0.300 135 G HA3 0.496 4.458 3.960 0.002 0.000 0.300 135 G C -2.218 172.769 174.900 0.145 0.000 1.582 135 G CA -0.898 44.270 45.100 0.112 0.000 0.875 135 G HN 0.668 nan 8.290 nan 0.000 0.628 136 R N 0.538 121.106 120.500 0.113 0.000 2.502 136 R HA 0.542 4.883 4.340 0.002 0.000 0.298 136 R C -1.170 175.173 176.300 0.072 0.000 1.018 136 R CA -0.647 55.522 56.100 0.115 0.000 0.899 136 R CB 2.123 32.479 30.300 0.093 0.000 1.181 136 R HN 0.408 nan 8.270 nan 0.000 0.444 137 V N 5.396 125.349 119.914 0.064 0.000 2.334 137 V HA 0.427 4.548 4.120 0.002 0.000 0.281 137 V C 0.132 176.247 176.094 0.034 0.000 1.016 137 V CA -0.636 61.683 62.300 0.031 0.000 0.832 137 V CB 1.783 33.618 31.823 0.020 0.000 0.999 137 V HN 0.499 nan 8.190 nan 0.000 0.439 138 L N 5.853 127.098 121.223 0.037 0.000 2.287 138 L HA 0.640 4.981 4.340 0.002 0.000 0.287 138 L C -0.623 176.283 176.870 0.061 0.000 1.022 138 L CA -0.591 54.274 54.840 0.041 0.000 0.814 138 L CB 1.961 44.084 42.059 0.106 0.000 1.217 138 L HN 0.365 nan 8.230 nan 0.000 0.420 139 V N 1.706 121.627 119.914 0.012 0.000 2.581 139 V HA 0.316 4.437 4.120 0.002 0.000 0.303 139 V C 0.335 176.434 176.094 0.007 0.000 1.041 139 V CA -0.597 61.715 62.300 0.019 0.000 0.907 139 V CB 2.076 33.888 31.823 -0.018 0.000 0.994 139 V HN 0.678 nan 8.190 nan 0.000 0.442 140 T N 4.089 118.687 114.554 0.073 0.000 2.727 140 T HA 0.383 4.734 4.350 0.002 0.000 0.295 140 T C 0.654 175.333 174.700 -0.035 0.000 0.915 140 T CA 0.192 62.338 62.100 0.076 0.000 1.066 140 T CB 0.559 69.546 68.868 0.199 0.000 0.891 140 T HN 0.964 nan 8.240 nan 0.000 0.516 141 G N 2.011 110.742 108.800 -0.115 0.000 2.616 141 G HA2 0.517 4.478 3.960 0.002 0.000 0.268 141 G HA3 0.517 4.478 3.960 0.002 0.000 0.268 141 G C -0.381 174.459 174.900 -0.100 0.000 1.213 141 G CA -0.518 44.506 45.100 -0.126 0.000 0.926 141 G HN 0.748 nan 8.290 nan 0.000 0.523 142 S N -1.556 114.081 115.700 -0.105 0.000 2.536 142 S HA 0.257 4.728 4.470 0.002 0.000 0.271 142 S C 0.722 175.264 174.600 -0.096 0.000 1.134 142 S CA -0.479 57.676 58.200 -0.074 0.000 0.897 142 S CB 1.735 64.915 63.200 -0.034 0.000 1.094 142 S HN 0.492 nan 8.310 nan 0.000 0.473 143 V N 3.780 123.626 119.914 -0.114 0.000 2.594 143 V HA 0.015 4.137 4.120 0.002 0.000 0.253 143 V C 2.420 178.440 176.094 -0.124 0.000 1.069 143 V CA 2.408 64.597 62.300 -0.184 0.000 1.082 143 V CB -0.940 30.602 31.823 -0.467 0.000 0.680 143 V HN 1.018 nan 8.190 nan 0.000 0.469 144 G N -0.595 108.200 108.800 -0.008 0.000 2.882 144 G HA2 0.128 4.089 3.960 0.002 0.000 0.206 144 G HA3 0.128 4.089 3.960 0.002 0.000 0.206 144 G C 1.131 176.024 174.900 -0.012 0.000 1.155 144 G CA 0.655 45.819 45.100 0.106 0.000 0.800 144 G HN 0.607 nan 8.290 nan 0.000 0.524 145 G N -0.450 108.217 108.800 -0.221 0.000 3.079 145 G HA2 0.253 4.214 3.960 0.002 0.000 0.233 145 G HA3 0.253 4.214 3.960 0.002 0.000 0.233 145 G C 1.225 175.526 174.900 -0.998 0.000 1.062 145 G CA -0.130 44.689 45.100 -0.469 0.000 0.809 145 G HN 0.363 nan 8.290 nan 0.000 0.535 146 L N 0.049 120.865 121.223 -0.678 0.000 2.575 146 L HA 0.518 4.859 4.340 0.002 0.000 0.228 146 L C 0.722 177.331 176.870 -0.435 0.000 1.075 146 L CA 0.274 54.789 54.840 -0.542 0.000 0.867 146 L CB 0.231 42.161 42.059 -0.214 0.000 1.097 146 L HN 0.274 nan 8.230 nan 0.000 0.485 147 M N -1.994 117.493 119.600 -0.189 0.000 2.471 147 M HA 0.548 5.029 4.480 0.002 0.000 0.284 147 M C -0.506 176.015 176.300 0.368 0.000 1.203 147 M CA -0.646 54.714 55.300 0.100 0.000 0.915 147 M CB 1.357 33.951 32.600 -0.010 0.000 1.734 147 M HN -0.118 nan 8.290 nan 0.000 0.485 148 G N 2.459 111.450 108.800 0.319 0.000 2.442 148 G HA2 0.579 4.541 3.960 0.002 0.000 0.249 148 G HA3 0.579 4.541 3.960 0.002 0.000 0.249 148 G C -1.165 173.918 174.900 0.304 0.000 1.263 148 G CA -0.558 44.697 45.100 0.258 0.000 0.846 148 G HN 0.672 nan 8.290 nan 0.000 0.555 149 L N 3.672 125.017 121.223 0.203 0.000 2.410 149 L HA 0.381 4.722 4.340 0.002 0.000 0.270 149 L C -2.013 174.857 176.870 0.000 0.000 0.983 149 L CA -2.016 52.915 54.840 0.152 0.000 0.822 149 L CB 2.891 45.077 42.059 0.211 0.000 1.285 149 L HN 0.367 nan 8.230 nan 0.000 0.409 150 P HA 0.009 nan 4.420 nan 0.000 0.267 150 P C 0.165 177.189 177.300 -0.459 0.000 1.201 150 P CA 0.138 63.024 63.100 -0.358 0.000 0.775 150 P CB 0.211 31.714 31.700 -0.329 0.000 0.854 151 F N -0.790 119.029 119.950 -0.219 0.000 3.030 151 F HA -0.256 4.272 4.527 0.002 0.000 0.302 151 F C 0.707 176.442 175.800 -0.109 0.000 0.749 151 F CA 1.460 59.333 58.000 -0.211 0.000 1.040 151 F CB -2.867 35.998 39.000 -0.225 0.000 1.383 151 F HN 0.383 nan 8.300 nan 0.000 0.368 152 N N -0.387 118.354 118.700 0.068 0.000 2.351 152 N HA 0.193 4.934 4.740 0.002 0.000 0.254 152 N C 0.614 176.229 175.510 0.174 0.000 1.241 152 N CA 0.189 53.348 53.050 0.182 0.000 0.883 152 N CB 0.129 38.786 38.487 0.283 0.000 1.202 152 N HN 0.307 nan 8.380 nan 0.000 0.512 153 D N -0.287 120.156 120.400 0.071 0.000 2.126 153 D HA -0.215 4.426 4.640 0.002 0.000 0.190 153 D C 1.595 177.915 176.300 