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 1gv0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKITVIGAGN VGATTAFRLA EKQLARELVL LDVVEGIPQG KALDMYESGP DATA SEQUENCE VGLFDTKVTG SNDYADTANS DIVVITAGLX XXXXXXXXXL LSMNAGIVRE DATA SEQUENCE VTGRIMEHSK NPIIVVVSNP LDIMTHVAWQ KSGLPKERVI GMAGVLDSAR DATA SEQUENCE FRSFIAMELG VSMQDVTACV LGGHGDAMVP VVKYTTVAGI PVADLISAER DATA SEQUENCE IAELVERTRT GGAEIVNHLK QGSAFYSPAT SVVEMVESIV LDRKRVLTCA DATA SEQUENCE VSLDGQYGID GTFVGVPVKL GKNGVEHIYE IKLDQSDLDL LQKSAKIVDE DATA SEQUENCE NCKML 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 K N 5.692 126.106 120.400 0.024 0.000 2.450 2 K HA 0.779 5.099 4.320 0.000 0.000 0.257 2 K C -1.671 174.944 176.600 0.024 0.000 0.953 2 K CA -0.462 55.839 56.287 0.023 0.000 0.844 2 K CB 1.139 33.652 32.500 0.022 0.000 1.103 2 K HN 0.849 nan 8.250 nan 0.000 0.429 3 I N 2.563 123.145 120.570 0.021 0.000 2.493 3 I HA 0.301 4.472 4.170 0.000 0.000 0.298 3 I C -0.383 175.743 176.117 0.016 0.000 0.998 3 I CA -0.855 60.457 61.300 0.021 0.000 1.137 3 I CB 2.404 40.414 38.000 0.017 0.000 1.310 3 I HN 0.534 nan 8.210 nan 0.000 0.445 4 T N 4.801 119.365 114.554 0.018 0.000 2.841 4 T HA 0.420 4.770 4.350 0.000 0.000 0.285 4 T C -0.586 174.120 174.700 0.010 0.000 0.991 4 T CA -0.403 61.701 62.100 0.007 0.000 0.966 4 T CB 1.826 70.698 68.868 0.008 0.000 0.962 4 T HN 0.167 nan 8.240 nan 0.000 0.438 5 V N 5.450 125.363 119.914 -0.001 0.000 2.334 5 V HA 0.385 4.505 4.120 0.000 0.000 0.281 5 V C -0.080 176.007 176.094 -0.012 0.000 1.016 5 V CA -0.902 61.400 62.300 0.005 0.000 0.832 5 V CB 0.948 32.778 31.823 0.010 0.000 0.999 5 V HN 0.739 nan 8.190 nan 0.000 0.439 6 I N 4.276 124.846 120.570 -0.000 0.000 2.416 6 I HA 0.578 4.748 4.170 0.000 0.000 0.288 6 I C 0.878 176.994 176.117 -0.002 0.000 1.051 6 I CA 0.533 61.828 61.300 -0.008 0.000 1.375 6 I CB 0.509 38.533 38.000 0.040 0.000 1.407 6 I HN 0.873 nan 8.210 nan 0.000 0.516 7 G N 4.760 113.549 108.800 -0.018 0.000 3.434 7 G HA2 0.125 4.085 3.960 0.000 0.000 0.686 7 G HA3 0.125 4.085 3.960 0.000 0.000 0.686 7 G C -0.098 174.785 174.900 -0.029 0.000 1.099 7 G CA -0.298 44.793 45.100 -0.016 0.000 0.931 7 G HN 0.976 nan 8.290 nan 0.000 0.520 8 A N 1.722 124.518 122.820 -0.040 0.000 2.545 8 A HA 0.756 5.076 4.320 0.000 0.000 0.277 8 A C 1.525 179.066 177.584 -0.072 0.000 1.301 8 A CA 1.236 53.244 52.037 -0.049 0.000 0.935 8 A CB -0.070 18.902 19.000 -0.047 0.000 1.093 8 A HN 2.095 nan 8.150 nan 0.000 0.519 9 G N -0.701 108.051 108.800 -0.081 0.000 2.535 9 G HA2 0.218 4.178 3.960 0.000 0.000 0.282 9 G HA3 0.218 4.178 3.960 0.000 0.000 0.282 9 G C 0.682 175.470 174.900 -0.187 0.000 1.350 9 G CA -0.250 44.773 45.100 -0.128 0.000 1.039 9 G HN 0.238 nan 8.290 nan 0.000 0.509 10 N N -1.045 117.457 118.700 -0.330 0.000 2.060 10 N HA -0.178 4.562 4.740 0.000 0.000 0.195 10 N C 2.380 177.731 175.510 -0.264 0.000 1.028 10 N CA 1.382 54.090 53.050 -0.569 0.000 0.861 10 N CB -0.460 37.247 38.487 -1.300 0.000 1.029 10 N HN 0.190 nan 8.380 nan 0.000 0.428 11 V N 0.883 120.732 119.914 -0.108 0.000 2.237 11 V HA -0.156 3.964 4.120 0.000 0.000 0.245 11 V C 2.490 178.596 176.094 0.021 0.000 1.046 11 V CA 2.180 64.495 62.300 0.025 0.000 1.007 11 V CB -1.203 30.643 31.823 0.038 0.000 0.638 11 V HN 0.380 nan 8.190 nan 0.000 0.445 12 G N -1.005 107.792 108.800 -0.005 0.000 2.443 12 G HA2 -0.112 3.848 3.960 0.000 0.000 0.219 12 G HA3 -0.112 3.848 3.960 0.000 0.000 0.219 12 G C 1.659 176.567 174.900 0.013 0.000 1.131 12 G CA 0.995 46.099 45.100 0.007 0.000 0.775 12 G HN 0.611 nan 8.290 nan 0.000 0.547 13 A N 0.163 122.976 122.820 -0.011 0.000 1.930 13 A HA 0.109 4.429 4.320 0.000 0.000 0.215 13 A C 2.488 180.116 177.584 0.073 0.000 1.176 13 A CA 2.095 54.135 52.037 0.005 0.000 0.632 13 A CB -0.625 18.341 19.000 -0.056 0.000 0.819 13 A HN 0.234 nan 8.150 nan 0.000 0.445 14 T N -0.150 114.451 114.554 0.078 0.000 2.821 14 T HA -0.100 4.250 4.350 0.000 0.000 0.267 14 T C 1.993 176.806 174.700 0.188 0.000 1.046 14 T CA 1.900 64.112 62.100 0.186 0.000 1.139 14 T CB -0.408 68.590 68.868 0.215 0.000 0.871 14 T HN 0.513 nan 8.240 nan 0.000 0.454 15 T N 1.969 116.593 114.554 0.117 0.000 2.674 15 T HA -0.017 4.333 4.350 0.000 0.000 0.265 15 T C 2.427 177.167 174.700 0.068 0.000 1.039 15 T CA 1.229 63.377 62.100 0.082 0.000 1.150 15 T CB -0.602 68.300 68.868 0.057 0.000 0.864 15 T HN 0.416 nan 8.240 nan 0.000 0.427 16 A N 1.195 124.060 122.820 0.075 0.000 1.908 16 A HA -0.095 4.225 4.320 0.000 0.000 0.218 16 A C 2.031 179.667 177.584 0.087 0.000 1.181 16 A CA 1.619 53.695 52.037 0.065 0.000 0.627 16 A CB -1.035 18.005 19.000 0.067 0.000 0.818 16 A HN 0.466 nan 8.150 nan 0.000 0.445 17 F N 0.518 120.451 119.950 -0.029 0.000 2.095 17 F HA -0.163 4.364 4.527 0.000 0.000 0.298 17 F C 2.342 178.067 175.800 -0.125 0.000 1.104 17 F CA 1.999 59.965 58.000 -0.057 0.000 1.232 17 F CB -0.519 38.486 39.000 0.008 0.000 0.987 17 F HN 0.203 nan 8.300 nan 0.000 0.475 18 R N -0.311 120.103 120.500 -0.144 0.000 2.081 18 R HA -0.168 4.172 4.340 0.000 0.000 0.235 18 R C 2.156 178.302 176.300 -0.256 0.000 1.131 18 R CA 1.509 57.458 56.100 -0.252 0.000 0.960 18 R CB -0.516 29.745 30.300 -0.065 0.000 0.856 18 R HN 0.309 nan 8.270 nan 0.000 0.436 19 L N 0.203 121.333 121.223 -0.156 0.000 2.141 19 L HA -0.043 4.297 4.340 0.000 0.000 0.209 19 L C 2.260 179.005 176.870 -0.209 0.000 1.094 19 L CA 1.791 56.551 54.840 -0.132 0.000 0.763 19 L CB -0.710 41.315 42.059 -0.058 0.000 0.908 19 L HN 0.227 nan 8.230 nan 0.000 0.437 20 A N -0.993 121.642 122.820 -0.309 0.000 1.854 20 A HA -0.224 4.096 4.320 0.000 0.000 0.214 20 A C 2.328 179.381 177.584 -0.886 0.000 1.192 20 A CA 1.527 53.288 52.037 -0.460 0.000 0.611 20 A CB -0.560 18.190 19.000 -0.416 0.000 0.832 20 A HN 0.439 nan 8.150 nan 0.000 0.442 21 E N -0.112 119.386 120.200 -1.171 0.000 2.150 21 E HA -0.158 4.192 4.350 0.000 0.000 0.193 21 E C 1.710 178.071 176.600 -0.399 0.000 0.985 21 E CA 1.152 56.926 56.400 -1.043 0.000 0.814 21 E CB -0.066 29.127 29.700 -0.846 0.000 0.752 21 E HN 0.570 nan 8.360 nan 0.000 0.466 22 K N -0.041 120.172 120.400 -0.311 0.000 2.432 22 K HA -0.040 4.280 4.320 0.000 0.000 0.196 22 K C 0.170 176.710 176.600 -0.100 0.000 1.038 22 K CA 0.645 56.837 56.287 -0.158 0.000 0.986 22 K CB 0.186 32.609 32.500 -0.128 0.000 0.782 22 K HN 0.160 nan 8.250 nan 0.000 0.485 23 Q N -0.532 119.197 119.800 -0.118 0.000 2.494 23 Q HA -0.208 4.132 4.340 0.000 0.000 0.266 23 Q C 0.455 176.441 176.000 -0.024 0.000 1.053 23 Q CA 0.286 56.066 55.803 -0.038 0.000 1.029 23 Q CB -2.199 26.549 28.738 0.016 0.000 1.423 23 Q HN 0.377 nan 8.270 nan 0.000 0.516 24 L N -0.781 120.417 121.223 -0.043 0.000 2.622 24 L HA 0.153 4.493 4.340 0.000 0.000 0.233 24 L C 0.915 177.781 176.870 -0.007 0.000 1.156 24 L CA 0.792 55.618 54.840 -0.023 0.000 0.866 24 L CB 0.018 42.059 42.059 -0.029 0.000 0.980 24 L HN 0.382 nan 8.230 nan 0.000 0.448 25 A N -1.275 121.543 122.820 -0.003 0.000 2.572 25 A HA 0.578 4.898 4.320 0.000 0.000 0.295 25 A C 0.287 177.890 177.584 0.032 0.000 1.072 25 A CA -0.736 51.309 52.037 0.014 0.000 0.691 25 A CB 1.302 20.309 19.000 0.012 0.000 1.291 25 A HN -0.118 nan 8.150 nan 0.000 0.404 26 R N 0.573 121.096 120.500 0.038 0.000 2.066 26 R HA 0.112 4.452 4.340 0.000 0.000 0.224 26 R C -0.194 176.143 176.300 0.062 0.000 1.122 26 R CA 1.069 57.201 56.100 0.052 0.000 0.974 26 R CB -0.119 30.206 30.300 0.042 0.000 0.871 26 R HN 0.807 nan 8.270 nan 0.000 0.435 27 E N 0.850 121.077 120.200 0.045 0.000 2.187 27 E HA 0.357 4.707 4.350 0.000 0.000 0.268 27 E C -1.276 175.344 176.600 0.033 0.000 0.896 27 E CA -0.681 55.743 56.400 0.041 0.000 0.766 27 E CB 1.968 31.683 29.700 0.024 0.000 1.142 27 E HN -0.158 nan 8.360 nan 0.000 0.408 28 L N 3.570 124.816 121.223 0.038 0.000 2.406 28 L HA 0.388 4.728 4.340 0.000 0.000 0.272 28 L C -1.602 175.278 176.870 0.017 0.000 0.980 28 L CA -0.751 54.106 54.840 0.029 0.000 0.831 28 L CB 1.829 43.911 42.059 0.039 0.000 1.253 28 L HN 0.297 nan 8.230 nan 0.000 0.406 29 V N 6.152 126.065 119.914 -0.001 0.000 2.384 29 V HA 0.397 4.517 4.120 0.000 0.000 0.287 29 V C -0.188 175.888 176.094 -0.031 0.000 1.020 29 V CA -0.568 61.717 62.300 -0.024 0.000 0.850 29 V CB 1.676 33.471 31.823 -0.045 0.000 0.987 29 V HN 0.610 nan 8.190 nan 0.000 0.436 30 L N 6.543 127.747 121.223 -0.032 0.000 2.264 30 L HA 0.587 4.927 4.340 0.000 0.000 0.287 30 L C -0.754 176.074 176.870 -0.071 0.000 1.039 30 L CA -0.280 54.539 54.840 -0.035 0.000 0.829 30 L CB 1.162 43.214 42.059 -0.012 0.000 1.211 30 L HN 0.597 nan 8.230 nan 0.000 0.427 31 L N 5.057 126.219 121.223 -0.102 0.000 2.346 31 L HA 0.633 4.973 4.340 0.000 0.000 0.274 31 L C -1.119 175.675 176.870 -0.125 0.000 1.007 31 L CA -0.234 54.510 54.840 -0.159 0.000 0.818 31 L CB 1.879 43.756 42.059 -0.304 0.000 1.284 31 L HN 0.558 nan 8.230 nan 0.000 0.424 32 D N 1.794 122.129 120.400 -0.110 0.000 2.615 32 D HA 0.098 4.738 4.640 0.000 0.000 0.267 32 D C -0.148 176.128 176.300 -0.039 0.000 1.236 32 D CA -0.436 53.528 54.000 -0.060 0.000 0.839 32 D CB 2.602 43.375 40.800 -0.045 0.000 1.380 32 D HN 0.356 nan 8.370 nan 0.000 0.433 33 V N 1.255 121.166 119.914 -0.006 0.000 2.407 33 V HA 0.083 4.203 4.120 0.000 0.000 0.245 33 V C 1.070 177.164 176.094 0.001 0.000 1.041 33 V CA 1.067 63.376 62.300 0.015 0.000 1.040 33 V CB 0.338 32.179 31.823 0.029 0.000 0.671 33 V HN 0.383 nan 8.190 nan 0.000 0.455 34 V N 2.970 122.879 119.914 -0.008 0.000 2.529 34 V HA 0.164 4.284 4.120 0.000 0.000 0.292 34 V C 0.400 176.484 176.094 -0.017 0.000 1.028 34 V CA -0.521 61.772 62.300 -0.012 0.000 1.074 34 V CB 0.572 32.384 31.823 -0.018 0.000 0.958 34 V HN 0.596 nan 8.190 nan 0.000 0.481 35 E N 4.919 125.112 120.200 -0.013 0.000 2.398 35 E HA 0.313 4.663 4.350 0.000 0.000 0.263 35 E C 1.156 177.745 176.600 -0.019 0.000 1.046 35 E CA 0.761 57.152 56.400 -0.015 0.000 0.908 35 E CB 0.889 30.582 29.700 -0.010 0.000 0.963 35 E HN 1.130 nan 8.360 nan 0.000 0.431 36 G N 2.647 111.434 108.800 -0.021 0.000 