0.034 0.000 1.001 153 D CA 1.262 55.274 54.000 0.019 0.000 0.841 153 D CB -0.065 40.719 40.800 -0.026 0.000 0.949 153 D HN 0.029 nan 8.370 nan 0.000 0.446 154 V N -0.200 119.755 119.914 0.069 0.000 2.453 154 V HA -0.229 3.892 4.120 0.002 0.000 0.247 154 V C 2.006 178.171 176.094 0.119 0.000 1.048 154 V CA 1.270 63.613 62.300 0.071 0.000 1.049 154 V CB -0.755 31.112 31.823 0.074 0.000 0.672 154 V HN 0.241 nan 8.190 nan 0.000 0.457 155 Y N 0.858 121.204 120.300 0.076 0.000 2.165 155 Y HA -0.293 4.258 4.550 0.002 0.000 0.286 155 Y C 2.483 178.464 175.900 0.135 0.000 1.155 155 Y CA 1.879 60.050 58.100 0.117 0.000 1.164 155 Y CB -0.657 37.893 38.460 0.150 0.000 0.978 155 Y HN 0.267 nan 8.280 nan 0.000 0.513 156 C N 0.298 119.606 119.300 0.013 0.000 2.467 156 C HA 0.087 4.548 4.460 0.002 0.000 0.279 156 C C 3.029 178.042 174.990 0.038 0.000 1.347 156 C CA 0.586 59.613 59.018 0.014 0.000 1.748 156 C CB -1.710 26.135 27.740 0.175 0.000 1.977 156 C HN 0.737 nan 8.230 nan 0.000 0.501 157 A N 1.911 124.705 122.820 -0.042 0.000 1.884 157 A HA -0.262 4.059 4.320 0.002 0.000 0.219 157 A C 2.351 179.933 177.584 -0.004 0.000 1.197 157 A CA 2.876 54.876 52.037 -0.061 0.000 0.637 157 A CB -1.080 17.896 19.000 -0.039 0.000 0.827 157 A HN 0.706 nan 8.150 nan 0.000 0.450 158 S N -1.321 114.368 115.700 -0.019 0.000 2.428 158 S HA -0.076 4.395 4.470 0.002 0.000 0.230 158 S C 1.824 176.392 174.600 -0.054 0.000 1.014 158 S CA 1.299 59.487 58.200 -0.021 0.000 0.957 158 S CB -0.122 63.077 63.200 -0.002 0.000 0.784 158 S HN 0.430 nan 8.310 nan 0.000 0.499 159 K N 0.311 120.636 120.400 -0.126 0.000 2.186 159 K HA 0.245 4.566 4.320 0.002 0.000 0.202 159 K C 1.561 178.141 176.600 -0.034 0.000 1.052 159 K CA 0.525 56.717 56.287 -0.158 0.000 0.965 159 K CB -0.627 31.643 32.500 -0.384 0.000 0.746 159 K HN 0.441 nan 8.250 nan 0.000 0.457 160 F N 1.713 121.583 119.950 -0.135 0.000 2.113 160 F HA -0.121 4.407 4.527 0.002 0.000 0.297 160 F C 2.455 178.212 175.800 -0.073 0.000 1.103 160 F CA 1.083 59.027 58.000 -0.092 0.000 1.248 160 F CB -1.010 37.943 39.000 -0.079 0.000 0.999 160 F HN -0.009 nan 8.300 nan 0.000 0.475 161 A N 0.518 123.412 122.820 0.125 0.000 1.909 161 A HA -0.271 4.050 4.320 0.002 0.000 0.221 161 A C 2.285 179.878 177.584 0.015 0.000 1.223 161 A CA 2.248 54.315 52.037 0.050 0.000 0.658 161 A CB -1.397 17.620 19.000 0.028 0.000 0.831 161 A HN 0.418 nan 8.150 nan 0.000 0.462 162 L N -0.820 120.398 121.223 -0.008 0.000 2.187 162 L HA -0.192 4.150 4.340 0.002 0.000 0.213 162 L C 2.660 179.505 176.870 -0.043 0.000 1.100 162 L CA 1.250 56.074 54.840 -0.027 0.000 0.765 162 L CB -0.486 41.549 42.059 -0.039 0.000 0.904 162 L HN 0.452 nan 8.230 nan 0.000 0.437 163 E N -0.058 120.107 120.200 -0.060 0.000 2.072 163 E HA -0.133 4.218 4.350 0.002 0.000 0.190 163 E C 2.200 178.774 176.600 -0.044 0.000 0.982 163 E CA 1.282 57.634 56.400 -0.081 0.000 0.803 163 E CB -0.277 29.341 29.700 -0.137 0.000 0.755 163 E HN 0.518 nan 8.360 nan 0.000 0.453 164 G N 1.638 110.429 108.800 -0.016 0.000 2.418 164 G HA2 -0.242 3.719 3.960 0.002 0.000 0.217 164 G HA3 -0.242 3.719 3.960 0.002 0.000 0.217 164 G C 1.686 176.582 174.900 -0.007 0.000 1.158 164 G CA 0.708 45.807 45.100 -0.001 0.000 0.771 164 G HN 0.207 nan 8.290 nan 0.000 0.545 165 L N 0.353 121.571 121.223 -0.008 0.000 2.046 165 L HA -0.045 4.296 4.340 0.002 0.000 0.208 165 L C 2.813 179.674 176.870 -0.015 0.000 1.077 165 L CA 1.676 56.511 54.840 -0.009 0.000 0.747 165 L CB -0.450 41.604 42.059 -0.007 0.000 0.896 165 L HN 0.270 nan 8.230 nan 0.000 0.432 166 C N -0.555 118.732 119.300 -0.023 0.000 2.473 166 C HA -0.127 4.334 4.460 0.002 0.000 0.279 166 C C 2.563 177.539 174.990 -0.023 0.000 1.250 166 C CA 0.778 59.780 59.018 -0.026 0.000 1.713 166 C CB -0.912 26.804 27.740 -0.039 0.000 2.066 166 C HN 0.582 nan 8.230 nan 0.000 0.474 167 E N 1.055 121.239 120.200 -0.026 0.000 2.065 167 E HA -0.228 4.123 4.350 0.002 0.000 0.201 167 E C 2.258 178.852 176.600 -0.010 0.000 1.016 167 E CA 1.946 58.334 56.400 -0.019 0.000 0.818 167 E CB -0.125 29.563 29.700 -0.020 0.000 0.749 167 E HN 0.578 nan 8.360 nan 0.000 0.453 168 S N 0.750 116.446 115.700 -0.008 0.000 2.359 168 S HA -0.180 4.291 4.470 0.002 0.000 0.224 168 S C 2.024 176.622 174.600 -0.004 0.000 1.035 168 S CA 0.956 59.154 58.200 -0.003 0.000 1.018 168 S CB -0.310 62.889 63.200 -0.003 0.000 0.876 168 S HN 0.237 nan 8.310 nan 0.000 0.448 169 L N 0.927 122.143 121.223 -0.011 0.000 2.083 169 L HA -0.157 4.184 4.340 0.002 0.000 0.209 169 L C 2.755 179.619 176.870 -0.010 0.000 1.083 169 L CA 1.236 56.065 54.840 -0.018 0.000 0.752 169 L CB -0.660 41.383 42.059 -0.026 0.000 0.899 169 L HN 0.365 nan 8.230 nan 0.000 0.433 170 A N -0.732 122.085 122.820 -0.005 0.000 1.968 170 A HA -0.100 4.221 4.320 0.002 0.000 0.217 170 A C 2.295 179.888 177.584 0.015 0.000 1.169 170 A CA 1.128 53.167 52.037 0.004 0.000 0.638 170 A CB -0.566 18.437 19.000 0.004 0.000 0.812 170 A HN 0.194 nan 8.150 nan 0.000 0.446 171 V N -0.225 119.698 119.914 0.014 