3.444 36 G HA2 -0.402 3.558 3.960 0.000 0.000 0.222 36 G HA3 -0.402 3.558 3.960 0.000 0.000 0.222 36 G C 1.232 176.117 174.900 -0.025 0.000 1.358 36 G CA 0.352 45.439 45.100 -0.021 0.000 0.880 36 G HN 0.530 nan 8.290 nan 0.000 0.555 37 I N 2.989 123.542 120.570 -0.028 0.000 2.113 37 I HA -0.188 3.982 4.170 0.000 0.000 0.242 37 I C 0.734 176.830 176.117 -0.034 0.000 1.064 37 I CA 2.482 63.763 61.300 -0.033 0.000 1.320 37 I CB -1.314 36.663 38.000 -0.038 0.000 1.028 37 I HN 0.350 nan 8.210 nan 0.000 0.406 38 P HA -0.173 nan 4.420 nan 0.000 0.217 38 P C 1.390 178.673 177.300 -0.029 0.000 1.150 38 P CA 1.610 64.688 63.100 -0.037 0.000 0.832 38 P CB -0.045 31.626 31.700 -0.048 0.000 0.787 39 Q N -0.042 119.740 119.800 -0.029 0.000 2.119 39 Q HA -0.029 4.311 4.340 0.000 0.000 0.201 39 Q C 2.539 178.531 176.000 -0.014 0.000 0.972 39 Q CA 2.007 57.795 55.803 -0.025 0.000 0.847 39 Q CB -1.418 27.304 28.738 -0.027 0.000 0.903 39 Q HN 0.315 nan 8.270 nan 0.000 0.433 40 G N 0.362 109.153 108.800 -0.015 0.000 2.396 40 G HA2 -0.198 3.762 3.960 0.000 0.000 0.214 40 G HA3 -0.198 3.762 3.960 0.000 0.000 0.214 40 G C 1.256 176.153 174.900 -0.006 0.000 1.166 40 G CA 0.367 45.461 45.100 -0.010 0.000 0.793 40 G HN 0.197 nan 8.290 nan 0.000 0.533 41 K N 0.471 120.862 120.400 -0.015 0.000 2.057 41 K HA 0.081 4.401 4.320 0.000 0.000 0.206 41 K C 2.918 179.528 176.600 0.018 0.000 1.050 41 K CA 0.953 57.229 56.287 -0.018 0.000 0.935 41 K CB -0.183 32.297 32.500 -0.034 0.000 0.715 41 K HN 0.242 nan 8.250 nan 0.000 0.439 42 A N 1.465 124.303 122.820 0.030 0.000 1.972 42 A HA -0.137 4.183 4.320 0.000 0.000 0.219 42 A C 2.040 179.694 177.584 0.117 0.000 1.169 42 A CA 1.059 53.139 52.037 0.071 0.000 0.635 42 A CB -0.491 18.531 19.000 0.036 0.000 0.810 42 A HN 0.245 nan 8.150 nan 0.000 0.446 43 L N -0.630 120.640 121.223 0.078 0.000 2.072 43 L HA -0.146 4.194 4.340 0.000 0.000 0.205 43 L C 2.288 179.243 176.870 0.142 0.000 1.079 43 L CA 2.168 57.074 54.840 0.109 0.000 0.752 43 L CB -0.426 41.665 42.059 0.053 0.000 0.906 43 L HN 0.427 nan 8.230 nan 0.000 0.436 44 D N -0.043 120.405 120.400 0.079 0.000 2.149 44 D HA -0.239 4.401 4.640 0.000 0.000 0.198 44 D C 2.255 178.610 176.300 0.091 0.000 0.990 44 D CA 1.540 55.570 54.000 0.049 0.000 0.839 44 D CB 0.045 40.835 40.800 -0.016 0.000 0.948 44 D HN 0.250 nan 8.370 nan 0.000 0.460 45 M N -1.154 118.532 119.600 0.143 0.000 2.099 45 M HA -0.154 4.326 4.480 0.000 0.000 0.262 45 M C 2.074 178.648 176.300 0.457 0.000 1.067 45 M CA 1.152 56.639 55.300 0.311 0.000 1.124 45 M CB -0.423 32.381 32.600 0.341 0.000 1.353 45 M HN 0.078 nan 8.290 nan 0.000 0.410 46 Y N 1.622 122.065 120.300 0.239 0.000 2.128 46 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 46 Y C 1.835 177.787 175.900 0.088 0.000 1.154 46 Y CA 1.846 60.063 58.100 0.195 0.000 1.149 46 Y CB -0.249 38.278 38.460 0.112 0.000 0.976 46 Y HN 0.267 nan 8.280 nan 0.000 0.505 47 E N -1.058 119.212 120.200 0.117 0.000 2.515 47 E HA -0.111 4.239 4.350 0.000 0.000 0.201 47 E C 1.896 178.460 176.600 -0.059 0.000 1.071 47 E CA 0.727 57.122 56.400 -0.008 0.000 0.880 47 E CB -0.093 29.645 29.700 0.062 0.000 0.828 47 E HN 0.300 nan 8.360 nan 0.000 0.540 48 S N -0.113 115.587 115.700 0.000 0.000 2.486 48 S HA 0.033 4.503 4.470 0.000 0.000 0.220 48 S C 1.916 176.321 174.600 -0.324 0.000 1.011 48 S CA 0.384 58.617 58.200 0.055 0.000 0.921 48 S CB 0.262 63.734 63.200 0.453 0.000 0.785 48 S HN 0.486 nan 8.310 nan 0.000 0.517 49 G N 3.464 111.784 108.800 -0.799 0.000 2.513 49 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 49 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 49 G C -0.477 173.952 174.900 -0.784 0.000 1.160 49 G CA 1.054 45.263 45.100 -1.486 0.000 0.767 49 G HN 0.465 nan 8.290 nan 0.000 0.571 50 P HA 0.008 nan 4.420 nan 0.000 0.222 50 P C 1.607 178.794 177.300 -0.188 0.000 1.147 50 P CA 0.861 63.798 63.100 -0.272 0.000 0.790 50 P CB 0.094 31.677 31.700 -0.196 0.000 0.780 51 V N -0.510 119.303 119.914 -0.168 0.000 2.949 51 V HA 0.148 4.268 4.120 0.000 0.000 0.245 51 V C 2.545 178.612 176.094 -0.044 0.000 1.086 51 V CA 1.707 63.962 62.300 -0.076 0.000 1.097 51 V CB -0.991 30.816 31.823 -0.026 0.000 0.762 51 V HN 0.127 nan 8.190 nan 0.000 0.470 52 G N -0.623 108.138 108.800 -0.064 0.000 2.880 52 G HA2 0.137 4.097 3.960 0.000 0.000 0.209 52 G HA3 0.137 4.097 3.960 0.000 0.000 0.209 52 G C 0.807 175.741 174.900 0.058 0.000 1.157 52 G CA -0.117 45.032 45.100 0.082 0.000 0.779 52 G HN 0.433 nan 8.290 nan 0.000 0.539 53 L N -0.502 120.644 121.223 -0.128 0.000 3.548 53 L HA -0.163 4.177 4.340 0.000 0.000 0.443 53 L C -0.208 176.654 176.870 -0.013 0.000 1.286 53 L CA -0.102 54.679 54.840 -0.098 0.000 0.863 53 L CB -2.266 39.779 42.059 -0.025 0.000 1.734 53 L HN 0.421 nan 8.230 nan 0.000 0.873 54 F N -3.159 116.756 119.950 -0.059 0.000 2.593 54 F HA 0.743 5.270 4.527 0.000 0.000 0.320 54 F C 0.606 176.370 175.800 -0.060 0.000 1.060 54 F CA -1.175 56.793 58.000 -0.053 0.000 0.940 54 F CB 0.879 39.843 39.000 -0.060 0.000 1.268 54 F HN -0.170 nan 8.300 nan 0.000 0.475 55 D N 0.531 121.038 120.400 0.178 0.000 2.599 55 D HA 0.078 4.718 4.640 0.000 0.000 0.249 55 D C -0.322 176.110 176.300 0.220 0.000 1.313 55 D CA 0.148 54.203 54.000 0.091 0.000 0.815 55 D CB 0.822 41.648 40.800 0.044 0.000 1.077 55 D HN 0.570 nan 8.370 nan 0.000 0.492 56 T N 1.387 116.152 114.554 0.351 0.000 2.902 56 T HA 0.030 4.380 4.350 0.000 0.000 0.301 56 T C 0.763 175.675 174.700 0.352 0.000 1.012 56 T CA 0.237 62.502 62.100 0.274 0.000 1.151 56 T CB 1.026 70.008 68.868 0.191 0.000 0.946 56 T HN -0.122 nan 8.240 nan 0.000 0.542 57 K N 3.151 123.702 120.400 0.253 0.000 2.171 57 K HA 0.274 4.594 4.320 0.000 0.000 0.274 57 K C -0.582 176.106 176.600 0.146 0.000 1.110 57 K CA -0.319 56.101 56.287 0.221 0.000 0.952 57 K CB 0.212 32.771 32.500 0.098 0.000 1.309 57 K HN 0.339 nan 8.250 nan 0.000 0.414 58 V N 3.186 123.235 119.914 0.225 0.000 2.348 58 V HA 0.170 4.290 4.120 0.000 0.000 0.270 58 V C 0.343 176.460 176.094 0.037 0.000 1.037 58 V CA -0.671 61.718 62.300 0.149 0.000 0.872 58 V CB 0.771 32.742 31.823 0.247 0.000 1.002 58 V HN 0.741 nan 8.190 nan 0.000 0.464 59 T N 1.547 116.097 114.554 -0.007 0.000 2.876 59 T HA 0.752 5.102 4.350 0.000 0.000 0.289 59 T C 0.071 174.750 174.700 -0.034 0.000 1.014 59 T CA -0.496 61.576 62.100 -0.046 0.000 0.986 59 T CB 1.861 70.683 68.868 -0.076 0.000 1.021 59 T HN 0.807 nan 8.240 nan 0.000 0.458 60 G N 0.561 109.339 108.800 -0.037 0.000 2.367 60 G HA2 0.573 4.533 3.960 0.000 0.000 0.314 60 G HA3 0.573 4.533 3.960 0.000 0.000 0.314 60 G C -0.629 174.236 174.900 -0.058 0.000 1.130 60 G CA -0.533 44.542 45.100 -0.042 0.000 0.864 60 G HN 0.936 nan 8.290 nan 0.000 0.486 61 S N 0.094 115.748 115.700 -0.076 0.000 2.776 61 S HA 0.553 5.023 4.470 0.000 0.000 0.292 61 S C -0.129 174.411 174.600 -0.100 0.000 1.187 61 S CA -0.824 57.325 58.200 -0.087 0.000 0.834 61 S CB 1.554 64.691 63.200 -0.105 0.000 1.199 61 S HN 0.460 nan 8.310 nan 0.000 0.514 62 N N 0.643 119.288 118.700 -0.092 0.000 2.067 62 N HA 0.172 4.912 4.740 0.000 0.000 0.227 62 N C -1.491 173.982 175.510 -0.061 0.000 1.348 62 N CA -0.091 52.913 53.050 -0.076 0.000 0.879 62 N CB 0.657 39.127 38.487 -0.029 0.000 1.109 62 N HN 0.572 nan 8.380 nan 0.000 0.501 63 D N 0.079 120.435 120.400 -0.073 0.000 2.329 63 D HA 0.154 4.794 4.640 0.000 0.000 0.232 63 D C 0.585 176.844 176.300 -0.068 0.000 1.088 63 D CA -0.531 53.459 54.000 -0.017 0.000 0.835 63 D CB 0.778 41.564 40.800 -0.023 0.000 1.078 63 D HN -0.041 nan 8.370 nan 0.000 0.495 64 Y N 2.386 122.677 120.300 -0.015 0.000 2.384 64 Y HA -0.155 4.396 4.550 0.000 0.000 0.289 64 Y C 2.357 178.090 175.900 -0.279 0.000 1.152 64 Y CA 1.214 59.311 58.100 -0.005 0.000 1.258 64 Y CB -0.186 38.383 38.460 0.181 0.000 0.979 64 Y HN 0.600 nan 8.280 nan 0.000 0.549 65 A N -0.241 122.372 122.820 -0.344 0.000 2.070 65 A HA -0.173 4.147 4.320 0.000 0.000 0.220 65 A C 1.524 178.890 177.584 -0.363 0.000 1.159 65 A CA 1.831 53.426 52.037 -0.735 0.000 0.656 65 A CB -0.430 18.369 19.000 -0.336 0.000 0.800 65 A HN 0.309 nan 8.150 nan 0.000 0.453 66 D N -0.878 119.397 120.400 -0.208 0.000 2.349 66 D HA -0.007 4.633 4.640 0.000 0.000 0.224 66 D C 1.466 177.704 176.300 -0.103 0.000 1.029 66 D CA 1.424 55.344 54.000 -0.132 0.000 0.879 66 D CB -0.059 40.675 40.800 -0.110 0.000 0.906 66 D HN 0.599 nan 8.370 nan 0.000 0.528 67 T N -2.565 111.930 114.554 -0.099 0.000 3.174 67 T HA 0.494 4.844 4.350 0.000 0.000 0.269 67 T C 0.676 175.395 174.700 0.032 0.000 1.017 67 T CA -0.576 61.511 62.100 -0.023 0.000 0.899 67 T CB 0.099 68.972 68.868 0.009 0.000 1.077 67 T HN 0.001 nan 8.240 nan 0.000 0.552 68 A N 2.116 124.929 122.820 -0.011 0.000 2.488 68 A HA 0.470 4.790 4.320 0.000 0.000 0.249 68 A C 0.864 178.480 177.584 0.054 0.000 1.083 68 A CA -0.335 51.736 52.037 0.058 0.000 0.768 68 A CB -0.401 18.607 19.000 0.014 0.000 1.017 68 A HN 0.573 nan 8.150 nan 0.000 0.496 69 N N 0.613 119.359 118.700 0.075 0.000 2.776 69 N HA -0.131 4.609 4.740 0.000 0.000 0.249 69 N C -0.267 175.271 175.510 0.047 0.000 1.111 69 N CA 1.202 54.285 53.050 0.055 0.000 0.711 69 N CB -1.697 36.815 38.487 0.041 0.000 1.065 69 N HN 0.590 nan 8.380 nan 0.000 0.556 70 S N 0.442 116.175 115.700 0.054 0.000 2.565 70 S HA 0.133 4.603 4.470 0.000 0.000 0.276 70 S C 1.196 175.824 174.600 0.046 0.000 1.326 70 S CA -0.531 57.696 58.200 0.046 0.000 1.045 70 S CB 1.226 64.456 63.200 0.050 0.000 0.918 70 S HN 0.102 nan 8.310 nan 0.000 0.505 71 D N 1.236 121.659 120.400 0.039 0.000 2.201 71 D HA 0.164 4.804 4.640 0.000 0.000 0.209 71 D C 0.314 176.639 176.300 0.042 0.000 0.961 71 D CA 1.063 55.087 54.000 0.039 0.000 0.861 71 D CB 0.315 41.135 40.800 0.033 0.000 0.997 71 D HN 0.384 nan 8.370 nan 0.000 0.486 72 I N 0.797 121.392 120.570 0.040 0.000 2.647 72 I HA 0.240 4.410 4.170 0.000 0.000 0.295 72 I C -0.981 175.163 176.117 0.044 0.000 1.078 72 I CA -0.829 60.497 61.300 0.043 0.000 1.048 72 I CB 3.214 41.235 38.000 0.036 