0.000 2.343 171 V HA -0.238 3.883 4.120 0.002 0.000 0.247 171 V C 2.480 178.601 176.094 0.044 0.000 1.051 171 V CA 2.086 64.399 62.300 0.023 0.000 1.036 171 V CB -0.656 31.177 31.823 0.016 0.000 0.654 171 V HN 0.639 nan 8.190 nan 0.000 0.451 172 L N -0.432 120.823 121.223 0.053 0.000 2.007 172 L HA -0.035 4.306 4.340 0.002 0.000 0.205 172 L C 2.208 179.195 176.870 0.194 0.000 1.073 172 L CA 1.733 56.640 54.840 0.111 0.000 0.744 172 L CB -0.615 41.494 42.059 0.084 0.000 0.898 172 L HN 0.171 nan 8.230 nan 0.000 0.435 173 L N -0.822 120.470 121.223 0.115 0.000 2.051 173 L HA -0.298 4.043 4.340 0.002 0.000 0.214 173 L C 2.572 179.545 176.870 0.173 0.000 1.076 173 L CA 1.501 56.422 54.840 0.135 0.000 0.758 173 L CB -0.806 41.243 42.059 -0.015 0.000 0.890 173 L HN 0.419 nan 8.230 nan 0.000 0.433 174 L N 0.381 121.638 121.223 0.057 0.000 2.179 174 L HA -0.297 4.044 4.340 0.002 0.000 0.246 174 L C -0.434 176.424 176.870 -0.020 0.000 1.120 174 L CA 2.544 57.377 54.840 -0.010 0.000 0.846 174 L CB -1.530 40.537 42.059 0.014 0.000 0.958 174 L HN 0.270 nan 8.230 nan 0.000 0.444 175 P HA -0.105 nan 4.420 nan 0.000 0.247 175 P C 0.852 178.060 177.300 -0.154 0.000 1.225 175 P CA 1.127 64.167 63.100 -0.101 0.000 0.768 175 P CB -0.206 31.385 31.700 -0.182 0.000 1.020 176 F N -0.345 119.561 119.950 -0.073 0.000 2.727 176 F HA 0.338 4.867 4.527 0.002 0.000 0.302 176 F C 2.032 177.795 175.800 -0.062 0.000 1.097 176 F CA 0.864 58.831 58.000 -0.054 0.000 1.330 176 F CB -0.220 38.754 39.000 -0.044 0.000 1.084 176 F HN 0.081 nan 8.300 nan 0.000 0.578 177 G N 0.055 108.877 108.800 0.037 0.000 2.241 177 G HA2 -0.269 3.692 3.960 0.002 0.000 0.244 177 G HA3 -0.269 3.692 3.960 0.002 0.000 0.244 177 G C 0.151 175.001 174.900 -0.083 0.000 0.998 177 G CA 0.103 45.201 45.100 -0.003 0.000 0.621 177 G HN 0.102 nan 8.290 nan 0.000 0.519 178 V N 1.768 121.631 119.914 -0.085 0.000 2.530 178 V HA 0.568 4.689 4.120 0.002 0.000 0.282 178 V C 0.305 176.255 176.094 -0.241 0.000 1.048 178 V CA -0.315 61.948 62.300 -0.061 0.000 0.997 178 V CB 1.076 32.890 31.823 -0.016 0.000 0.987 178 V HN 0.401 nan 8.190 nan 0.000 0.477 179 H N 3.978 123.079 119.070 0.051 0.000 2.489 179 H HA 0.668 5.226 4.556 0.002 0.000 0.343 179 H C -0.521 174.825 175.328 0.030 0.000 1.086 179 H CA -0.490 55.585 56.048 0.044 0.000 1.198 179 H CB 1.692 31.483 29.762 0.049 0.000 1.490 179 H HN 0.622 nan 8.280 nan 0.000 0.504 180 L N 2.436 123.728 121.223 0.116 0.000 2.325 180 L HA 0.623 4.964 4.340 0.002 0.000 0.281 180 L C -0.967 175.934 176.870 0.052 0.000 1.004 180 L CA -0.144 54.733 54.840 0.063 0.000 0.823 180 L CB 0.880 42.952 42.059 0.021 0.000 1.236 180 L HN 0.557 nan 8.230 nan 0.000 0.415 181 S N 5.183 120.906 115.700 0.038 0.000 2.536 181 S HA 0.660 5.131 4.470 0.002 0.000 0.287 181 S C -0.821 173.749 174.600 -0.049 0.000 1.101 181 S CA -0.563 57.651 58.200 0.022 0.000 0.950 181 S CB 1.886 65.147 63.200 0.102 0.000 1.056 181 S HN 0.512 nan 8.310 nan 0.000 0.481 182 L N 2.959 124.122 121.223 -0.099 0.000 2.307 182 L HA 0.523 4.864 4.340 0.002 0.000 0.284 182 L C -0.845 175.876 176.870 -0.250 0.000 1.023 182 L CA -0.688 54.053 54.840 -0.165 0.000 0.810 182 L CB 0.936 42.892 42.059 -0.171 0.000 1.231 182 L HN 0.485 nan 8.230 nan 0.000 0.423 183 I N 3.463 123.819 120.570 -0.357 0.000 2.307 183 I HA 0.203 4.374 4.170 0.002 0.000 0.287 183 I C 0.066 175.993 176.117 -0.318 0.000 1.054 183 I CA -0.711 60.315 61.300 -0.457 0.000 1.218 183 I CB 0.657 38.069 38.000 -0.981 0.000 1.398 183 I HN 0.507 nan 8.210 nan 0.000 0.475 184 E N 5.322 125.341 120.200 -0.302 0.000 2.129 184 E HA 0.235 4.587 4.350 0.002 0.000 0.283 184 E C -0.505 176.063 176.600 -0.052 0.000 1.080 184 E CA -0.098 56.188 56.400 -0.190 0.000 0.867 184 E CB 1.277 30.858 29.700 -0.199 0.000 1.056 184 E HN 0.458 nan 8.360 nan 0.000 0.404 185 C N 2.223 121.495 119.300 -0.047 0.000 2.349 185 C HA 0.822 5.283 4.460 0.002 0.000 0.361 185 C C 1.248 176.221 174.990 -0.029 0.000 1.189 185 C CA -0.556 58.455 59.018 -0.011 0.000 2.155 185 C CB 1.333 29.058 27.740 -0.024 0.000 2.336 185 C HN 0.848 nan 8.230 nan 0.000 0.540 186 G N 0.429 109.230 108.800 0.002 0.000 2.990 186 G HA2 0.662 4.623 3.960 0.002 0.000 0.208 186 G HA3 0.662 4.623 3.960 0.002 0.000 0.208 186 G C -2.973 171.881 174.900 -0.078 0.000 1.334 186 G CA -0.858 44.206 45.100 -0.060 0.000 1.024 186 G HN 0.522 nan 8.290 nan 0.000 0.574 187 P HA 0.259 nan 4.420 nan 0.000 0.263 187 P C -0.716 176.296 177.300 -0.481 0.000 1.175 187 P CA 0.129 62.872 63.100 -0.594 0.000 0.761 187 P CB 0.896 31.814 31.700 -1.303 0.000 0.794 188 V N 3.435 123.161 119.914 -0.314 0.000 2.760 188 V HA 0.208 4.329 4.120 0.002 0.000 0.309 188 V C -0.266 175.864 176.094 0.061 0.000 1.077 188 V CA -0.615 61.611 62.300 -0.124 0.000 0.910 188 V CB 1.764 33.577 31.823 -0.016 0.000 1.008 188 V HN 0.512 nan 8.190 nan 0.000 0.424 189 H N 2.929 122.060 119.070 0.103 0.000 3.008 189 H HA 0.497 5.055 4.556 0.002 0.000 0.268 189 H C 0.578 175.982 175.328 0.126 0.000 1.323 189 H CA 0.339 56.497 56.048 0.184 0.000 1.401 189 H CB 0.586 30.400 29.762 0.086 0.000 1.556 189 H HN 0.922 nan 8.280 nan 0.000 0.502 190 T N -1.266 113.470 114.554 0.303 0.000 2.591 190 T HA 0.545 4.896 4.350 0.002 0.000 0.274 190 T C 1.137 175.967 174.700 0.217 0.000 0.945 190 T CA -0.320 61.913 62.100 0.221 0.000 1.087 190 T CB 0.961 69.950 68.868 0.202 0.000 1.416 190 T HN 0.267 nan 8.240 nan 0.000 0.514 191 A N -0.689 122.241 122.820 0.184 0.000 2.218 191 A HA 0.313 4.634 4.320 0.002 0.000 0.209 191 A C 1.700 179.360 177.584 0.126 0.000 1.168 191 A CA 0.162 52.276 52.037 0.129 0.000 0.804 191 A CB -1.228 17.829 19.000 0.096 0.000 0.834 191 A HN 0.729 nan 8.150 nan 0.000 0.482 192 F N 0.879 120.848 119.950 0.031 0.000 2.048 192 F HA -0.322 4.206 4.527 0.002 0.000 0.296 192 F C 2.121 177.879 175.800 -0.071 0.000 1.109 192 F CA 2.485 60.487 58.000 0.003 0.000 1.214 192 F CB -0.121 38.907 39.000 0.046 0.000 0.963 192 F HN 0.195 nan 8.300 nan 0.000 0.491 193 M N -0.302 119.157 119.600 -0.234 0.000 2.419 193 M HA -0.090 4.391 4.480 0.002 0.000 0.264 193 M C 1.967 178.071 176.300 -0.327 0.000 1.082 193 M CA 0.995 56.007 55.300 -0.481 0.000 1.119 193 M CB -1.132 31.085 32.600 -0.639 0.000 1.398 193 M HN 0.320 nan 8.290 nan 0.000 0.453 194 E N 1.004 121.091 120.200 -0.187 0.000 2.070 194 E HA -0.223 4.128 4.350 0.002 0.000 0.197 194 E C 1.960 178.472 176.600 -0.147 0.000 1.004 194 E CA 1.419 57.743 56.400 -0.127 0.000 0.805 194 E CB -0.038 29.627 29.700 -0.059 0.000 0.744 194 E HN 0.525 nan 8.360 nan 0.000 0.451 195 K N 0.491 120.790 120.400 -0.168 0.000 2.097 195 K HA -0.046 4.275 4.320 0.002 0.000 0.206 195 K C 0.673 177.151 176.600 -0.204 0.000 1.049 195 K CA 0.452 56.642 56.287 -0.162 0.000 0.933 195 K CB -0.077 32.339 32.500 -0.141 0.000 0.717 195 K HN -0.033 nan 8.250 nan 0.000 0.442 196 V N 3.967 123.686 119.914 -0.324 0.000 2.506 196 V HA -0.084 4.037 4.120 0.002 0.000 0.296 196 V C 0.708 176.708 176.094 -0.157 0.000 1.004 196 V CA 0.299 62.414 62.300 -0.308 0.000 1.150 196 V CB -0.719 30.838 31.823 -0.443 0.000 0.911 196 V HN 0.128 nan 8.190 nan 0.000 0.476 203 V N 2.647 122.664 119.914 0.170 0.000 2.255 203 V HA -0.236 3.885 4.120 0.002 0.000 0.247 203 V C 2.550 178.807 176.094 0.271 0.000 1.051 203 V CA 1.971 64.397 62.300 0.209 0.000 1.018 203 V CB -0.756 31.275 31.823 0.346 0.000 0.641 203 V HN 0.362 nan 8.190 nan 0.000 0.445 204 L N 0.621 122.023 121.223 0.298 0.000 1.991 204 L HA -0.311 4.030 4.340 0.002 0.000 0.221 204 L C 2.233 179.059 176.870 -0.073 0.000 1.079 204 L CA 3.027 57.854 54.840 -0.022 0.000 0.778 204 L CB -0.998 40.985 42.059 -0.126 0.000 0.893 204 L HN 0.463 nan 8.230 nan 0.000 0.437 205 D N -1.518 118.869 120.400 -0.021 0.000 2.312 205 D HA -0.122 4.519 4.640 0.002 0.000 0.211 205 D C 1.996 178.288 176.300 -0.014 0.000 0.964 205 D CA 0.508 54.489 54.000 -0.031 0.000 0.877 205 D CB 0.131 40.921 40.800 -0.016 0.000 0.924 205 D HN 0.179 nan 8.370 nan 0.000 0.515 206 R N -0.534 119.973 120.500 0.011 0.000 2.237 206 R HA 0.235 4.576 4.340 0.002 0.000 0.195 206 R C 0.617 176.930 176.300 0.022 0.000 0.956 206 R CA 0.416 56.525 56.100 0.016 0.000 1.029 206 R CB 0.227 30.540 30.300 0.021 0.000 0.972 206 R HN 0.028 nan 8.270 nan 0.000 0.493 207 T N 0.385 114.966 114.554 0.045 0.000 2.932 207 T HA 0.227 4.578 4.350 0.002 0.000 0.289 207 T C -1.056 173.679 174.700 0.058 0.000 1.039 207 T CA -1.123 61.015 62.100 0.064 0.000 1.024 207 T CB 0.925 69.849 68.868 0.093 0.000 1.090 207 T HN 0.192 nan 8.240 nan 0.000 0.496 208 D N 3.482 123.920 120.400 0.064 0.000 2.358 208 D HA 0.056 4.698 4.640 0.002 0.000 0.244 208 D C 1.654 177.996 176.300 0.070 0.000 1.163 208 D CA -0.734 53.296 54.000 0.051 0.000 0.945 208 D CB 0.713 41.552 40.800 0.065 0.000 1.152 208 D HN 0.415 nan 8.370 nan 0.000 0.451 209 I N 0.544 121.125 120.570 0.019 0.000 2.181 209 I HA -0.342 3.829 4.170 0.002 0.000 0.247 209 I C 1.936 178.029 176.117 -0.039 0.000 1.081 209 I CA 1.721 62.979 61.300 -0.071 0.000 1.340 209 I CB -0.510 37.465 38.000 -0.042 0.000 1.036 209 I HN 0.472 nan 8.210 nan 0.000 0.417 210 H N -0.315 118.776 119.070 0.034 0.000 2.395 210 H HA -0.074 4.483 4.556 0.002 0.000 0.299 210 H C 2.058 177.462 175.328 0.128 0.000 1.070 210 H CA 1.841 57.948 56.048 0.099 0.000 1.356 210 H CB 0.079 29.890 29.762 0.081 0.000 1.401 210 H HN 0.387 nan 8.280 nan 0.000 0.524 211 T N 1.194 115.903 114.554 0.258 0.000 2.746 211 T HA -0.165 4.186 4.350 0.002 0.000 0.267 211 T C 1.787 176.605 174.700 0.197 0.000 1.039 211 T CA 0.937 63.204 62.100 0.277 0.000 1.142 211 T CB -0.644 68.367 68.868 0.239 0.000 0.866 211 T HN 0.131 nan 8.240 nan 0.000 0.444 212 F N 1.911 121.842 119.950 -0.032 0.000 2.027 212 F HA -0.262 4.266 4.527 0.002 0.000 0.297 212 F C 2.426 178.136 175.800 -0.150 0.000 1.129 212 F CA 1.869 59.768 58.000 -0.168 0.000 1.195 212 F CB -0.704 38.082 39.000 -0.356 0.000 0.960 212 F HN 0.321 nan 8.300 nan 0.000 0.485 213 H N -1.062 118.062 119.070 0.089 0.000 2.353 213 H HA -0.153 4.404 4.556 0.002 0.000 