0.000 1.239 72 I HN -0.383 nan 8.210 nan 0.000 0.421 73 V N 6.180 126.125 119.914 0.052 0.000 2.483 73 V HA 0.371 4.491 4.120 0.000 0.000 0.297 73 V C -0.344 175.781 176.094 0.052 0.000 1.027 73 V CA -0.719 61.614 62.300 0.054 0.000 0.855 73 V CB 2.059 33.924 31.823 0.070 0.000 0.995 73 V HN 0.384 nan 8.190 nan 0.000 0.424 74 V N 6.365 126.305 119.914 0.044 0.000 2.333 74 V HA 0.451 4.571 4.120 0.000 0.000 0.274 74 V C 0.012 176.131 176.094 0.043 0.000 1.028 74 V CA -0.284 62.042 62.300 0.042 0.000 0.851 74 V CB 1.414 33.258 31.823 0.035 0.000 1.000 74 V HN 0.687 nan 8.190 nan 0.000 0.456 75 I N 5.252 125.851 120.570 0.048 0.000 2.291 75 I HA 0.255 4.425 4.170 0.000 0.000 0.290 75 I C 1.086 177.227 176.117 0.040 0.000 1.050 75 I CA 0.029 61.357 61.300 0.047 0.000 1.245 75 I CB 1.443 39.474 38.000 0.052 0.000 1.405 75 I HN 0.750 nan 8.210 nan 0.000 0.478 76 T N 1.577 116.151 114.554 0.032 0.000 3.132 76 T HA 0.381 4.731 4.350 0.000 0.000 0.274 76 T C 0.604 175.316 174.700 0.020 0.000 1.011 76 T CA -0.413 61.703 62.100 0.027 0.000 0.899 76 T CB 0.296 69.176 68.868 0.020 0.000 1.089 76 T HN 0.495 nan 8.240 nan 0.000 0.543 77 A N 0.564 123.400 122.820 0.026 0.000 2.488 77 A HA 0.697 5.017 4.320 0.000 0.000 0.249 77 A C 0.782 178.378 177.584 0.020 0.000 1.083 77 A CA 0.227 52.279 52.037 0.024 0.000 0.768 77 A CB -0.380 18.644 19.000 0.040 0.000 1.017 77 A HN 1.043 nan 8.150 nan 0.000 0.496 78 G N 0.393 109.200 108.800 0.013 0.000 2.489 78 G HA2 0.528 4.488 3.960 0.000 0.000 0.291 78 G HA3 0.528 4.488 3.960 0.000 0.000 0.291 78 G C -1.308 173.595 174.900 0.005 0.000 1.487 78 G CA -0.701 44.406 45.100 0.011 0.000 0.795 78 G HN 0.754 nan 8.290 nan 0.000 0.513 91 L N 1.183 122.412 121.223 0.009 0.000 2.081 91 L HA -0.102 4.238 4.340 0.000 0.000 0.212 91 L C 2.326 179.202 176.870 0.009 0.000 1.080 91 L CA 2.924 57.770 54.840 0.010 0.000 0.754 91 L CB -0.895 41.170 42.059 0.011 0.000 0.893 91 L HN 0.609 nan 8.230 nan 0.000 0.433 92 S N -1.273 114.431 115.700 0.007 0.000 2.406 92 S HA -0.217 4.253 4.470 0.000 0.000 0.228 92 S C 2.021 176.624 174.600 0.005 0.000 1.020 92 S CA 1.205 59.409 58.200 0.006 0.000 0.965 92 S CB -0.776 62.427 63.200 0.005 0.000 0.798 92 S HN 0.634 nan 8.310 nan 0.000 0.488 93 M N 2.400 122.003 119.600 0.005 0.000 2.062 93 M HA -0.119 4.361 4.480 0.000 0.000 0.259 93 M C 1.681 177.984 176.300 0.005 0.000 1.076 93 M CA 1.852 57.155 55.300 0.004 0.000 1.122 93 M CB -0.491 32.111 32.600 0.004 0.000 1.312 93 M HN 0.185 nan 8.290 nan 0.000 0.412 94 N N 1.191 119.896 118.700 0.007 0.000 2.137 94 N HA -0.142 4.598 4.740 0.000 0.000 0.190 94 N C 1.756 177.271 175.510 0.008 0.000 1.017 94 N CA 1.780 54.835 53.050 0.009 0.000 0.859 94 N CB -0.728 37.766 38.487 0.012 0.000 1.002 94 N HN 0.540 nan 8.380 nan 0.000 0.428 95 A N 0.679 123.504 122.820 0.008 0.000 1.940 95 A HA -0.036 4.284 4.320 0.000 0.000 0.219 95 A C 2.417 180.001 177.584 0.000 0.000 1.176 95 A CA 1.955 53.996 52.037 0.007 0.000 0.631 95 A CB -1.124 17.882 19.000 0.011 0.000 0.814 95 A HN 0.378 nan 8.150 nan 0.000 0.446 96 G N -0.139 108.661 108.800 -0.000 0.000 2.402 96 G HA2 -0.120 3.840 3.960 0.000 0.000 0.216 96 G HA3 -0.120 3.840 3.960 0.000 0.000 0.216 96 G C 1.522 176.418 174.900 -0.006 0.000 1.162 96 G CA 0.995 46.091 45.100 -0.006 0.000 0.777 96 G HN 0.478 nan 8.290 nan 0.000 0.539 97 I N 0.383 120.955 120.570 0.002 0.000 2.142 97 I HA -0.173 3.998 4.170 0.000 0.000 0.240 97 I C 2.789 178.913 176.117 0.011 0.000 1.078 97 I CA 0.652 61.957 61.300 0.010 0.000 1.343 97 I CB -0.418 37.591 38.000 0.016 0.000 1.046 97 I HN 0.015 nan 8.210 nan 0.000 0.405 98 V N 0.892 120.812 119.914 0.009 0.000 2.287 98 V HA -0.312 3.808 4.120 0.000 0.000 0.248 98 V C 2.665 178.755 176.094 -0.007 0.000 1.053 98 V CA 2.095 64.400 62.300 0.008 0.000 1.027 98 V CB -0.805 31.019 31.823 0.003 0.000 0.646 98 V HN 0.420 nan 8.190 nan 0.000 0.447 99 R N -0.145 120.344 120.500 -0.019 0.000 2.091 99 R HA -0.247 4.093 4.340 0.000 0.000 0.238 99 R C 2.330 178.601 176.300 -0.049 0.000 1.136 99 R CA 2.144 58.222 56.100 -0.038 0.000 0.959 99 R CB -0.197 30.080 30.300 -0.038 0.000 0.856 99 R HN 0.554 nan 8.270 nan 0.000 0.437 100 E N -0.043 120.131 120.200 -0.043 0.000 2.031 100 E HA -0.131 4.219 4.350 0.000 0.000 0.193 100 E C 1.886 178.428 176.600 -0.095 0.000 0.994 100 E CA 1.695 58.054 56.400 -0.068 0.000 0.800 100 E CB -0.178 29.493 29.700 -0.049 0.000 0.752 100 E HN 0.174 nan 8.360 nan 0.000 0.447 101 V N 0.459 120.351 119.914 -0.036 0.000 2.252 101 V HA -0.334 3.786 4.120 0.000 0.000 0.249 101 V C 2.351 178.437 176.094 -0.013 0.000 1.056 101 V CA 2.348 64.655 62.300 0.012 0.000 1.022 101 V CB -1.166 30.724 31.823 0.111 0.000 0.641 101 V HN 0.366 nan 8.190 nan 0.000 0.445 102 T N 0.503 115.052 114.554 -0.008 0.000 2.665 102 T HA -0.182 4.168 4.350 0.000 0.000 0.268 102 T C 1.907 176.574 174.700 -0.055 0.000 1.035 102 T CA 1.748 63.841 62.100 -0.011 0.000 1.151 102 T CB -0.800 68.053 68.868 -0.025 0.000 0.862 102 T HN 0.649 nan 8.240 nan 0.000 0.438 103 G N 1.579 110.322 108.800 -0.096 0.000 2.422 103 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 103 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 103 G C 1.794 176.586 174.900 -0.180 0.000 1.146 103 G CA 0.289 45.314 45.100 -0.125 0.000 0.769 103 G HN 0.289 nan 8.290 nan 0.000 0.547 104 R N 0.654 120.980 120.500 -0.289 0.000 2.075 104 R HA 0.017 4.357 4.340 0.000 0.000 0.232 104 R C 2.655 178.821 176.300 -0.224 0.000 1.126 104 R CA 1.154 56.961 56.100 -0.489 0.000 0.963 104 R CB -0.877 28.634 30.300 -1.316 0.000 0.858 104 R HN 0.671 nan 8.270 nan 0.000 0.435 105 I N -1.621 118.936 120.570 -0.022 0.000 2.353 105 I HA -0.102 4.068 4.170 0.000 0.000 0.248 105 I C 1.660 177.823 176.117 0.077 0.000 1.119 105 I CA 0.945 62.353 61.300 0.180 0.000 1.417 105 I CB -0.491 37.632 38.000 0.204 0.000 1.078 105 I HN -0.107 nan 8.210 nan 0.000 0.421 106 M N 1.169 120.767 119.600 -0.003 0.000 2.629 106 M HA -0.079 4.401 4.480 0.000 0.000 0.257 106 M C 1.734 177.993 176.300 -0.068 0.000 1.071 106 M CA 1.284 56.569 55.300 -0.024 0.000 1.077 106 M CB -1.253 31.320 32.600 -0.045 0.000 1.423 106 M HN 0.402 nan 8.290 nan 0.000 0.508 107 E N -1.202 118.914 120.200 -0.139 0.000 2.318 107 E HA -0.069 4.281 4.350 0.000 0.000 0.193 107 E C 1.107 177.492 176.600 -0.358 0.000 0.998 107 E CA 0.490 56.721 56.400 -0.282 0.000 0.859 107 E CB 0.316 29.762 29.700 -0.424 0.000 0.812 107 E HN 0.554 nan 8.360 nan 0.000 0.492 108 H N -1.327 117.761 119.070 0.031 0.000 2.893 108 H HA 0.365 4.921 4.556 0.000 0.000 0.270 108 H C -0.328 175.025 175.328 0.041 0.000 1.095 108 H CA 0.099 56.174 56.048 0.045 0.000 1.186 108 H CB 1.183 30.991 29.762 0.076 0.000 1.562 108 H HN -0.136 nan 8.280 nan 0.000 0.536 109 S N 1.056 116.826 115.700 0.117 0.000 2.720 109 S HA 0.184 4.654 4.470 0.000 0.000 0.278 109 S C 0.710 175.339 174.600 0.049 0.000 1.172 109 S CA -0.761 57.490 58.200 0.085 0.000 1.019 109 S CB 2.191 65.447 63.200 0.093 0.000 1.049 109 S HN 0.040 nan 8.310 nan 0.000 0.483 110 K N 1.831 122.255 120.400 0.040 0.000 2.365 110 K HA 0.147 4.467 4.320 0.000 0.000 0.197 110 K C 0.376 176.994 176.600 0.031 0.000 1.042 110 K CA 0.420 56.723 56.287 0.026 0.000 0.987 110 K CB -0.089 32.423 32.500 0.021 0.000 0.779 110 K HN 0.652 nan 8.250 nan 0.000 0.484 111 N N 0.843 119.567 118.700 0.040 0.000 2.732 111 N HA 0.104 4.845 4.740 0.000 0.000 0.230 111 N C -2.860 172.680 175.510 0.051 0.000 1.487 111 N CA -0.537 52.540 53.050 0.045 0.000 0.765 111 N CB 1.266 39.776 38.487 0.040 0.000 1.384 111 N HN -0.100 nan 8.380 nan 0.000 0.530 112 P HA 0.499 nan 4.420 nan 0.000 0.289 112 P C -0.834 176.506 177.300 0.067 0.000 1.300 112 P CA -0.648 62.488 63.100 0.059 0.000 0.828 112 P CB 1.927 33.664 31.700 0.062 0.000 1.235 113 I N 0.862 121.471 120.570 0.064 0.000 2.377 113 I HA 0.376 4.546 4.170 0.000 0.000 0.293 113 I C 0.451 176.612 176.117 0.074 0.000 0.987 113 I CA -0.764 60.578 61.300 0.071 0.000 1.185 113 I CB 0.867 38.903 38.000 0.059 0.000 1.341 113 I HN 0.238 nan 8.210 nan 0.000 0.455 114 I N 6.342 126.966 120.570 0.090 0.000 2.362 114 I HA 0.345 4.515 4.170 0.000 0.000 0.289 114 I C -0.363 175.805 176.117 0.085 0.000 0.994 114 I CA -0.793 60.559 61.300 0.087 0.000 1.158 114 I CB 1.926 39.984 38.000 0.097 0.000 1.315 114 I HN 0.116 nan 8.210 nan 0.000 0.451 115 V N 7.421 127.377 119.914 0.070 0.000 2.334 115 V HA 0.302 4.422 4.120 0.000 0.000 0.281 115 V C 0.172 176.302 176.094 0.059 0.000 1.016 115 V CA -0.644 61.696 62.300 0.066 0.000 0.832 115 V CB 1.685 33.541 31.823 0.056 0.000 0.999 115 V HN 0.401 nan 8.190 nan 0.000 0.439 116 V N 5.742 125.691 119.914 0.058 0.000 2.567 116 V HA 0.332 4.452 4.120 0.000 0.000 0.289 116 V C 0.580 176.704 176.094 0.050 0.000 1.049 116 V CA -0.149 62.179 62.300 0.046 0.000 0.969 116 V CB 1.806 33.645 31.823 0.027 0.000 0.995 116 V HN 0.648 nan 8.190 nan 0.000 0.471 117 V N 2.041 121.984 119.914 0.048 0.000 3.337 117 V HA 0.155 4.275 4.120 0.000 0.000 0.307 117 V C 0.606 176.733 176.094 0.056 0.000 1.505 117 V CA 0.056 62.391 62.300 0.058 0.000 1.072 117 V CB 0.621 32.477 31.823 0.055 0.000 0.929 117 V HN 0.803 nan 8.190 nan 0.000 0.455 118 S N 1.503 117.230 115.700 0.044 0.000 2.586 118 S HA 0.418 4.888 4.470 0.000 0.000 0.274 118 S C -0.066 174.563 174.600 0.048 0.000 1.281 118 S CA -0.290 57.934 58.200 0.039 0.000 1.035 118 S CB 0.765 63.982 63.200 0.028 0.000 0.962 118 S HN 0.570 nan 8.310 nan 0.000 0.512 119 N N 1.603 120.332 118.700 0.048 0.000 2.405 119 N HA 0.377 5.117 4.740 0.000 0.000 0.299 119 N C -2.924 172.611 175.510 0.041 0.000 1.075 119 N CA -1.699 51.387 53.050 0.060 0.000 0.884 119 N CB 0.922 39.447 38.487 0.064 0.000 1.194 119 N HN 0.289 nan 8.380 nan 0.000 0.491 120 P HA 0.002 nan 4.420 nan 0.000 0.266 120 P C 0.590 177.919 177.300 0.049 0.000 1.215 120 P CA -0.266 62.868 63.100 0.056 0.000 0.763 120 P CB 0.676 32.400 31.700 0.039 0.000 0.806 121 L N 3.968 125.235 121.223 0.072 0.000 1.956 121 L HA -0.239 