0.298 213 H C 2.386 177.779 175.328 0.107 0.000 1.103 213 H CA 1.584 57.658 56.048 0.043 0.000 1.293 213 H CB -0.174 29.608 29.762 0.034 0.000 1.372 213 H HN 0.220 nan 8.280 nan 0.000 0.501 214 R N -0.291 120.392 120.500 0.305 0.000 2.092 214 R HA -0.125 4.217 4.340 0.002 0.000 0.231 214 R C 1.978 178.627 176.300 0.581 0.000 1.119 214 R CA 0.935 57.315 56.100 0.466 0.000 0.970 214 R CB -0.281 30.244 30.300 0.375 0.000 0.864 214 R HN 0.240 nan 8.270 nan 0.000 0.440 215 F N 1.055 120.948 119.950 -0.096 0.000 2.025 215 F HA -0.294 4.234 4.527 0.002 0.000 0.297 215 F C 1.918 177.673 175.800 -0.075 0.000 1.132 215 F CA 1.405 58.995 58.000 -0.683 0.000 1.191 215 F CB -0.865 37.578 39.000 -0.928 0.000 0.963 215 F HN -0.046 nan 8.300 nan 0.000 0.481 216 Y N 0.921 120.980 120.300 -0.402 0.000 2.207 216 Y HA -0.256 4.295 4.550 0.002 0.000 0.287 216 Y C 2.781 178.600 175.900 -0.135 0.000 1.156 216 Y CA 1.484 59.346 58.100 -0.397 0.000 1.182 216 Y CB -1.498 36.806 38.460 -0.259 0.000 0.979 216 Y HN 0.365 nan 8.280 nan 0.000 0.521 217 Q N -0.842 119.096 119.800 0.230 0.000 2.030 217 Q HA -0.289 4.052 4.340 0.002 0.000 0.204 217 Q C 2.243 178.350 176.000 0.179 0.000 0.986 217 Q CA 2.115 58.059 55.803 0.235 0.000 0.843 217 Q CB -0.689 28.281 28.738 0.387 0.000 0.904 217 Q HN 0.486 nan 8.270 nan 0.000 0.420 218 Y N 0.842 121.253 120.300 0.186 0.000 2.070 218 Y HA -0.290 4.262 4.550 0.002 0.000 0.280 218 Y C 1.893 177.788 175.900 -0.008 0.000 1.148 218 Y CA 1.943 60.100 58.100 0.096 0.000 1.125 218 Y CB -0.658 38.027 38.460 0.375 0.000 0.975 218 Y HN 0.183 nan 8.280 nan 0.000 0.492 219 L N -0.162 120.945 121.223 -0.193 0.000 1.997 219 L HA -0.416 3.925 4.340 0.002 0.000 0.227 219 L C 2.746 179.397 176.870 -0.365 0.000 1.087 219 L CA 1.954 56.577 54.840 -0.362 0.000 0.797 219 L CB -1.256 40.517 42.059 -0.476 0.000 0.902 219 L HN 0.455 nan 8.230 nan 0.000 0.441 220 A N -0.719 121.937 122.820 -0.274 0.000 1.892 220 A HA -0.247 4.074 4.320 0.002 0.000 0.218 220 A C 2.214 179.684 177.584 -0.190 0.000 1.188 220 A CA 1.818 53.731 52.037 -0.207 0.000 0.631 220 A CB -0.813 18.101 19.000 -0.144 0.000 0.822 220 A HN 0.471 nan 8.150 nan 0.000 0.447 221 L N 0.614 121.712 121.223 -0.208 0.000 2.141 221 L HA -0.141 4.200 4.340 0.002 0.000 0.209 221 L C 2.824 179.560 176.870 -0.222 0.000 1.094 221 L CA 2.266 56.997 54.840 -0.181 0.000 0.763 221 L CB -0.731 41.230 42.059 -0.164 0.000 0.908 221 L HN 0.667 nan 8.230 nan 0.000 0.437 222 S N 0.215 115.671 115.700 -0.407 0.000 2.343 222 S HA -0.240 4.231 4.470 0.002 0.000 0.219 222 S C 1.845 176.377 174.600 -0.113 0.000 1.033 222 S CA 1.098 59.098 58.200 -0.335 0.000 1.014 222 S CB -0.466 62.373 63.200 -0.602 0.000 0.915 222 S HN 0.421 nan 8.310 nan 0.000 0.435 223 K N 1.478 121.786 120.400 -0.154 0.000 2.034 223 K HA -0.288 4.033 4.320 0.002 0.000 0.214 223 K C 2.634 179.239 176.600 0.008 0.000 1.051 223 K CA 1.913 58.156 56.287 -0.073 0.000 0.931 223 K CB -0.503 31.926 32.500 -0.119 0.000 0.715 223 K HN 0.717 nan 8.250 nan 0.000 0.446 224 Q N 1.416 121.201 119.800 -0.025 0.000 2.119 224 Q HA -0.125 4.217 4.340 0.002 0.000 0.201 224 Q C 2.073 178.095 176.000 0.037 0.000 0.972 224 Q CA 1.257 57.065 55.803 0.007 0.000 0.847 224 Q CB 0.071 28.798 28.738 -0.018 0.000 0.903 224 Q HN 0.129 nan 8.270 nan 0.000 0.433 225 V N 0.766 120.697 119.914 0.028 0.000 2.427 225 V HA -0.208 3.913 4.120 0.002 0.000 0.248 225 V C 2.000 178.145 176.094 0.084 0.000 1.051 225 V CA 1.693 64.018 62.300 0.041 0.000 1.048 225 V CB -0.763 31.082 31.823 0.037 0.000 0.666 225 V HN 0.380 nan 8.190 nan 0.000 0.456 226 F N 0.955 120.892 119.950 -0.022 0.000 2.046 226 F HA -0.214 4.314 4.527 0.002 0.000 0.297 226 F C 2.671 178.449 175.800 -0.038 0.000 1.123 226 F CA 2.273 60.258 58.000 -0.026 0.000 1.199 226 F CB -0.364 38.622 39.000 -0.024 0.000 0.972 226 F HN -0.089 nan 8.300 nan 0.000 0.474 227 R N 0.293 120.952 120.500 0.265 0.000 2.159 227 R HA -0.276 4.065 4.340 0.002 0.000 0.249 227 R C 2.161 178.524 176.300 0.106 0.000 1.136 227 R CA 2.539 58.773 56.100 0.224 0.000 0.951 227 R CB -0.473 29.920 30.300 0.155 0.000 0.876 227 R HN 0.462 nan 8.270 nan 0.000 0.440 228 E N -1.326 118.899 120.200 0.043 0.000 2.107 228 E HA -0.123 4.229 4.350 0.002 0.000 0.191 228 E C 1.672 178.243 176.600 -0.049 0.000 0.982 228 E CA 1.077 57.478 56.400 0.002 0.000 0.809 228 E CB 0.054 29.748 29.700 -0.008 0.000 0.756 228 E HN 0.455 nan 8.360 nan 0.000 0.459 229 A N 1.238 123.994 122.820 -0.107 0.000 2.140 229 A HA 0.406 4.727 4.320 0.002 0.000 0.209 229 A C 1.294 178.722 177.584 -0.260 0.000 1.181 229 A CA 0.224 52.169 52.037 -0.152 0.000 0.824 229 A CB 0.150 19.081 19.000 -0.114 0.000 0.879 229 A HN 0.183 nan 8.150 nan 0.000 0.480 230 A N 0.670 123.193 122.820 -0.496 0.000 2.583 230 A HA 0.205 4.526 4.320 0.002 0.000 0.249 230 A C 0.363 177.686 177.584 -0.433 0.000 1.035 230 A CA 0.427 51.962 52.037 -0.836 0.000 0.777 230 A CB -0.361 17.706 19.000 -1.554 0.000 0.942 230 A HN 0.640 nan 8.150 nan 0.000 0.516 231 Q N 1.526 121.151 119.800 -0.290 0.000 2.256 231 Q HA 0.228 4.569 4.340 0.002 0.000 0.232 231 Q C -0.364 175.618 176.000 -0.030 0.000 0.965 231 Q CA -0.808 54.934 55.803 -0.102 0.000 0.908 231 Q CB 0.615 29.309 28.738 -0.074 0.000 1.209 231 Q HN 0.849 nan 8.270 nan 0.000 0.489 232 N N 1.722 120.425 118.700 0.005 0.000 2.530 232 N HA 0.150 4.891 4.740 0.002 0.000 0.277 232 N C -1.983 173.480 175.510 -0.079 0.000 1.168 232 N CA -1.654 51.390 53.050 -0.009 0.000 0.979 232 N CB 0.898 39.368 38.487 -0.028 0.000 1.141 232 N HN 0.376 nan 8.380 nan 0.000 0.459 233 P HA -0.088 nan 4.420 nan 0.000 0.221 233 P C 0.134 177.292 177.300 -0.236 0.000 1.145 233 P CA 1.257 64.211 63.100 -0.245 0.000 0.795 233 P CB 0.394 31.838 31.700 -0.427 0.000 0.775 234 E N -0.227 119.823 120.200 -0.249 0.000 2.371 234 E HA -0.077 4.274 4.350 0.002 0.000 0.194 234 E C 1.799 178.383 176.600 -0.026 0.000 1.012 234 E CA 0.589 56.933 56.400 -0.093 0.000 0.860 234 E CB -0.496 29.169 29.700 -0.059 0.000 0.811 234 E HN 0.429 nan 8.360 nan 0.000 0.502 235 E N 0.403 120.589 120.200 -0.023 0.000 2.122 235 E HA -0.060 4.291 4.350 0.002 0.000 0.190 235 E C 2.009 178.632 176.600 0.038 0.000 0.977 235 E CA 0.846 57.249 56.400 0.006 0.000 0.820 235 E CB 0.132 29.832 29.700 0.000 0.000 0.770 235 E HN 0.137 nan 8.360 nan 0.000 0.462 236 V N 1.831 121.779 119.914 0.055 0.000 2.379 236 V HA -0.200 3.922 4.120 0.002 0.000 0.245 236 V C 2.481 178.741 176.094 0.276 0.000 1.044 236 V CA 1.737 64.124 62.300 0.144 0.000 1.036 236 V CB -0.761 31.154 31.823 0.152 0.000 0.664 236 V HN 0.242 nan 8.190 nan 0.000 0.453 237 A N -0.307 122.597 122.820 0.140 0.000 1.940 237 A HA -0.225 4.096 4.320 0.002 0.000 0.219 237 A C 2.190 179.848 177.584 0.125 0.000 1.176 237 A CA 1.718 53.806 52.037 0.086 0.000 0.631 237 A CB -0.433 18.533 19.000 -0.056 0.000 0.814 237 A HN 0.523 nan 8.150 nan 0.000 0.446 238 E N -0.102 120.139 120.200 0.068 0.000 2.153 238 E HA -0.120 4.231 4.350 0.002 0.000 0.194 238 E C 2.190 178.805 176.600 0.024 0.000 0.988 238 E CA 1.289 57.707 56.400 0.031 0.000 0.811 238 E CB -0.514 29.196 29.700 0.017 0.000 0.746 238 E HN 0.449 nan 8.360 nan 0.000 0.466 239 V N 0.836 120.775 119.914 0.042 0.000 2.295 239 V HA -0.243 3.878 4.120 0.002 0.000 0.246 239 V C 2.125 178.132 176.094 -0.144 0.000 1.049 239 V CA 1.667 63.928 62.300 -0.065 0.000 1.024 239 V CB -0.740 31.030 31.823 -0.089 0.000 0.648 239 V HN 0.105 nan 8.190 nan 0.000 0.447 240 F N -0.197 119.658 119.950 -0.159 0.000 2.154 240 F HA -0.225 4.303 4.527 0.002 0.000 0.301 240 F C 2.203 177.878 175.800 -0.208 0.000 1.087 240 F CA 1.660 59.549 58.000 -0.186 0.000 1.274 240 F CB -0.688 38.220 39.000 -0.153 0.000 1.009 240 F HN 0.053 nan 8.300 nan 0.000 0.485 241 L N -0.812 120.426 121.223 0.025 0.000 2.046 241 L HA -0.235 4.107 4.340 0.002 0.000 0.208 241 L C 2.370 179.189 176.870 -0.085 0.000 1.077 241 L CA 1.687 56.500 54.840 -0.045 0.000 0.747 241 L CB -0.831 41.206 42.059 -0.036 0.000 0.896 241 L HN 0.159 nan 8.230 nan 0.000 0.432 242 T N -0.464 114.007 114.554 -0.139 0.000 2.777 242 T HA -0.145 4.206 4.350 0.002 0.000 0.266 242 T C 1.974 176.456 174.700 -0.364 0.000 1.040 242 T CA 1.124 63.109 62.100 -0.192 0.000 1.141 242 T CB -0.276 68.474 68.868 -0.197 0.000 0.868 242 T HN 0.445 nan 8.240 nan 0.000 0.444 243 A N 2.308 124.763 122.820 -0.609 0.000 1.865 243 A HA -0.070 4.251 4.320 0.002 0.000 0.217 243 A C 2.187 179.583 177.584 -0.313 0.000 1.191 243 A CA 1.874 53.430 52.037 -0.802 0.000 0.623 243 A CB -0.785 17.738 19.000 -0.796 0.000 0.826 243 A HN 0.567 nan 8.150 nan 0.000 0.444 244 L N -2.742 118.376 121.223 -0.174 0.000 2.552 244 L HA 0.228 4.569 4.340 0.002 0.000 0.227 244 L C 1.865 178.723 176.870 -0.019 0.000 1.146 244 L CA 1.301 56.110 54.840 -0.051 0.000 0.858 244 L CB -0.547 41.521 42.059 0.016 0.000 0.969 244 L HN 0.190 nan 8.230 nan 0.000 0.451 245 R N 0.908 121.377 120.500 -0.052 0.000 2.127 245 R HA 0.320 4.661 4.340 0.002 0.000 0.217 245 R C 1.032 177.314 176.300 -0.030 0.000 1.074 245 R CA 0.548 56.640 56.100 -0.013 0.000 0.991 245 R CB -0.133 30.161 30.300 -0.009 0.000 0.895 245 R HN 0.467 nan 8.270 nan 0.000 0.450 246 A N 2.610 125.397 122.820 -0.056 0.000 2.545 246 A HA 0.061 4.382 4.320 0.002 0.000 0.253 246 A C -1.566 175.986 177.584 -0.053 0.000 1.074 246 A CA -1.003 51.020 52.037 -0.023 0.000 0.760 246 A CB 0.104 19.129 19.000 0.041 0.000 1.005 246 A HN 0.095 nan 8.150 nan 0.000 0.506 247 P HA -0.138 nan 4.420 nan 0.000 0.217 247 P C 0.352 177.585 177.300 -0.113 0.000 1.148 247 P CA 1.549 64.615 63.100 -0.056 0.000 0.828 247 P CB 0.164 31.852 31.700 -0.021 0.000 0.783 248 K N -0.008 120.340 120.400 -0.087 0.000 2.756 248 K HA 0.270 4.591 4.320 0.002 0.000 0.218 248 K C -2.749 173.834 176.600 -0.028 0.000 1.057 248 K CA -1.828 54.398 56.287 -0.101 0.000 1.056 248 K CB 1.305 33.805 32.500 -0.001 0.000 1.235 248 K HN -0.122 nan 8.250 nan 0.000 0.547 249 P HA 0.035 nan 4.420 nan 0.000 0.271 249 P C -0.144 177.238 177.300 0.136 0.000 1.216 249 P CA 0.007 63.179 