4.101 4.340 0.000 0.000 0.216 121 L C 1.603 178.477 176.870 0.008 0.000 1.073 121 L CA 2.120 56.988 54.840 0.047 0.000 0.762 121 L CB -0.829 41.265 42.059 0.057 0.000 0.889 121 L HN 0.325 nan 8.230 nan 0.000 0.433 122 D N -0.254 120.154 120.400 0.012 0.000 2.126 122 D HA -0.256 4.384 4.640 0.000 0.000 0.190 122 D C 2.288 178.564 176.300 -0.040 0.000 1.001 122 D CA 2.349 56.360 54.000 0.019 0.000 0.841 122 D CB -0.287 40.545 40.800 0.053 0.000 0.949 122 D HN 0.492 nan 8.370 nan 0.000 0.446 123 I N 0.588 121.151 120.570 -0.011 0.000 2.142 123 I HA -0.247 3.923 4.170 0.000 0.000 0.240 123 I C 2.495 178.598 176.117 -0.023 0.000 1.078 123 I CA 0.730 62.027 61.300 -0.005 0.000 1.343 123 I CB -0.241 37.765 38.000 0.010 0.000 1.046 123 I HN -0.040 nan 8.210 nan 0.000 0.405 124 M N 0.239 119.823 119.600 -0.026 0.000 2.144 124 M HA -0.179 4.301 4.480 0.000 0.000 0.260 124 M C 2.403 178.652 176.300 -0.085 0.000 1.067 124 M CA 1.934 57.216 55.300 -0.030 0.000 1.095 124 M CB -1.704 30.892 32.600 -0.006 0.000 1.365 124 M HN 0.264 nan 8.290 nan 0.000 0.406 125 T N -1.252 113.206 114.554 -0.160 0.000 2.737 125 T HA -0.181 4.169 4.350 0.000 0.000 0.265 125 T C 1.742 176.106 174.700 -0.561 0.000 1.038 125 T CA 1.836 63.761 62.100 -0.291 0.000 1.144 125 T CB -0.464 68.224 68.868 -0.299 0.000 0.866 125 T HN 0.491 nan 8.240 nan 0.000 0.434 126 H N 1.026 119.601 119.070 -0.824 0.000 2.319 126 H HA -0.052 4.504 4.556 0.000 0.000 0.299 126 H C 2.057 177.324 175.328 -0.101 0.000 1.092 126 H CA 1.666 57.346 56.048 -0.615 0.000 1.302 126 H CB -0.641 28.975 29.762 -0.243 0.000 1.373 126 H HN 0.086 nan 8.280 nan 0.000 0.497 127 V N 1.082 120.958 119.914 -0.065 0.000 2.231 127 V HA -0.374 3.746 4.120 0.000 0.000 0.250 127 V C 2.789 178.809 176.094 -0.122 0.000 1.058 127 V CA 2.197 64.463 62.300 -0.055 0.000 1.022 127 V CB -1.526 30.293 31.823 -0.007 0.000 0.640 127 V HN 0.739 nan 8.190 nan 0.000 0.445 128 A N -0.792 121.977 122.820 -0.086 0.000 1.883 128 A HA -0.313 4.007 4.320 0.000 0.000 0.217 128 A C 1.939 179.506 177.584 -0.029 0.000 1.186 128 A CA 2.372 54.382 52.037 -0.045 0.000 0.624 128 A CB -1.051 17.946 19.000 -0.006 0.000 0.822 128 A HN 0.772 nan 8.150 nan 0.000 0.444 129 W N 1.278 122.472 121.300 -0.177 0.000 2.329 129 W HA -0.331 4.329 4.660 0.000 0.000 0.324 129 W C 2.525 178.976 176.519 -0.113 0.000 1.222 129 W CA 2.636 59.931 57.345 -0.084 0.000 1.270 129 W CB -0.832 28.668 29.460 0.066 0.000 1.167 129 W HN 0.573 nan 8.180 nan 0.000 0.467 130 Q N 0.438 119.770 119.800 -0.779 0.000 2.297 130 Q HA -0.237 4.103 4.340 0.000 0.000 0.208 130 Q C 1.884 177.555 176.000 -0.549 0.000 0.981 130 Q CA 2.160 57.356 55.803 -1.011 0.000 0.876 130 Q CB -0.367 27.921 28.738 -0.750 0.000 0.921 130 Q HN 0.246 nan 8.270 nan 0.000 0.446 131 K N 1.075 121.265 120.400 -0.350 0.000 2.067 131 K HA -0.026 4.294 4.320 0.000 0.000 0.203 131 K C 2.156 178.641 176.600 -0.191 0.000 1.048 131 K CA 1.639 57.795 56.287 -0.218 0.000 0.954 131 K CB -0.458 31.958 32.500 -0.141 0.000 0.737 131 K HN 0.352 nan 8.250 nan 0.000 0.444 132 S N -0.827 114.774 115.700 -0.166 0.000 2.399 132 S HA -0.003 4.467 4.470 0.000 0.000 0.231 132 S C 1.719 176.246 174.600 -0.122 0.000 1.022 132 S CA 1.182 59.322 58.200 -0.100 0.000 0.983 132 S CB -0.856 62.331 63.200 -0.021 0.000 0.803 132 S HN 0.617 nan 8.310 nan 0.000 0.480 133 G N 0.767 109.430 108.800 -0.228 0.000 2.179 133 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 133 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 133 G C 0.029 174.881 174.900 -0.081 0.000 0.977 133 G CA 0.373 45.352 45.100 -0.200 0.000 0.641 133 G HN 0.576 nan 8.290 nan 0.000 0.533 134 L N 2.147 123.368 121.223 -0.003 0.000 2.464 134 L HA 0.378 4.718 4.340 0.000 0.000 0.264 134 L C -1.042 176.009 176.870 0.301 0.000 1.199 134 L CA -1.873 53.044 54.840 0.129 0.000 0.818 134 L CB 0.198 42.352 42.059 0.158 0.000 1.102 134 L HN 0.002 nan 8.230 nan 0.000 0.473 135 P HA 0.032 nan 4.420 nan 0.000 0.272 135 P C -0.269 177.205 177.300 0.291 0.000 1.223 135 P CA -0.474 62.801 63.100 0.292 0.000 0.784 135 P CB 0.436 32.222 31.700 0.144 0.000 0.923 136 K N 1.213 121.683 120.400 0.118 0.000 2.442 136 K HA -0.180 4.140 4.320 0.000 0.000 0.199 136 K C 0.753 177.252 176.600 -0.168 0.000 1.044 136 K CA 1.546 57.643 56.287 -0.318 0.000 0.941 136 K CB -0.365 31.778 32.500 -0.595 0.000 0.759 136 K HN 0.268 nan 8.250 nan 0.000 0.472 137 E N 0.884 121.061 120.200 -0.040 0.000 2.158 137 E HA -0.011 4.339 4.350 0.000 0.000 0.191 137 E C 1.585 178.204 176.600 0.030 0.000 0.982 137 E CA 0.619 57.009 56.400 -0.017 0.000 0.823 137 E CB 0.134 29.836 29.700 0.004 0.000 0.766 137 E HN 0.237 nan 8.360 nan 0.000 0.468 138 R N 0.286 120.832 120.500 0.076 0.000 2.313 138 R HA 0.158 4.498 4.340 0.000 0.000 0.199 138 R C -0.249 176.128 176.300 0.129 0.000 0.958 138 R CA 0.161 56.321 56.100 0.100 0.000 1.047 138 R CB 0.209 30.578 30.300 0.115 0.000 0.955 138 R HN 0.006 nan 8.270 nan 0.000 0.481 139 V N 2.903 122.906 119.914 0.148 0.000 2.525 139 V HA 0.488 4.608 4.120 0.000 0.000 0.299 139 V C -0.051 176.161 176.094 0.198 0.000 1.034 139 V CA -1.011 61.407 62.300 0.197 0.000 0.863 139 V CB 2.037 34.060 31.823 0.334 0.000 0.999 139 V HN 0.107 nan 8.190 nan 0.000 0.423 140 I N 1.383 122.051 120.570 0.163 0.000 3.095 140 I HA 1.054 5.224 4.170 0.000 0.000 0.310 140 I C -0.003 176.189 176.117 0.126 0.000 1.196 140 I CA -0.808 60.587 61.300 0.159 0.000 0.985 140 I CB 2.607 40.664 38.000 0.095 0.000 1.250 140 I HN 0.637 nan 8.210 nan 0.000 0.446 141 G N 3.128 112.001 108.800 0.121 0.000 2.498 141 G HA2 0.632 4.592 3.960 0.000 0.000 0.312 141 G HA3 0.632 4.592 3.960 0.000 0.000 0.312 141 G C -1.205 173.733 174.900 0.064 0.000 1.230 141 G CA -0.729 44.420 45.100 0.081 0.000 0.968 141 G HN 0.545 nan 8.290 nan 0.000 0.481 142 M N 1.630 121.266 119.600 0.059 0.000 2.227 142 M HA 0.661 5.141 4.480 0.000 0.000 0.335 142 M C 0.080 176.420 176.300 0.068 0.000 1.053 142 M CA -0.699 54.636 55.300 0.058 0.000 0.973 142 M CB 1.224 33.862 32.600 0.064 0.000 1.623 142 M HN 0.839 nan 8.290 nan 0.000 0.434 143 A N 3.837 126.678 122.820 0.034 0.000 1.459 143 A HA 0.283 4.603 4.320 0.000 0.000 0.204 143 A C 1.291 178.869 177.584 -0.010 0.000 1.955 143 A CA 0.591 52.628 52.037 0.000 0.000 1.576 143 A CB -1.050 17.782 19.000 -0.281 0.000 1.510 143 A HN 0.782 nan 8.150 nan 0.000 0.301 144 G N 0.538 109.315 108.800 -0.038 0.000 2.446 144 G HA2 -0.103 3.857 3.960 0.000 0.000 0.217 144 G HA3 -0.103 3.857 3.960 0.000 0.000 0.217 144 G C 1.478 176.394 174.900 0.027 0.000 1.168 144 G CA 1.947 47.039 45.100 -0.012 0.000 0.771 144 G HN 0.569 nan 8.290 nan 0.000 0.551 145 V N 0.732 120.663 119.914 0.028 0.000 2.332 145 V HA -0.173 3.947 4.120 0.000 0.000 0.248 145 V C 2.693 178.812 176.094 0.041 0.000 1.055 145 V CA 1.775 64.093 62.300 0.029 0.000 1.038 145 V CB -0.523 31.316 31.823 0.026 0.000 0.651 145 V HN 0.369 nan 8.190 nan 0.000 0.450 146 L N 0.384 121.646 121.223 0.066 0.000 2.027 146 L HA -0.139 4.202 4.340 0.000 0.000 0.206 146 L C 2.151 179.072 176.870 0.085 0.000 1.074 146 L CA 2.065 56.953 54.840 0.079 0.000 0.745 146 L CB -1.063 41.071 42.059 0.124 0.000 0.898 146 L HN 0.307 nan 8.230 nan 0.000 0.433 147 D N -1.014 119.459 120.400 0.122 0.000 2.117 147 D HA -0.198 4.442 4.640 0.000 0.000 0.197 147 D C 2.304 178.671 176.300 0.111 0.000 0.987 147 D CA 1.546 55.618 54.000 0.121 0.000 0.829 147 D CB -0.193 40.675 40.800 0.114 0.000 0.961 147 D HN 0.446 nan 8.370 nan 0.000 0.460 148 S N 0.387 116.147 115.700 0.100 0.000 2.359 148 S HA -0.188 4.282 4.470 0.000 0.000 0.224 148 S C 2.092 176.726 174.600 0.056 0.000 1.035 148 S CA 1.741 60.007 58.200 0.110 0.000 1.018 148 S CB -0.198 63.038 63.200 0.061 0.000 0.876 148 S HN 0.258 nan 8.310 nan 0.000 0.448 149 A N 2.223 125.049 122.820 0.010 0.000 1.883 149 A HA -0.134 4.186 4.320 0.000 0.000 0.217 149 A C 2.305 179.812 177.584 -0.129 0.000 1.186 149 A CA 1.560 53.569 52.037 -0.046 0.000 0.624 149 A CB -0.717 18.262 19.000 -0.034 0.000 0.822 149 A HN 0.624 nan 8.150 nan 0.000 0.444 150 R N -1.908 118.501 120.500 -0.152 0.000 2.073 150 R HA -0.121 4.219 4.340 0.000 0.000 0.234 150 R C 2.046 177.931 176.300 -0.692 0.000 1.134 150 R CA 1.478 57.312 56.100 -0.444 0.000 0.952 150 R CB -0.696 29.457 30.300 -0.244 0.000 0.850 150 R HN 0.565 nan 8.270 nan 0.000 0.433 151 F N 2.334 122.076 119.950 -0.346 0.000 2.069 151 F HA -0.166 4.361 4.527 0.000 0.000 0.298 151 F C 2.231 177.951 175.800 -0.134 0.000 1.113 151 F CA 1.480 59.409 58.000 -0.119 0.000 1.214 151 F CB -0.505 38.505 39.000 0.016 0.000 0.978 151 F HN -0.127 nan 8.300 nan 0.000 0.474 152 R N 0.081 120.541 120.500 -0.066 0.000 2.103 152 R HA -0.187 4.153 4.340 0.000 0.000 0.242 152 R C 2.530 178.754 176.300 -0.127 0.000 1.142 152 R CA 2.049 58.056 56.100 -0.154 0.000 0.960 152 R CB -0.816 29.413 30.300 -0.117 0.000 0.858 152 R HN 0.449 nan 8.270 nan 0.000 0.439 153 S N 0.217 115.799 115.700 -0.196 0.000 2.402 153 S HA -0.105 4.365 4.470 0.000 0.000 0.229 153 S C 1.916 176.500 174.600 -0.026 0.000 1.021 153 S CA 0.871 58.974 58.200 -0.161 0.000 0.974 153 S CB -0.529 62.530 63.200 -0.235 0.000 0.800 153 S HN 0.311 nan 8.310 nan 0.000 0.484 154 F N 1.385 121.394 119.950 0.098 0.000 2.146 154 F HA 0.106 4.633 4.527 0.000 0.000 0.298 154 F C 2.342 178.190 175.800 0.080 0.000 1.096 154 F CA 0.701 58.767 58.000 0.110 0.000 1.275 154 F CB -0.379 38.732 39.000 0.186 0.000 1.008 154 F HN 0.176 nan 8.300 nan 0.000 0.480 155 I N 0.307 121.008 120.570 0.217 0.000 2.286 155 I HA -0.304 3.866 4.170 0.000 0.000 0.248 155 I C 2.673 178.818 176.117 0.046 0.000 1.115 155 I CA 1.101 62.448 61.300 0.079 0.000 1.392 155 I CB -0.650 37.299 38.000 -0.085 0.000 1.065 155 I HN 0.101 nan 8.210 nan 0.000 0.418 156 A N 0.762 123.599 122.820 0.028 0.000 1.877 156 A HA -0.221 4.099 4.320 0.000 0.000 0.216 156 A C 2.357 179.965 177.584 0.040 0.000 1.186 156 A CA 1.704 53.749 52.037 0.014 0.000 0.620 156 A CB -0.607 18.389 19.000 -0.007 0.000 0.822 156 A HN 0.338 nan 8.150 nan 0.000 0.443 157 M N -1.296 118.350 119.600 0.076 0.000 2.159 157 M HA -0.166 4.314 4.480 0.000 0.000 0.263 157 M C 2.129 178.470 176.300 0.067 0.000 1.063 157 M CA 1.919 57.266 55.300 0.079 0.000 1.110 157 M CB -0.328 32.347 32.600 0.125 0.000 1.374 157 M HN 0.493 nan 8.290 nan 0.000 0.411 158 E N 1.004 121.253 120.200 0.081 0.000 2.047 158 E HA -0.096 4.254 4.350 0.000 0.000 0.191 158 E C 1.725 178.349 176.600 0.039 0.000 0.987 158 E CA 1.302 57.739 56.400 0.062 0.000 0.799 158 E CB -0.131 29.616 29.700 0.078 0.000 0.752 158 E HN 0.466 nan 8.360 nan 0.000 0.449 159 L N -1.281 119.961 121.223 0.032 0.000 2.509 159 L HA 0.239 4.579 4.340 0.000 0.000 0.222 159 L C 1.208 178.085 176.870 0.012 0.000 1.123 159 L CA 0.325 55.176 54.840 0.018 0.000 0.856 159 L CB -0.009 42.055 42.059 0.008 0.000 0.985 159 L HN 0.408 nan 8.230 nan 0.000 0.456 160 G N 1.308 110.118 108.800 0.015 0.000 2.225 160 G HA2 -0.213 3.747 3.960 0.000 0.000 0.264 160 G HA3 -0.213 3.747 3.960 0.000 0.000 0.264 160 G C 0.038 174.940 174.900 0.003 0.000 1.060 160 G CA 0.328 45.434 45.100 0.010 0.000 0.833 160 G HN 0.282 nan 8.290 nan 0.000 0.498 161 V N -3.232 116.682 119.914 -0.001 0.000 3.158 161 V HA 0.937 5.057 4.120 0.000 0.000 0.315 161 V C 0.787 176.873 176.094 -0.013 0.000 1.148 161 V CA -0.230 62.065 62.300 -0.008 0.000 1.042 161 V CB 1.550 33.365 31.823 -0.013 0.000 1.101 161 V HN 1.336 nan 8.190 nan 0.000 0.448 162 S N 0.816 116.505 115.700 -0.018 0.000 2.564 162 S HA 0.283 4.753 4.470 0.000 0.000 0.278 162 S C 0.882 175.464 174.600 -0.030 0.000 1.333 162 S CA -0.191 57.996 58.200 -0.022 0.000 1.048 162 S CB 0.368 63.555 63.200 -0.022 0.000 0.900 162 S HN 0.732 nan 8.310 nan 0.000 0.505 163 M N 3.240 122.820 119.600 -0.034 0.000 2.476 163 M HA -0.068 4.412 4.480 0.000 0.000 0.262 163 M C 2.253 178.525 176.300 -0.047 0.000 1.079 163 M CA 0.933 56.206 55.300 -0.045 0.000 1.104 163 M CB -0.224 32.346 32.600 -0.049 0.000 1.409 163 M HN 0.833 nan 8.290 nan 0.000 0.467 164 Q N 0.611 120.388 119.800 -0.039 0.000 2.167 164 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 164 Q C 0.683 176.660 176.000 -0.039 0.000 0.970 164 Q CA 1.144 56.924 55.803 -0.037 0.000 0.855 164 Q CB 0.259 28.979 28.738 -0.031 0.000 0.911 164 Q HN 0.441 nan 8.270 nan 0.000 0.438 165 D N -0.322 120.055 120.400 -0.039 0.000 2.340 165 D HA 0.047 4.688 4.640 0.000 0.000 0.220 165 D C -0.295 175.974 176.300 -0.051 0.000 1.039 165 D CA 0.170 54.146 54.000 -0.040 0.000 0.866 165 D CB 0.615 41.395 40.800 -0.033 0.000 0.913 165 D HN 0.020 nan 8.370 nan 0.000 0.523 166 V N 0.987 120.864 119.914 -0.063 0.000 2.439 166 V HA 0.282 4.402 4.120 0.000 0.000 0.282 166 V C 0.563 176.601 176.094 -0.093 0.000 1.039 166 V CA -0.158 62.089 62.300 -0.088 0.000 0.913 166 V CB 1.855 33.614 31.823 -0.107 0.000 0.983 166 V HN -0.109 nan 8.190 nan 0.000 0.460 167 T N 3.792 118.285 114.554 -0.101 0.000 2.856 167 T HA 0.773 5.123 4.350 0.000 0.000 0.283 167 T C -0.378 174.254 174.700 -0.112 0.000 1.008 167 T CA -0.358 61.691 62.100 -0.084 0.000 0.997 167 T CB 1.669 70.502 68.868 -0.059 0.000 0.992 167 T HN 0.970 nan 8.240 nan 0.000 0.454 168 A N 1.509 124.285 122.820 -0.074 0.000 2.442 168 A HA 0.554 4.874 4.320 0.000 0.000 0.284 168 A C -0.332 177.287 177.584 0.057 0.000 1.058 168 A CA -0.637 51.369 52.037 -0.052 0.000 0.738 168 A CB 0.673 19.609 19.000 -0.107 0.000 1.242 168 A HN 0.932 nan 8.150 nan 0.000 0.421 169 C N 3.628 122.993 119.300 0.107 0.000 2.349 169 C HA 0.648 5.108 4.460 0.000 0.000 0.348 169 C C -0.220 174.852 174.990 0.136 0.000 1.223 169 C CA 0.098 59.195 59.018 0.132 0.000 1.746 169 C CB -1.128 26.747 27.740 0.225 0.000 2.360 169 C HN 0.639 nan 8.230 nan 0.000 0.533 170 V N 8.889 128.863 119.914 0.100 0.000 2.447 170 V HA 0.387 4.507 4.120 0.000 0.000 0.292 170 V C 0.066 176.172 176.094 0.020 0.000 1.021 170 V CA -0.284 62.063 62.300 0.078 0.000 0.850 170 V CB 1.036 32.919 31.823 0.100 0.000 1.005 170 V HN 0.773 nan 8.190 nan 0.000 0.426 171 L N 3.352 124.570 121.223 -0.009 0.000 2.492 171 L HA 0.993 5.333 4.340 0.000 0.000 0.263 171 L C 1.184 178.006 176.870 -0.081 0.000 1.062 171 L CA -0.111 54.690 54.840 -0.065 0.000 0.817 171 L CB 0.914 42.905 42.059 -0.113 0.000 1.441 171 L HN 0.827 nan 8.230 nan 0.000 0.493 172 G N -0.589 108.144 108.800 -0.112 0.000 2.542 172 G HA2 0.001 3.961 3.960 0.000 0.000 0.235 172 G HA3 0.001 3.961 3.960 0.000 0.000 0.235 172 G C -0.160 174.670 174.900 -0.116 0.000 1.286 172 G CA -0.329 44.711 45.100 -0.100 0.000 0.904 172 G HN 1.118 nan 8.290 nan 0.000 0.577 173 G N -2.399 106.332 108.800 -0.114 0.000 3.217 173 G HA2 0.666 4.626 3.960 0.000 0.000 0.213 173 G HA3 0.666 4.626 3.960 0.000 0.000 0.213 173 G C -0.497 174.287 174.900 -0.194 0.000 1.294 173 G CA -0.177 44.808 45.100 -0.190 0.000 0.987 173 G HN 0.838 nan 8.290 nan 0.000 0.584 174 H N -0.548 118.526 119.070 0.007 0.000 2.508 174 H HA 0.495 5.051 4.556 0.000 0.000 0.358 174 H C 1.272 176.600 175.328 0.000 0.000 1.212 174 H CA 0.602 56.654 56.048 0.006 0.000 1.356 174 H CB 0.823 30.593 29.762 0.013 0.000 1.525 174 H HN 1.097 nan 8.280 nan 0.000 0.578 175 G N 1.553 110.440 108.800 0.144 0.000 2.582 175 G HA2 -0.349 3.611 3.960 0.000 0.000 0.288 175 G HA3 -0.349 3.611 3.960 0.000 0.000 0.288 175 G C 0.787 175.706 174.900 0.031 0.000 1.247 175 G CA 0.532 45.671 45.100 0.065 0.000 0.972 175 G HN 0.670 nan 8.290 nan 0.000 0.557 176 D N 0.831 121.242 120.400 0.018 0.000 2.311 176 D HA 0.033 4.673 4.640 0.000 0.000 0.212 176 D C 2.410 178.710 176.300 -0.000 0.000 0.972 176 D CA 1.601 55.604 54.000 0.004 0.000 0.887 176 D CB -0.420 40.382 40.800 0.003 0.000 0.915 176 D HN 0.827 nan 8.370 nan 0.000 0.497 177 A N 0.002 122.825 122.820 0.005 0.000 2.251 177 A HA 0.099 4.419 4.320 0.000 0.000 0.209 177 A C 1.091 178.660 177.584 -0.025 0.000 1.187 177 A CA -0.211 51.820 52.037 -0.010 0.000 0.823 177 A CB -0.205 18.791 19.000 -0.007 0.000 0.846 177 A HN 0.122 nan 8.150 nan 0.000 0.486 178 M N 1.141 120.731 119.600 -0.017 0.000 2.185 178 M HA 0.284 4.764 4.480 0.000 0.000 0.357 178 M C -1.186 175.095 176.300 -0.032 0.000 1.260 178 M CA 0.182 55.465 55.300 -0.029 0.000 1.124 178 M CB 0.974 33.568 32.600 -0.010 0.000 1.600 178 M HN -0.008 nan 8.290 nan 0.000 0.467 179 V N 7.688 127.581 119.914 -0.035 0.000 2.225 179 V HA 0.304 4.424 4.120 0.000 0.000 0.264 179 V C -2.194 173.895 176.094 -0.008 0.000 1.067 179 V CA -1.265 61.018 62.300 -0.029 0.000 0.903 179 V CB 0.346 32.144 31.823 -0.042 0.000 1.136 179 V HN 0.691 nan 8.190 nan 0.000 0.456 180 P HA 0.161 nan 4.420 nan 0.000 0.281 180 P C -0.223 177.116 177.300 0.065 0.000 1.286 180 P CA 0.057 63.192 63.100 0.059 0.000 0.772 180 P CB 1.754 33.454 31.700 -0.000 0.000 0.862 181 V N 5.767 125.722 119.914 0.069 0.000 2.222 181 V HA -0.031 4.089 4.120 0.000 0.000 0.253 181 V C 2.051 178.164 176.094 0.032 0.000 1.210 181 V CA 0.017 62.305 62.300 -0.022 0.000 1.079 181 V CB 0.294 32.044 31.823 -0.122 0.000 1.265 181 V HN 0.341 nan 8.190 nan 0.000 0.494 182 V N 3.486 123.444 119.914 0.073 0.000 2.660 182 V HA -0.286 3.834 4.120 0.000 0.000 0.257 182 V C 2.404 178.528 176.094 0.050 0.000 1.088 182 V CA 2.244 64.612 62.300 0.114 0.000 1.106 182 V CB -0.625 31.265 31.823 0.112 0.000 0.686 182 V HN 0.869 nan 8.190 nan 0.000 0.481 183 K N -0.351 120.028 120.400 -0.036 0.000 2.057 183 K HA -0.129 4.191 4.320 0.000 0.000 0.207 183 K C 1.257 177.957 176.600 0.166 0.000 1.049 183 K CA 1.477 57.738 56.287 -0.043 0.000 0.931 183 K CB -0.128 32.207 32.500 -0.275 0.000 0.714 183 K HN 0.617 nan 8.250 nan 0.000 0.440 184 Y N 0.690 121.009 120.300 0.032 0.000 2.811 184 Y HA 0.165 4.715 4.550 0.000 0.000 0.330 184 Y C -0.386 175.510 175.900 -0.008 0.000 1.081 184 Y CA -1.012 57.096 58.100 0.014 0.000 1.408 184 Y CB 0.862 39.335 38.460 0.021 0.000 1.235 184 Y HN -0.131 nan 8.280 nan 0.000 0.529 185 T N 1.043 115.668 114.554 0.119 0.000 2.809 185 T HA 0.431 4.781 4.350 0.000 0.000 0.284 185 T C -0.017 174.662 174.700 -0.035 0.000 0.992 185 T CA -0.545 61.550 62.100 -0.008 0.000 0.957 185 T CB 1.586 70.409 68.868 -0.075 0.000 0.942 185 T HN 0.298 nan 8.240 nan 0.000 0.439 186 T N -0.798 113.717 114.554 -0.064 0.000 2.787 186 T HA 0.693 5.043 4.350 0.000 0.000 0.297 186 T C -1.089 173.569 174.700 -0.069 0.000 1.221 186 T CA -0.779 61.290 62.100 -0.053 0.000 1.006 186 T CB 1.297 70.151 68.868 -0.024 0.000 1.328 186 T HN 0.237 nan 8.240 nan 0.000 0.509 187 V N 1.626 121.510 119.914 -0.050 0.000 2.304 187 V HA 0.658 4.778 4.120 0.000 0.000 0.278 187 V C 0.860 176.934 176.094 -0.033 0.000 1.018 187 V CA 0.009 62.282 62.300 -0.046 0.000 0.814 187 V CB -0.154 31.646 31.823 -0.039 0.000 1.021 187 V HN 1.793 nan 8.190 nan 0.000 0.440 188 A N 3.912 126.711 122.820 -0.035 0.000 2.872 188 A HA 0.001 4.321 4.320 0.000 0.000 0.273 188 A C 1.816 179.385 177.584 -0.025 0.000 1.442 188 A CA 1.381 53.401 52.037 -0.029 0.000 0.801 188 A CB -1.535 17.451 19.000 -0.023 0.000 1.031 188 A HN 2.458 nan 8.150 nan 0.000 0.582 189 G N -2.195 106.589 108.800 -0.027 0.000 2.268 189 G HA2 -0.237 3.723 3.960 0.000 0.000 0.240 189 G HA3 -0.237 3.723 3.960 0.000 0.000 0.240 189 G C 0.247 175.140 174.900 -0.013 0.000 1.010 189 G CA 0.188 45.275 45.100 -0.022 0.000 0.618 189 G HN 1.558 nan 8.290 nan 0.000 0.516 190 I N 3.310 123.872 120.570 -0.013 0.000 2.505 190 I HA 0.231 4.401 4.170 0.000 0.000 0.287 190 I C -1.880 174.234 176.117 -0.005 0.000 1.104 190 I CA -1.742 59.553 61.300 -0.007 0.000 1.387 190 I CB 0.722 38.717 38.000 -0.009 0.000 1.404 190 I HN -0.079 nan 8.210 nan 0.000 0.528 191 P HA -0.067 nan 4.420 nan 0.000 0.261 191 P C 1.064 178.367 177.300 0.005 0.000 1.173 191 P CA 0.084 63.192 63.100 0.013 0.000 0.760 191 P CB 0.545 32.261 31.700 0.026 0.000 0.783 192 V N 3.859 123.771 119.914 -0.004 0.000 2.392 192 V HA -0.314 3.806 4.120 0.000 0.000 0.249 192 V C 2.323 178.426 176.094 0.015 0.000 1.059 192 V CA 2.468 64.763 62.300 -0.009 0.000 1.051 192 V CB -1.712 30.095 