63.100 0.120 0.000 0.771 249 P CB 0.959 32.710 31.700 0.085 0.000 0.864 250 T N 1.127 115.723 114.554 0.069 0.000 2.689 250 T HA 0.057 4.408 4.350 0.002 0.000 0.308 250 T C 1.152 175.802 174.700 -0.083 0.000 1.021 250 T CA -0.645 61.384 62.100 -0.118 0.000 0.973 250 T CB 0.261 68.887 68.868 -0.404 0.000 1.113 250 T HN 0.228 nan 8.240 nan 0.000 0.522 251 L N -0.677 120.475 121.223 -0.119 0.000 2.418 251 L HA 0.361 4.703 4.340 0.002 0.000 0.218 251 L C 0.787 177.560 176.870 -0.161 0.000 1.125 251 L CA 1.141 55.929 54.840 -0.086 0.000 0.835 251 L CB -0.514 41.504 42.059 -0.069 0.000 0.953 251 L HN 0.479 nan 8.230 nan 0.000 0.454 252 R N -1.455 118.857 120.500 -0.312 0.000 2.604 252 R HA 0.432 4.774 4.340 0.002 0.000 0.281 252 R C -1.794 174.060 176.300 -0.742 0.000 1.020 252 R CA -0.585 55.229 56.100 -0.475 0.000 0.899 252 R CB 1.845 31.857 30.300 -0.479 0.000 1.205 252 R HN -0.113 nan 8.270 nan 0.000 0.450 253 Y N 1.897 121.822 120.300 -0.623 0.000 2.406 253 Y HA 0.450 5.001 4.550 0.002 0.000 0.340 253 Y C -0.702 174.810 175.900 -0.646 0.000 0.975 253 Y CA -0.613 57.204 58.100 -0.472 0.000 1.056 253 Y CB 1.540 39.819 38.460 -0.302 0.000 1.210 253 Y HN 0.387 nan 8.280 nan 0.000 0.448 254 F N 0.199 120.174 119.950 0.041 0.000 2.450 254 F HA 0.327 4.856 4.527 0.002 0.000 0.332 254 F C 1.266 177.079 175.800 0.022 0.000 1.093 254 F CA -0.816 57.191 58.000 0.011 0.000 1.003 254 F CB 1.871 40.874 39.000 0.006 0.000 1.151 254 F HN 0.522 nan 8.300 nan 0.000 0.474 255 T N -2.977 111.669 114.554 0.154 0.000 3.081 255 T HA 0.157 4.508 4.350 0.002 0.000 0.250 255 T C 0.405 175.165 174.700 0.100 0.000 1.100 255 T CA 0.559 62.714 62.100 0.091 0.000 1.038 255 T CB -0.170 68.727 68.868 0.050 0.000 0.962 255 T HN 0.680 nan 8.240 nan 0.000 0.516 256 T N -0.664 113.975 114.554 0.142 0.000 2.840 256 T HA 0.346 4.697 4.350 0.002 0.000 0.317 256 T C -0.687 174.070 174.700 0.094 0.000 1.401 256 T CA -0.606 61.551 62.100 0.095 0.000 1.028 256 T CB 1.973 70.890 68.868 0.082 0.000 1.317 256 T HN 0.038 nan 8.240 nan 0.000 0.495 257 E N 0.472 120.683 120.200 0.019 0.000 2.472 257 E HA 0.114 4.465 4.350 0.002 0.000 0.196 257 E C 1.961 178.519 176.600 -0.070 0.000 1.033 257 E CA -0.229 56.149 56.400 -0.036 0.000 0.886 257 E CB 0.200 29.871 29.700 -0.049 0.000 0.944 257 E HN 0.571 nan 8.360 nan 0.000 0.492 258 R N 0.500 120.942 120.500 -0.096 0.000 2.140 258 R HA -0.202 4.139 4.340 0.002 0.000 0.250 258 R C 0.939 177.046 176.300 -0.321 0.000 1.150 258 R CA 1.822 57.760 56.100 -0.270 0.000 0.966 258 R CB -0.170 29.875 30.300 -0.425 0.000 0.869 258 R HN 0.084 nan 8.270 nan 0.000 0.445 259 F N -0.654 119.266 119.950 -0.050 0.000 2.695 259 F HA 0.206 4.734 4.527 0.002 0.000 0.303 259 F C 1.274 177.027 175.800 -0.079 0.000 1.091 259 F CA -0.517 57.462 58.000 -0.035 0.000 1.300 259 F CB -0.017 38.988 39.000 0.008 0.000 1.071 259 F HN -0.053 nan 8.300 nan 0.000 0.578 260 L N 2.030 123.244 121.223 -0.016 0.000 2.021 260 L HA -0.169 4.172 4.340 0.002 0.000 0.215 260 L C -0.000 176.828 176.870 -0.069 0.000 1.074 260 L CA 2.346 57.102 54.840 -0.140 0.000 0.760 260 L CB -1.890 40.027 42.059 -0.238 0.000 0.889 260 L HN -0.014 nan 8.230 nan 0.000 0.433 261 P HA -0.200 nan 4.420 nan 0.000 0.214 261 P C 2.023 179.342 177.300 0.032 0.000 1.163 261 P CA 1.210 64.300 63.100 -0.015 0.000 0.883 261 P CB -0.064 31.622 31.700 -0.024 0.000 0.788 262 L N -0.396 120.872 121.223 0.074 0.000 2.042 262 L HA -0.124 4.217 4.340 0.002 0.000 0.210 262 L C 2.624 179.592 176.870 0.162 0.000 1.076 262 L CA 1.490 56.417 54.840 0.145 0.000 0.749 262 L CB -1.908 40.287 42.059 0.226 0.000 0.893 262 L HN -0.064 nan 8.230 nan 0.000 0.432 263 L N -0.930 120.357 121.223 0.107 0.000 2.012 263 L HA -0.289 4.052 4.340 0.002 0.000 0.210 263 L C 2.752 179.636 176.870 0.023 0.000 1.073 263 L CA 1.471 56.339 54.840 0.046 0.000 0.748 263 L CB -0.291 41.751 42.059 -0.028 0.000 0.891 263 L HN 0.308 nan 8.230 nan 0.000 0.431 264 R N -0.645 119.858 120.500 0.005 0.000 2.112 264 R HA -0.294 4.048 4.340 0.002 0.000 0.242 264 R C 2.268 178.585 176.300 0.029 0.000 1.137 264 R CA 2.325 58.425 56.100 -0.001 0.000 0.944 264 R CB -0.475 29.819 30.300 -0.011 0.000 0.857 264 R HN 0.352 nan 8.270 nan 0.000 0.435 265 M N 0.292 119.928 119.600 0.061 0.000 2.106 265 M HA -0.262 4.219 4.480 0.002 0.000 0.259 265 M C 2.300 178.666 176.300 0.110 0.000 1.068 265 M CA 1.737 57.090 55.300 0.089 0.000 1.100 265 M CB -0.071 32.608 32.600 0.132 0.000 1.351 265 M HN 0.028 nan 8.290 nan 0.000 0.404 266 R N 0.098 120.672 120.500 0.123 0.000 2.081 266 R HA -0.132 4.209 4.340 0.002 0.000 0.235 266 R C 2.028 178.337 176.300 0.015 0.000 1.131 266 R CA 1.886 58.022 56.100 0.060 0.000 0.960 266 R CB -0.388 29.867 30.300 -0.075 0.000 0.856 266 R HN 0.478 nan 8.270 nan 0.000 0.436 267 L N -0.282 120.946 121.223 0.009 0.000 2.109 267 L HA -0.109 4.232 4.340 0.002 0.000 0.207 267 L C 2.105 178.983 176.870 0.012 0.000 1.086 267 L CA 1.472 56.312 54.840 0.001 0.000 0.760 267 L CB -0.507 41.547 42.059 -0.008 0.000 0.910 267 L HN 0.229 nan 8.230 nan 0.000 0.437 268 D N 0.056 120.469 120.400 0.022 0.000 2.219 268 D HA -0.199 4.442 4.640 0.002 0.000 0.205 268 D C 0.767 177.084 176.300 0.028 0.000 0.970 268 D CA 0.757 54.770 54.000 0.023 0.000 0.851 268 D CB 0.160 40.973 40.800 0.023 0.000 0.943 268 D HN 0.335 nan 8.370 nan 0.000 0.488 269 D N -0.392 120.032 120.400 0.040 0.000 2.389 269 D HA 0.091 4.732 4.640 0.002 0.000 0.256 269 D C -1.826 174.498 176.300 0.039 0.000 1.239 269 D CA -1.737 52.287 54.000 0.041 0.000 0.925 269 D CB 1.849 42.679 40.800 0.050 0.000 1.145 269 D HN 0.011 nan 8.370 nan 0.000 0.542 270 P HA -0.169 nan 4.420 nan 0.000 0.220 270 P C 1.395 178.708 177.300 0.022 0.000 1.148 270 P CA 0.810 63.921 63.100 0.019 0.000 0.803 270 P CB 0.168 31.876 31.700 0.013 0.000 0.782 271 S N -0.778 114.938 115.700 0.026 0.000 2.507 271 S HA 0.078 4.549 4.470 0.002 0.000 0.235 271 S C 1.826 176.449 174.600 0.039 0.000 0.988 271 S CA 0.918 59.133 58.200 0.026 0.000 0.944 271 S CB -1.686 61.528 63.200 0.024 0.000 0.762 271 S HN 0.334 nan 8.310 nan 0.000 0.526 272 G N 0.975 109.808 108.800 0.056 0.000 2.180 272 G HA2 -0.358 3.603 3.960 0.002 0.000 0.263 272 G HA3 -0.358 3.603 3.960 0.002 0.000 0.263 272 G C 0.989 175.963 174.900 0.123 0.000 0.989 272 G CA 0.934 46.090 45.100 0.093 0.000 0.692 272 G HN 1.154 nan 8.290 nan 0.000 0.526 273 S N -0.492 115.260 115.700 0.086 0.000 2.387 273 S HA -0.062 4.409 4.470 0.002 0.000 0.226 273 S C 1.736 176.385 174.600 0.082 0.000 1.026 273 S CA 1.259 59.503 58.200 0.073 0.000 0.972 273 S CB -0.389 62.836 63.200 0.042 0.000 0.814 273 S HN 0.680 nan 8.310 nan 0.000 0.477 274 N N 0.688 119.442 118.700 0.089 0.000 2.043 274 N HA -0.181 4.560 4.740 0.002 0.000 0.193 274 N C 1.698 177.268 175.510 0.100 0.000 1.037 274 N CA 1.724 54.823 53.050 0.081 0.000 0.851 274 N CB -0.371 38.170 38.487 0.090 0.000 1.027 274 N HN 0.469 nan 8.380 nan 0.000 0.422 275 Y N 2.492 122.821 120.300 0.048 0.000 2.053 275 Y HA -0.286 4.265 4.550 0.002 0.000 0.277 275 Y C 2.341 178.286 175.900 0.074 0.000 1.159 275 Y CA 1.406 59.543 58.100 0.062 0.000 1.125 275 Y CB -0.730 37.769 38.460 0.065 0.000 0.969 275 Y HN -0.194 nan 8.280 nan 0.000 0.492 276 V N -0.172 119.842 119.914 0.168 0.000 2.277 276 V HA -0.454 3.667 4.120 0.002 0.000 0.253 276 V C 2.372 178.455 176.094 -0.019 0.000 1.067 276 V CA 2.594 64.930 62.300 0.061 0.000 1.047 276 V CB -1.360 30.537 31.823 0.124 0.000 0.649 276 V HN 0.556 nan 8.190 nan 0.000 0.447 277 T N -0.375 114.181 114.554 0.002 0.000 2.674 277 T HA -0.139 4.212 4.350 0.002 0.000 0.265 277 T C 2.050 176.757 174.700 0.011 0.000 1.039 277 T CA 1.683 63.795 62.100 0.020 0.000 1.150 277 T CB -0.485 68.392 68.868 0.016 0.000 0.864 277 T HN 0.608 nan 8.240 nan 0.000 0.427 278 A N 1.397 124.188 122.820 -0.048 0.000 1.869 278 A HA -0.212 4.109 4.320 0.002 0.000 0.218 278 A C 2.245 179.766 177.584 -0.105 0.000 1.203 278 A CA 2.462 54.458 52.037 -0.067 0.000 0.638 278 A CB -0.781 18.171 19.000 -0.080 0.000 0.831 278 A HN 0.481 nan 8.150 nan 0.000 0.450 279 M N -1.467 117.969 119.600 -0.273 0.000 2.319 279 M HA -0.043 4.438 4.480 0.002 0.000 0.265 279 M C 1.740 178.013 176.300 -0.045 0.000 1.068 279 M CA 2.135 57.297 55.300 -0.231 0.000 1.118 279 M CB -0.710 31.582 32.600 -0.514 0.000 1.395 279 M HN 0.641 nan 8.290 nan 0.000 0.435 280 H N -0.180 118.877 119.070 -0.023 0.000 2.293 280 H HA -0.086 4.471 4.556 0.002 0.000 0.300 280 H C 2.261 177.705 175.328 0.194 0.000 1.082 280 H CA 2.448 58.596 56.048 0.166 0.000 1.308 280 H CB -0.064 29.794 29.762 0.160 0.000 1.375 280 H HN 0.344 nan 8.280 nan 0.000 0.495 281 R N 0.056 120.687 120.500 0.218 0.000 2.094 281 R HA -0.201 4.140 4.340 0.002 0.000 0.239 281 R C 2.301 178.619 176.300 0.030 0.000 1.137 281 R CA 2.013 58.195 56.100 0.138 0.000 0.943 281 R CB -0.244 30.119 30.300 0.104 0.000 0.850 281 R HN 0.372 nan 8.270 nan 0.000 0.433 282 E N -0.336 119.858 120.200 -0.011 0.000 2.070 282 E HA -0.178 4.174 4.350 0.002 0.000 0.197 282 E C 1.846 178.388 176.600 -0.097 0.000 1.004 282 E CA 1.938 58.316 56.400 -0.036 0.000 0.805 282 E CB -0.027 29.658 29.700 -0.025 0.000 0.744 282 E HN 0.197 nan 8.360 nan 0.000 0.451 283 V N -0.682 119.104 119.914 -0.214 0.000 2.379 283 V HA -0.141 3.980 4.120 0.002 0.000 0.245 283 V C 1.330 177.039 176.094 -0.641 0.000 1.044 283 V CA 1.676 63.695 62.300 -0.468 0.000 1.036 283 V CB -0.458 30.993 31.823 -0.621 0.000 0.664 283 V HN 0.224 nan 8.190 nan 0.000 0.453 284 F N 0.247 120.141 119.950 -0.094 0.000 2.683 284 F HA 0.670 5.198 4.527 0.002 0.000 0.306 284 F C 1.345 177.141 175.800 -0.007 0.000 1.102 284 F CA -0.019 57.941 58.000 -0.066 0.000 1.244 284 F CB -0.212 38.690 39.000 -0.163 0.000 1.029 284 F HN 0.246 nan 8.300 nan 0.000 0.545 285 G N 0.000 108.869 108.800 0.115 0.000 5.446 285 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 285 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 285 G CA 0.000 45.165 45.100 0.108 0.000 0.502 285 G HN 0.000 nan 8.290 nan 0.000 0.925