31.823 -0.027 0.000 0.658 192 V HN 0.655 nan 8.190 nan 0.000 0.455 193 A N -0.114 122.721 122.820 0.025 0.000 2.076 193 A HA -0.243 4.077 4.320 0.000 0.000 0.220 193 A C 1.844 179.441 177.584 0.022 0.000 1.160 193 A CA 1.994 54.048 52.037 0.029 0.000 0.653 193 A CB -0.445 18.574 19.000 0.031 0.000 0.801 193 A HN 0.604 nan 8.150 nan 0.000 0.455 194 D N -1.047 119.363 120.400 0.017 0.000 2.360 194 D HA 0.164 4.804 4.640 0.000 0.000 0.210 194 D C 1.495 177.801 176.300 0.011 0.000 1.047 194 D CA 0.408 54.416 54.000 0.014 0.000 0.854 194 D CB 0.264 41.071 40.800 0.011 0.000 0.936 194 D HN 0.497 nan 8.370 nan 0.000 0.514 195 L N -0.386 120.844 121.223 0.011 0.000 2.609 195 L HA 0.310 4.650 4.340 0.000 0.000 0.230 195 L C 0.633 177.513 176.870 0.017 0.000 1.064 195 L CA 0.362 55.208 54.840 0.010 0.000 0.873 195 L CB 0.825 42.886 42.059 0.003 0.000 1.139 195 L HN -0.202 nan 8.230 nan 0.000 0.490 196 I N -0.275 120.309 120.570 0.023 0.000 2.545 196 I HA 0.209 4.379 4.170 0.000 0.000 0.292 196 I C 0.276 176.414 176.117 0.035 0.000 1.040 196 I CA -0.673 60.646 61.300 0.033 0.000 1.068 196 I CB 2.219 40.248 38.000 0.048 0.000 1.251 196 I HN -0.014 nan 8.210 nan 0.000 0.424 197 S N 3.865 119.584 115.700 0.031 0.000 2.573 197 S HA 0.208 4.678 4.470 0.000 0.000 0.277 197 S C 1.214 175.835 174.600 0.036 0.000 1.346 197 S CA -0.010 58.206 58.200 0.028 0.000 1.034 197 S CB 1.432 64.645 63.200 0.022 0.000 0.879 197 S HN 0.782 nan 8.310 nan 0.000 0.528 198 A N 1.135 123.974 122.820 0.031 0.000 2.019 198 A HA -0.054 4.266 4.320 0.000 0.000 0.219 198 A C 2.067 179.670 177.584 0.030 0.000 1.164 198 A CA 1.698 53.756 52.037 0.035 0.000 0.644 198 A CB -1.069 17.946 19.000 0.026 0.000 0.805 198 A HN 0.995 nan 8.150 nan 0.000 0.449 199 E N 0.198 120.411 120.200 0.023 0.000 2.012 199 E HA -0.240 4.110 4.350 0.000 0.000 0.197 199 E C 2.164 178.775 176.600 0.019 0.000 1.007 199 E CA 1.884 58.293 56.400 0.015 0.000 0.816 199 E CB -0.242 29.465 29.700 0.012 0.000 0.762 199 E HN 0.420 nan 8.360 nan 0.000 0.451 200 R N 0.079 120.594 120.500 0.026 0.000 2.096 200 R HA 0.011 4.351 4.340 0.000 0.000 0.235 200 R C 2.358 178.693 176.300 0.057 0.000 1.127 200 R CA 1.436 57.555 56.100 0.032 0.000 0.968 200 R CB -0.508 29.814 30.300 0.036 0.000 0.861 200 R HN 0.368 nan 8.270 nan 0.000 0.440 201 I N -0.037 120.579 120.570 0.076 0.000 2.286 201 I HA -0.256 3.914 4.170 0.000 0.000 0.248 201 I C 2.209 178.379 176.117 0.088 0.000 1.115 201 I CA 1.263 62.639 61.300 0.128 0.000 1.392 201 I CB -0.461 37.617 38.000 0.130 0.000 1.065 201 I HN 0.285 nan 8.210 nan 0.000 0.418 202 A N 0.647 123.492 122.820 0.041 0.000 1.902 202 A HA -0.221 4.099 4.320 0.000 0.000 0.217 202 A C 2.186 179.757 177.584 -0.023 0.000 1.181 202 A CA 1.659 53.698 52.037 0.004 0.000 0.623 202 A CB -0.506 18.495 19.000 0.000 0.000 0.818 202 A HN 0.441 nan 8.150 nan 0.000 0.443 203 E N 0.028 120.219 120.200 -0.016 0.000 2.031 203 E HA -0.132 4.218 4.350 0.000 0.000 0.193 203 E C 1.936 178.492 176.600 -0.074 0.000 0.994 203 E CA 1.229 57.601 56.400 -0.046 0.000 0.800 203 E CB -0.341 29.335 29.700 -0.040 0.000 0.752 203 E HN 0.605 nan 8.360 nan 0.000 0.447 204 L N 0.810 122.022 121.223 -0.017 0.000 2.187 204 L HA -0.168 4.172 4.340 0.000 0.000 0.213 204 L C 2.403 179.209 176.870 -0.107 0.000 1.100 204 L CA 0.660 55.512 54.840 0.020 0.000 0.765 204 L CB -0.498 41.737 42.059 0.294 0.000 0.904 204 L HN 0.075 nan 8.230 nan 0.000 0.437 205 V N -0.230 119.566 119.914 -0.196 0.000 2.548 205 V HA -0.185 3.935 4.120 0.000 0.000 0.249 205 V C 2.596 178.558 176.094 -0.220 0.000 1.055 205 V CA 1.612 63.681 62.300 -0.385 0.000 1.065 205 V CB -0.387 31.286 31.823 -0.249 0.000 0.681 205 V HN 0.494 nan 8.190 nan 0.000 0.462 206 E N 1.337 121.455 120.200 -0.137 0.000 2.046 206 E HA -0.256 4.094 4.350 0.000 0.000 0.190 206 E C 2.377 178.918 176.600 -0.098 0.000 0.982 206 E CA 1.528 57.869 56.400 -0.099 0.000 0.800 206 E CB -0.228 29.424 29.700 -0.079 0.000 0.756 206 E HN 0.520 nan 8.360 nan 0.000 0.449 207 R N -0.081 120.329 120.500 -0.150 0.000 2.127 207 R HA -0.106 4.234 4.340 0.000 0.000 0.238 207 R C 2.190 178.494 176.300 0.007 0.000 1.134 207 R CA 1.982 57.961 56.100 -0.203 0.000 0.975 207 R CB -0.245 29.704 30.300 -0.585 0.000 0.865 207 R HN 0.171 nan 8.270 nan 0.000 0.447 208 T N 0.158 114.764 114.554 0.087 0.000 2.777 208 T HA -0.055 4.295 4.350 0.000 0.000 0.266 208 T C 1.705 176.451 174.700 0.077 0.000 1.040 208 T CA 1.178 63.388 62.100 0.184 0.000 1.141 208 T CB -0.121 68.713 68.868 -0.057 0.000 0.868 208 T HN 0.352 nan 8.240 nan 0.000 0.444 209 R N 1.059 121.560 120.500 0.002 0.000 2.120 209 R HA -0.058 4.282 4.340 0.000 0.000 0.234 209 R C 1.901 178.221 176.300 0.033 0.000 1.123 209 R CA 1.595 57.704 56.100 0.015 0.000 0.975 209 R CB -0.335 29.956 30.300 -0.016 0.000 0.866 209 R HN 0.445 nan 8.270 nan 0.000 0.446 210 T N -3.592 110.976 114.554 0.023 0.000 3.269 210 T HA 0.245 4.595 4.350 0.000 0.000 0.269 210 T C 1.252 175.978 174.700 0.044 0.000 0.993 210 T CA -0.087 62.024 62.100 0.018 0.000 0.909 210 T CB 1.215 70.080 68.868 -0.006 0.000 1.115 210 T HN 0.179 nan 8.240 nan 0.000 0.543 211 G N 1.509 110.362 108.800 0.088 0.000 2.403 211 G HA2 0.136 4.096 3.960 0.000 0.000 0.216 211 G HA3 0.136 4.096 3.960 0.000 0.000 0.216 211 G C 1.466 176.418 174.900 0.087 0.000 1.154 211 G CA 0.398 45.587 45.100 0.148 0.000 0.784 211 G HN 0.603 nan 8.290 nan 0.000 0.538 212 G N 1.155 109.966 108.800 0.018 0.000 2.418 212 G HA2 0.047 4.007 3.960 0.000 0.000 0.217 212 G HA3 0.047 4.007 3.960 0.000 0.000 0.217 212 G C 2.014 176.922 174.900 0.012 0.000 1.158 212 G CA 1.468 46.559 45.100 -0.016 0.000 0.771 212 G HN 0.607 nan 8.290 nan 0.000 0.545 213 A N 0.507 123.332 122.820 0.008 0.000 1.969 213 A HA 0.030 4.350 4.320 0.000 0.000 0.218 213 A C 2.107 179.707 177.584 0.026 0.000 1.169 213 A CA 1.881 53.924 52.037 0.010 0.000 0.635 213 A CB -0.365 18.634 19.000 -0.002 0.000 0.810 213 A HN 0.493 nan 8.150 nan 0.000 0.445 214 E N -0.231 120.000 120.200 0.051 0.000 2.153 214 E HA -0.162 4.188 4.350 0.000 0.000 0.194 214 E C 1.636 178.335 176.600 0.164 0.000 0.988 214 E CA 1.122 57.570 56.400 0.079 0.000 0.811 214 E CB -0.073 29.694 29.700 0.112 0.000 0.746 214 E HN 0.517 nan 8.360 nan 0.000 0.466 215 I N 0.608 121.265 120.570 0.145 0.000 2.233 215 I HA -0.180 3.990 4.170 0.000 0.000 0.243 215 I C 2.472 178.678 176.117 0.147 0.000 1.093 215 I CA 0.661 62.060 61.300 0.165 0.000 1.380 215 I CB -1.193 36.865 38.000 0.097 0.000 1.067 215 I HN 0.071 nan 8.210 nan 0.000 0.413 216 V N 1.909 121.876 119.914 0.088 0.000 2.392 216 V HA -0.262 3.858 4.120 0.000 0.000 0.249 216 V C 2.085 178.207 176.094 0.047 0.000 1.059 216 V CA 1.683 64.021 62.300 0.065 0.000 1.051 216 V CB -0.943 30.901 31.823 0.035 0.000 0.658 216 V HN 0.427 nan 8.190 nan 0.000 0.455 217 N N -1.083 117.624 118.700 0.011 0.000 2.520 217 N HA -0.114 4.626 4.740 0.000 0.000 0.185 217 N C 1.651 177.103 175.510 -0.097 0.000 1.068 217 N CA 0.903 53.917 53.050 -0.061 0.000 0.911 217 N CB -0.276 38.136 38.487 -0.124 0.000 0.961 217 N HN 0.590 nan 8.380 nan 0.000 0.446 218 H N -0.036 119.050 119.070 0.027 0.000 2.388 218 H HA 0.232 4.788 4.556 0.000 0.000 0.304 218 H C 1.880 177.231 175.328 0.038 0.000 1.049 218 H CA 0.541 56.608 56.048 0.031 0.000 1.371 218 H CB 0.275 30.058 29.762 0.036 0.000 1.436 218 H HN 0.111 nan 8.280 nan 0.000 0.544 219 L N 0.369 121.701 121.223 0.182 0.000 2.418 219 L HA -0.056 4.284 4.340 0.000 0.000 0.218 219 L C 1.355 178.277 176.870 0.087 0.000 1.125 219 L CA 0.372 55.290 54.840 0.131 0.000 0.835 219 L CB 0.055 42.198 42.059 0.141 0.000 0.953 219 L HN 0.095 nan 8.230 nan 0.000 0.454 220 K N -0.781 119.659 120.400 0.067 0.000 9.641 220 K HA -0.282 4.038 4.320 0.000 0.000 0.509 220 K C 0.324 176.946 176.600 0.036 0.000 0.371 220 K CA 1.995 58.305 56.287 0.039 0.000 1.955 220 K CB -1.169 31.351 32.500 0.033 0.000 0.718 220 K HN 0.317 nan 8.250 nan 0.000 1.078 221 Q N 0.468 120.293 119.800 0.041 0.000 2.261 221 Q HA 0.525 4.865 4.340 0.000 0.000 0.252 221 Q C 0.752 176.775 176.000 0.039 0.000 0.915 221 Q CA 0.193 56.014 55.803 0.030 0.000 0.915 221 Q CB 1.540 30.291 28.738 0.021 0.000 1.204 221 Q HN 0.504 nan 8.270 nan 0.000 0.421 222 G N 1.468 110.282 108.800 0.023 0.000 2.914 222 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 222 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 222 G C 0.003 174.940 174.900 0.061 0.000 1.449 222 G CA -0.104 45.011 45.100 0.026 0.000 0.925 222 G HN 0.890 nan 8.290 nan 0.000 0.555 223 S N -0.278 115.465 115.700 0.071 0.000 2.647 223 S HA 0.870 5.340 4.470 0.000 0.000 0.284 223 S C 0.748 175.453 174.600 0.175 0.000 1.134 223 S CA 0.426 58.681 58.200 0.091 0.000 1.027 223 S CB 1.271 64.503 63.200 0.053 0.000 1.180 223 S HN 2.445 nan 8.310 nan 0.000 0.521 224 A N -0.044 122.848 122.820 0.122 0.000 2.322 224 A HA 0.686 5.006 4.320 0.000 0.000 0.269 224 A C 0.074 177.741 177.584 0.138 0.000 1.094 224 A CA -0.614 51.468 52.037 0.075 0.000 0.807 224 A CB -0.341 18.664 19.000 0.009 0.000 1.047 224 A HN 1.345 nan 8.150 nan 0.000 0.487 225 F N -2.933 116.946 119.950 -0.119 0.000 2.897 225 F HA 0.244 4.771 4.527 0.000 0.000 0.364 225 F C 1.086 176.778 175.800 -0.180 0.000 0.940 225 F CA -0.315 57.577 58.000 -0.180 0.000 1.106 225 F CB -0.114 38.730 39.000 -0.261 0.000 1.034 225 F HN 0.476 nan 8.300 nan 0.000 0.583 226 Y N 1.673 121.741 120.300 -0.387 0.000 2.109 226 Y HA -0.121 4.429 4.550 0.000 0.000 0.285 226 Y C 2.748 178.602 175.900 -0.077 0.000 1.131 226 Y CA 1.887 59.871 58.100 -0.194 0.000 1.121 226 Y CB -0.695 37.595 38.460 -0.283 0.000 0.987 226 Y HN 0.075 nan 8.280 nan 0.000 0.495 227 S N 0.286 116.028 115.700 0.070 0.000 2.359 227 S HA -0.145 4.325 4.470 0.000 0.000 0.224 227 S C -0.596 174.030 174.600 0.043 0.000 1.035 227 S CA 1.793 60.016 58.200 0.038 0.000 1.018 227 S CB -1.391 61.815 63.200 0.009 0.000 0.876 227 S HN 0.284 nan 8.310 nan 0.000 0.448 228 P HA -0.014 nan 4.420 nan 0.000 0.216 228 P C 1.426 178.765 177.300 0.066 0.000 1.150 228 P CA 1.402 64.536 63.100 0.057 0.000 0.837 228 P CB -0.082 31.654 31.700 0.060 0.000 0.786 229 A N -1.003 121.864 122.820 0.077 0.000 1.872 229 A HA -0.139 4.181 4.320 0.000 0.000 0.214 229 A C 2.219 179.844 177.584 0.069 0.000 1.187 229 A CA 2.213 54.300 52.037 0.083 0.000 0.614 229 A CB -1.849 17.221 19.000 0.117 0.000 0.826 229 A HN 0.127 nan 8.150 nan 0.000 0.442 230 T N 0.349 114.945 114.554 0.071 0.000 2.759 230 T HA -0.128 4.222 4.350 0.000 0.000 0.269 230 T C 2.227 176.946 174.700 0.031 0.000 1.042 230 T CA 1.748 63.876 62.100 0.047 0.000 1.140 230 T CB -0.319 68.574 68.868 0.041 0.000 0.864 230 T HN 0.466 nan 8.240 nan 0.000 0.455 231 S N 0.821 116.542 115.700 0.036 0.000 2.356 231 S HA -0.075 4.395 4.470 0.000 0.000 0.223 231 S C 2.353 176.973 174.600 0.034 0.000 1.032 231 S CA 0.867 59.087 58.200 0.033 0.000 1.005 231 S CB -0.497 62.729 63.200 0.043 0.000 0.867 231 S HN 0.302 nan 8.310 nan 0.000 0.449 232 V N 1.654 121.593 119.914 0.041 0.000 2.392 232 V HA -0.139 3.981 4.120 0.000 0.000 0.249 232 V C 2.275 178.386 176.094 0.029 0.000 1.059 232 V CA 1.378 63.702 62.300 0.040 0.000 1.051 232 V CB -0.778 31.072 31.823 0.045 0.000 0.658 232 V HN 0.330 nan 8.190 nan 0.000 0.455 233 V N -0.228 119.700 119.914 0.023 0.000 2.358 233 V HA -0.269 3.851 4.120 0.000 0.000 0.246 233 V C 2.438 178.535 176.094 0.005 0.000 1.047 233 V CA 2.165 64.471 62.300 0.010 0.000 1.035 233 V CB -0.584 31.238 31.823 -0.001 0.000 0.658 233 V HN 0.640 nan 8.190 nan 0.000 0.452 234 E N -0.159 120.045 120.200 0.007 0.000 2.097 234 E HA -0.285 4.065 4.350 0.000 0.000 0.196 234 E C 2.228 178.833 176.600 0.008 0.000 1.000 234 E CA 1.932 58.334 56.400 0.003 0.000 0.804 234 E CB -0.136 29.566 29.700 0.003 0.000 0.740 234 E HN 0.568 nan 8.360 nan 0.000 0.454 235 M N -0.310 119.299 119.600 0.016 0.000 2.099 235 M HA -0.158 4.322 4.480 0.000 0.000 0.262 235 M C 2.370 178.682 176.300 0.021 0.000 1.067 235 M CA 1.056 56.368 55.300 0.021 0.000 1.124 235 M CB -0.084 32.534 32.600 0.029 0.000 1.353 235 M HN 0.043 nan 8.290 nan 0.000 0.410 236 V N 0.423 120.349 119.914 0.020 0.000 2.343 236 V HA -0.273 3.847 4.120 0.000 0.000 0.247 236 V C 2.230 178.331 176.094 0.011 0.000 1.051 236 V CA 2.084 64.395 62.300 0.018 0.000 1.036 236 V CB -0.759 31.073 31.823 0.015 0.000 0.654 236 V HN 0.519 nan 8.190 nan 0.000 0.451 237 E N -0.147 120.055 120.200 0.004 0.000 2.058 237 E HA -0.262 4.088 4.350 0.000 0.000 0.194 237 E C 2.448 179.051 176.600 0.004 0.000 0.997 237 E CA 1.583 57.982 56.400 -0.001 0.000 0.801 237 E CB -0.223 29.472 29.700 -0.008 0.000 0.746 237 E HN 0.520 nan 8.360 nan 0.000 0.450 238 S N -0.140 115.565 115.700 0.008 0.000 2.370 238 S HA -0.153 4.317 4.470 0.000 0.000 0.226 238 S C 1.934 176.545 174.600 0.018 0.000 1.033 238 S CA 1.260 59.468 58.200 0.012 0.000 1.011 238 S CB -0.264 62.945 63.200 0.015 0.000 0.852 238 S HN 0.306 nan 8.310 nan 0.000 0.457 239 I N 0.702 121.284 120.570 0.021 0.000 2.163 239 I HA -0.114 4.056 4.170 0.000 0.000 0.240 239 I C 2.303 178.433 176.117 0.021 0.000 1.081 239 I CA 0.960 62.275 61.300 0.025 0.000 1.353 239 I CB -0.565 37.453 38.000 0.029 0.000 1.054 239 I HN 0.182 nan 8.210 nan 0.000 0.407 240 V N 1.294 121.218 119.914 0.017 0.000 2.295 240 V HA -0.245 3.875 4.120 0.000 0.000 0.246 240 V C 2.045 178.146 176.094 0.012 0.000 1.049 240 V CA 1.665 63.973 62.300 0.014 0.000 1.024 240 V CB -0.456 31.372 31.823 0.009 0.000 0.648 240 V HN 0.390 nan 8.190 nan 0.000 0.447 241 L N 0.026 121.254 121.223 0.009 0.000 2.627 241 L HA 0.184 4.524 4.340 0.000 0.000 0.232 241 L C 0.833 177.709 176.870 0.010 0.000 1.150 241 L CA 0.184 55.029 54.840 0.007 0.000 0.917 241 L CB -0.612 41.449 42.059 0.003 0.000 1.104 241 L HN 0.381 nan 8.230 nan 0.000 0.445 242 D N 1.421 121.829 120.400 0.014 0.000 2.692 242 D HA -0.221 4.419 4.640 0.000 0.000 0.233 242 D C 1.337 177.646 176.300 0.015 0.000 1.172 242 D CA 0.595 54.605 54.000 0.017 0.000 0.636 242 D CB -0.185 40.625 40.800 0.016 0.000 1.028 242 D HN 0.329 nan 8.370 nan 0.000 0.419 243 R N 0.762 121.270 120.500 0.013 0.000 2.235 243 R HA -0.047 4.293 4.340 0.000 0.000 0.213 243 R C 0.947 177.256 176.300 0.014 0.000 1.059 243 R CA 0.632 56.738 56.100 0.010 0.000 0.997 243 R CB 0.089 30.392 30.300 0.005 0.000 0.884 243 R HN 0.105 nan 8.270 nan 0.000 0.462 244 K N 0.697 121.111 120.400 0.024 0.000 3.071 244 K HA -0.187 4.133 4.320 0.000 0.000 0.265 244 K C -0.532 176.087 176.600 0.032 0.000 1.060 244 K CA 0.806 57.115 56.287 0.036 0.000 0.767 244 K CB -1.605 30.916 32.500 0.034 0.000 1.241 244 K HN 0.377 nan 8.250 nan 0.000 0.486 245 R N -0.051 120.461 120.500 0.020 0.000 2.641 245 R HA 0.298 4.638 4.340 0.000 0.000 0.269 245 R C 0.401 176.700 176.300 -0.002 0.000 1.074 245 R CA -0.370 55.731 56.100 0.001 0.000 1.133 245 R CB 0.743 31.041 30.300 -0.004 0.000 1.029 245 R HN -0.102 nan 8.270 nan 0.000 0.488 246 V N 5.292 125.177 119.914 -0.048 0.000 2.311 246 V HA 0.353 4.473 4.120 0.000 0.000 0.275 246 V C -0.183 175.861 176.094 -0.084 0.000 1.022 246 V CA -0.360 61.877 62.300 -0.105 0.000 0.830 246 V CB 0.799 32.456 31.823 -0.277 0.000 1.012 246 V HN 0.486 nan 8.190 nan 0.000 0.452 247 L N 3.695 124.894 121.223 -0.041 0.000 2.409 247 L HA 0.590 4.930 4.340 0.000 0.000 0.262 247 L C 0.265 177.131 176.870 -0.006 0.000 0.992 247 L CA -0.822 54.006 54.840 -0.021 0.000 0.817 247 L CB 2.709 44.767 42.059 -0.003 0.000 1.350 247 L HN 0.585 nan 8.230 nan 0.000 0.411 248 T N -1.464 113.087 114.554 -0.004 0.000 2.743 248 T HA 0.412 4.762 4.350 0.000 0.000 0.290 248 T C -0.106 174.595 174.700 0.001 0.000 0.908 248 T CA -0.493 61.606 62.100 -0.001 0.000 1.092 248 T CB -0.183 68.683 68.868 -0.003 0.000 0.882 248 T HN 0.476 nan 8.240 nan 0.000 0.531 249 C N 2.400 121.705 119.300 0.008 0.000 2.771 249 C HA 0.899 5.359 4.460 0.000 0.000 0.333 249 C C 0.791 175.791 174.990 0.017 0.000 1.267 249 C CA -1.211 57.818 59.018 0.018 0.000 1.721 249 C CB 1.355 29.115 27.740 0.034 0.000 2.222 249 C HN 1.074 nan 8.230 nan 0.000 0.485 250 A N 1.308 124.158 122.820 0.049 0.000 2.269 250 A HA 0.690 5.010 4.320 0.000 0.000 0.302 250 A C -0.257 177.429 177.584 0.171 0.000 1.266 250 A CA -0.147 51.948 52.037 0.097 0.000 0.894 250 A CB -0.031 19.041 19.000 0.121 0.000 1.147 250 A HN 1.559 nan 8.150 nan 0.000 0.537 251 V N 0.165 120.103 119.914 0.040 0.000 3.159 251 V HA 0.766 4.886 4.120 0.000 0.000 0.308 251 V C 0.083 175.775 176.094 -0.670 0.000 1.190 251 V CA -0.599 61.577 62.300 -0.207 0.000 1.037 251 V CB 1.511 33.229 31.823 -0.174 0.000 1.060 251 V HN 0.853 nan 8.190 nan 0.000 0.437 252 S N 2.502 117.408 115.700 -1.324 0.000 2.430 252 S HA 0.493 4.963 4.470 0.000 0.000 0.282 252 S C -0.011 174.232 174.600 -0.594 0.000 1.186 252 S CA -0.511 56.915 58.200 -1.289 0.000 1.060 252 S CB -1.060 61.162 63.200 -1.630 0.000 0.966 252 S HN 0.627 nan 8.310 nan 0.000 0.501 253 L N 3.796 124.801 121.223 -0.364 0.000 2.476 253 L HA 0.357 4.697 4.340 0.000 0.000 0.255 253 L C 0.983 177.749 176.870 -0.172 0.000 1.218 253 L CA -0.205 54.520 54.840 -0.192 0.000 0.819 253 L CB 0.280 42.294 42.059 -0.076 0.000 1.119 253 L HN 0.619 nan 8.230 nan 0.000 0.485 254 D N -0.840 119.494 120.400 -0.111 0.000 3.007 254 D HA 0.261 4.901 4.640 0.000 0.000 0.363 254 D C 0.492 176.758 176.300 -0.057 0.000 1.474 254 D CA 0.771 54.718 54.000 -0.088 0.000 0.767 254 D CB 0.891 41.631 40.800 -0.100 0.000 1.227 254 D HN 0.800 nan 8.370 nan 0.000 0.471 255 G N 0.920 109.697 108.800 -0.038 0.000 3.465 255 G HA2 -0.209 3.751 3.960 0.000 0.000 0.196 255 G HA3 -0.209 3.751 3.960 0.000 0.000 0.196 255 G C 0.239 175.126 174.900 -0.021 0.000 1.170 255 G CA -0.391 44.692 45.100 -0.029 0.000 0.887 255 G HN 0.273 nan 8.290 nan 0.000 0.444 256 Q N 0.690 120.474 119.800 -0.027 0.000 2.369 256 Q HA 0.193 4.533 4.340 0.000 0.000 0.295 256 Q C 0.431 176.487 176.000 0.092 0.000 1.075 256 Q CA 0.784 56.552 55.803 -0.058 0.000 0.941 256 Q CB 0.034 28.739 28.738 -0.055 0.000 1.260 256 Q HN 1.251 nan 8.270 nan 0.000 0.417 257 Y N -0.341 119.948 120.300 -0.018 0.000 4.604 257 Y HA -0.245 4.305 4.550 0.000 0.000 0.230 257 Y C 1.266 177.158 175.900 -0.013 0.000 1.066 257 Y CA 1.445 59.539 58.100 -0.010 0.000 1.990 257 Y CB -1.992 36.463 38.460 -0.009 0.000 1.619 257 Y HN 1.105 nan 8.280 nan 0.000 0.649 258 G N 0.289 109.126 108.800 0.062 0.000 2.273 258 G HA2 -0.267 3.693 3.960 0.000 0.000 0.280 258 G HA3 -0.267 3.693 3.960 0.000 0.000 0.280 258 G C -0.214 174.715 174.900 0.049 0.000 1.047 258 G CA 0.429 45.553 45.100 0.040 0.000 0.869 258 G HN 0.564 nan 8.290 nan 0.000 0.502 259 I N -0.568 120.037 120.570 0.057 0.000 2.686 259 I HA 0.534 4.704 4.170 0.000 0.000 0.295 259 I C -0.919 175.205 176.117 0.012 0.000 1.114 259 I CA -0.939 60.384 61.300 0.038 0.000 1.038 259 I CB 2.472 40.500 38.000 0.047 0.000 1.238 259 I HN 0.112 nan 8.210 nan 0.000 0.420 260 D N 2.964 123.364 120.400 0.000 0.000 2.896 260 D HA 0.601 5.241 4.640 0.000 0.000 0.241 260 D C 0.531 176.823 176.300 -0.013 0.000 1.188 260 D CA 0.739 54.730 54.000 -0.016 0.000 0.879 260 D CB 1.900 42.697 40.800 -0.005 0.000 1.553 260 D HN 0.771 nan 8.370 nan 0.000 0.515 261 G N 2.699 111.470 108.800 -0.048 0.000 2.900 261 G HA2 -0.294 3.666 3.960 0.000 0.000 0.223 261 G HA3 -0.294 3.666 3.960 0.000 0.000 0.223 261 G C 0.659 175.550 174.900 -0.015 0.000 1.293 261 G CA 0.419 45.509 45.100 -0.018 0.000 0.792 261 G HN 0.972 nan 8.290 nan 0.000 0.527 262 T N 1.727 116.291 114.554 0.016 0.000 2.870 262 T HA 0.488 4.838 4.350 0.000 0.000 0.300 262 T C 0.338 175.071 174.700 0.055 0.000 0.989 262 T CA -0.398 61.749 62.100 0.079 0.000 1.139 262 T CB -0.099 68.793 68.868 0.042 0.000 0.920 262 T HN 0.370 nan 8.240 nan 0.000 0.537 263 F N 4.308 124.245 119.950 -0.022 0.000 2.538 263 F HA 0.434 4.961 4.527 0.000 0.000 0.371 263 F C 0.566 176.336 175.800 -0.050 0.000 1.087 263 F CA -0.011 57.967 58.000 -0.038 0.000 1.250 263 F CB 0.549 39.554 39.000 0.008 0.000 1.110 263 F HN 0.320 nan 8.300 nan 0.000 0.570 264 V N 1.260 121.200 119.914 0.043 0.000 3.114 264 V HA 0.625 4.745 4.120 0.000 0.000 0.308 264 V C 0.036 176.100 176.094 -0.050 0.000 1.168 264 V CA -1.281 61.005 62.300 -0.025 0.000 1.015 264 V CB 2.084 33.845 31.823 -0.103 0.000 1.050 264 V HN 0.840 nan 8.190 nan 0.000 0.433 265 G N 1.493 110.246 108.800 -0.079 0.000 2.448 265 G HA2 0.574 4.534 3.960 0.000 0.000 0.309 265 G HA3 0.574 4.534 3.960 0.000 0.000 0.309 265 G C -0.482 174.344 174.900 -0.125 0.000 1.027 265 G CA -0.074 44.978 45.100 -0.081 0.000 1.104 265 G HN 1.023 nan 8.290 nan 0.000 0.428 266 V N 0.494 120.348 119.914 -0.099 0.000 3.102 266 V HA 0.773 4.893 4.120 0.000 0.000 0.312 266 V C -2.852 173.252 176.094 0.017 0.000 1.135 266 V CA -3.239 59.004 62.300 -0.095 0.000 1.022 266 V CB 2.305 34.042 31.823 -0.142 0.000 1.056 266 V HN 0.346 nan 8.190 nan 0.000 0.436 267 P HA 0.390 nan 4.420 nan 0.000 0.267 267 P C -0.613 176.797 177.300 0.182 0.000 1.205 267 P CA 0.210 63.350 63.100 0.066 0.000 0.765 267 P CB 0.824 32.542 31.700 0.030 0.000 0.828 268 V N 0.102 120.094 119.914 0.131 0.000 3.114 268 V HA 0.590 4.710 4.120 0.000 0.000 0.308 268 V C -0.749 175.475 176.094 0.216 0.000 1.168 268 V CA -1.382 61.066 62.300 0.247 0.000 1.015 268 V CB 2.320 34.218 31.823 0.127 0.000 1.050 268 V HN 0.294 nan 8.190 nan 0.000 0.433 269 K N 2.234 122.832 120.400 0.330 0.000 2.263 269 K HA 0.671 4.991 4.320 0.000 0.000 0.272 269 K C -1.525 175.157 176.600 0.136 0.000 1.033 269 K CA -0.574 55.857 56.287 0.240 0.000 0.884 269 K CB 1.089 33.786 32.500 0.328 0.000 1.107 269 K HN 0.657 nan 8.250 nan 0.000 0.460 270 L N 3.900 125.175 121.223 0.086 0.000 2.264 270 L HA 0.536 4.876 4.340 0.000 0.000 0.289 270 L C 0.571 177.472 176.870 0.051 0.000 1.044 270 L CA 0.185 55.062 54.840 0.061 0.000 0.807 270 L CB 1.412 43.498 42.059 0.045 0.000 1.192 270 L HN 0.851 nan 8.230 nan 0.000 0.425 271 G N 1.764 110.593 108.800 0.048 0.000 3.105 271 G HA2 0.394 4.354 3.960 0.000 0.000 0.277 271 G HA3 0.394 4.354 3.960 0.000 0.000 0.277 271 G C 0.385 175.305 174.900 0.034 0.000 1.375 271 G CA -0.330 44.793 45.100 0.039 0.000 0.962 271 G HN 0.617 nan 8.290 nan 0.000 0.541 272 K N -0.978 119.440 120.400 0.029 0.000 2.362 272 K HA -0.051 4.269 4.320 0.000 0.000 0.202 272 K C 0.624 177.243 176.600 0.031 0.000 1.045 272 K CA 1.551 57.855 56.287 0.028 0.000 0.936 272 K CB 0.030 32.545 32.500 0.024 0.000 0.747 272 K HN 0.232 nan 8.250 nan 0.000 0.467 273 N N 0.749 119.468 118.700 0.032 0.000 2.238 273 N HA 0.111 4.851 4.740 0.000 0.000 0.222 273 N C 0.561 176.092 175.510 0.036 0.000 1.133 273 N CA 0.701 53.771 53.050 0.033 0.000 0.854 273 N CB 1.222 39.727 38.487 0.030 0.000 1.041 273 N HN 0.498 nan 8.380 nan 0.000 0.510 274 G N 0.643 109.466 108.800 0.038 0.000 2.527 274 G HA2 -0.309 3.651 3.960 0.000 0.000 0.262 274 G HA3 -0.309 3.651 3.960 0.000 0.000 0.262 274 G C -0.345 174.579 174.900 0.039 0.000 1.153 274 G CA -0.194 44.930 45.100 0.040 0.000 0.954 274 G HN 0.074 nan 8.290 nan 0.000 0.552 275 V N 2.397 122.327 119.914 0.027 0.000 2.421 275 V HA 0.271 4.391 4.120 0.000 0.000 0.271 275 V C 1.259 177.370 176.094 0.029 0.000 1.031 275 V CA 1.447 63.761 62.300 0.024 0.000 1.032 275 V CB 0.880 32.692 31.823 -0.020 0.000 1.009 275 V HN 0.686 nan 8.190 nan 0.000 0.477 276 E N 2.885 123.124 120.200 0.065 0.000 2.460 276 E HA 0.152 4.502 4.350 0.000 0.000 0.200 276 E C 0.356 177.029 176.600 0.121 0.000 1.011 276 E CA 0.105 56.549 56.400 0.074 0.000 0.912 276 E CB 0.706 30.453 29.700 0.078 0.000 0.953 276 E HN 0.768 nan 8.360 nan 0.000 0.494 277 H N -0.199 118.874 119.070 0.005 0.000 3.140 277 H HA 0.273 4.829 4.556 0.000 0.000 0.336 277 H C -1.651 173.669 175.328 -0.015 0.000 1.142 277 H CA -0.465 55.542 56.048 -0.068 0.000 1.308 277 H CB 0.994 30.650 29.762 -0.177 0.000 1.970 277 H HN -0.080 nan 8.280 nan 0.000 0.521 278 I N 5.263 125.438 120.570 -0.658 0.000 2.339 278 I HA 0.143 4.313 4.170 0.000 0.000 0.290 278 I C -0.629 175.274 176.117 -0.357 0.000 0.994 278 I CA -0.690 60.446 61.300 -0.274 0.000 1.191 278 I CB 0.701 38.587 38.000 -0.191 0.000 1.343 278 I HN 0.344 nan 8.210 nan 0.000 0.458 279 Y N 4.526 124.847 120.300 0.036 0.000 2.327 279 Y HA 0.218 4.768 4.550 0.000 0.000 0.336 279 Y C 0.605 176.614 175.900 0.181 0.000 1.035 279 Y CA -0.613 57.582 58.100 0.159 0.000 1.165 279 Y CB 0.718 39.295 38.460 0.196 0.000 1.181 279 Y HN 0.489 nan 8.280 nan 0.000 0.494 280 E N 5.726 125.998 120.200 0.120 0.000 2.136 280 E HA 0.249 4.599 4.350 0.000 0.000 0.246 280 E C -0.246 176.323 176.600 -0.051 0.000 1.017 280 E CA -0.377 55.884 56.400 -0.233 0.000 0.883 280 E CB 0.046 29.474 29.700 -0.453 0.000 1.199 280 E HN 0.721 nan 8.360 nan 0.000 0.447 281 I N -0.295 120.411 120.570 0.226 0.000 3.327 281 I HA 0.164 4.334 4.170 0.000 0.000 0.280 281 I C -0.211 176.025 176.117 0.198 0.000 1.207 281 I CA -0.533 60.928 61.300 0.268 0.000 1.280 281 I CB 0.617 38.879 38.000 0.437 0.000 1.417 281 I HN 0.100 nan 8.210 nan 0.000 0.639 282 K N 4.232 124.779 120.400 0.245 0.000 2.231 282 K HA 0.460 4.780 4.320 0.000 0.000 0.275 282 K C -0.944 175.728 176.600 0.120 0.000 1.105 282 K CA -0.206 56.175 56.287 0.157 0.000 0.931 282 K CB 0.413 33.004 32.500 0.152 0.000 1.296 282 K HN 0.445 nan 8.250 nan 0.000 0.446 283 L N 2.407 123.688 121.223 0.096 0.000 2.379 283 L HA 0.250 4.590 4.340 0.000 0.000 0.269 283 L C 0.300 177.183 176.870 0.020 0.000 1.084 283 L CA -0.985 53.879 54.840 0.041 0.000 0.802 283 L CB 0.869 42.991 42.059 0.105 0.000 1.175 283 L HN 0.574 nan 8.230 nan 0.000 0.448 284 D N 0.100 120.493 120.400 -0.011 0.000 2.312 284 D HA 0.089 4.729 4.640 0.000 0.000 0.248 284 D C 0.660 176.964 176.300 0.008 0.000 1.086 284 D CA -0.661 53.337 54.000 -0.003 0.000 0.948 284 D CB 0.695 41.485 40.800 -0.016 0.000 1.162 284 D HN 0.318 nan 8.370 nan 0.000 0.446 285 Q N 1.284 121.089 119.800 0.010 0.000 2.045 285 Q HA -0.263 4.077 4.340 0.000 0.000 0.215 285 Q C 2.053 178.060 176.000 0.011 0.000 1.026 285 Q CA 2.314 58.124 55.803 0.013 0.000 0.885 285 Q CB -1.035 27.709 28.738 0.009 0.000 0.984 285 Q HN 0.687 nan 8.270 nan 0.000 0.414 286 S N 1.744 117.446 115.700 0.004 0.000 2.434 286 S HA -0.228 4.242 4.470 0.000 0.000 0.240 286 S C 1.559 176.159 174.600 0.001 0.000 1.052 286 S CA 1.827 60.027 58.200 0.000 0.000 1.198 286 S CB -0.708 62.489 63.200 -0.005 0.000 1.124 286 S HN 0.383 nan 8.310 nan 0.000 0.426 287 D N 1.214 121.612 120.400 -0.003 0.000 2.123 287 D HA -0.068 4.572 4.640 0.000 0.000 0.196 287 D C 1.886 178.195 176.300 0.014 0.000 0.992 287 D CA 0.552 54.550 54.000 -0.003 0.000 0.833 287 D CB -0.521 40.270 40.800 -0.014 0.000 0.954 287 D HN 0.171 nan 8.370 nan 0.000 0.455 288 L N 1.203 122.447 121.223 0.035 0.000 2.191 288 L HA -0.148 4.192 4.340 0.000 0.000 0.212 288 L C 1.189 178.086 176.870 0.045 0.000 1.103 288 L CA 1.783 56.664 54.840 0.068 0.000 0.769 288 L CB -0.435 41.672 42.059 0.080 0.000 0.908 288 L HN -0.077 nan 8.230 nan 0.000 0.438 289 D N -0.187 120.229 120.400 0.026 0.000 2.091 289 D HA -0.175 4.465 4.640 0.000 0.000 0.199 289 D C 2.129 178.435 176.300 0.010 0.000 0.980 289 D CA 0.904 54.914 54.000 0.018 0.000 0.831 289 D CB -0.175 40.632 40.800 0.011 0.000 0.987 289 D HN 0.261 nan 8.370 nan 0.000 0.460 290 L N 1.067 122.292 121.223 0.003 0.000 2.129 290 L HA -0.140 4.200 4.340 0.000 0.000 0.212 290 L C 2.021 178.884 176.870 -0.010 0.000 1.087 290 L CA 1.238 56.075 54.840 -0.005 0.000 0.757 290 L CB -0.649 41.404 42.059 -0.010 0.000 0.896 290 L HN -0.014 nan 8.230 nan 0.000 0.434 291 L N -0.962 120.254 121.223 -0.011 0.000 2.109 291 L HA -0.150 4.190 4.340 0.000 0.000 0.207 291 L C 2.439 179.301 176.870 -0.014 0.000 1.086 291 L CA 1.605 56.427 54.840 -0.030 0.000 0.760 291 L CB -0.456 41.574 42.059 -0.049 0.000 0.910 291 L HN 0.427 nan 8.230 nan 0.000 0.437 292 Q N -0.696 119.109 119.800 0.009 0.000 2.096 292 Q HA -0.200 4.140 4.340 0.000 0.000 0.197 292 Q C 2.088 178.093 176.000 0.008 0.000 0.964 292 Q CA 1.419 57.231 55.803 0.016 0.000 0.838 292 Q CB -0.173 28.582 28.738 0.028 0.000 0.906 292 Q HN 0.509 nan 8.270 nan 0.000 0.444 293 K N 1.012 121.415 120.400 0.005 0.000 1.991 293 K HA -0.146 4.174 4.320 0.000 0.000 0.212 293 K C 2.171 178.771 176.600 0.000 0.000 1.049 293 K CA 1.806 58.095 56.287 0.003 0.000 0.932 293 K CB -0.134 32.367 32.500 0.002 0.000 0.717 293 K HN -0.036 nan 8.250 nan 0.000 0.441 294 S N 0.719 116.416 115.700 -0.004 0.000 2.392 294 S HA -0.205 4.265 4.470 0.000 0.000 0.232 294 S C 2.052 176.650 174.600 -0.004 0.000 1.041 294 S CA 1.426 59.622 58.200 -0.007 0.000 1.026 294 S CB -0.429 62.762 63.200 -0.015 0.000 0.845 294 S HN 0.582 nan 8.310 nan 0.000 0.465 295 A N 1.049 123.866 122.820 -0.004 0.000 2.014 295 A HA -0.012 4.309 4.320 0.000 0.000 0.218 295 A C 2.019 179.605 177.584 0.004 0.000 1.163 295 A CA 1.314 53.352 52.037 0.001 0.000 0.652 295 A CB -0.342 18.658 19.000 -0.000 0.000 0.808 295 A HN 0.445 nan 8.150 nan 0.000 0.449 296 K N 0.008 120.410 120.400 0.003 0.000 2.025 296 K HA -0.048 4.272 4.320 0.000 0.000 0.207 296 K C 1.802 178.402 176.600 0.000 0.000 1.049 296 K CA 1.406 57.695 56.287 0.003 0.000 0.933 296 K CB -0.299 32.204 32.500 0.004 0.000 0.714 296 K HN 0.487 nan 8.250 nan 0.000 0.438 297 I N 0.984 121.554 120.570 0.001 0.000 2.163 297 I HA -0.300 3.870 4.170 0.000 0.000 0.243 297 I C 2.281 178.396 176.117 -0.002 0.000 1.085 297 I CA 1.082 62.382 61.300 0.000 0.000 1.347 297 I CB -0.294 37.707 38.000 0.002 0.000 1.044 297 I HN 0.004 nan 8.210 nan 0.000 0.408 298 V N 0.532 120.445 119.914 -0.001 0.000 2.261 298 V HA -0.322 3.798 4.120 0.000 0.000 0.246 298 V C 2.320 178.402 176.094 -0.021 0.000 1.047 298 V CA 2.206 64.505 62.300 -0.003 0.000 1.015 298 V CB -0.668 31.161 31.823 0.011 0.000 0.642 298 V HN 0.497 nan 8.190 nan 0.000 0.446 299 D N -0.598 119.790 120.400 -0.020 0.000 2.265 299 D HA -0.202 4.438 4.640 0.000 0.000 0.208 299 D C 2.090 178.368 176.300 -0.037 0.000 0.977 299 D CA 1.194 55.169 54.000 -0.041 0.000 0.871 299 D CB 0.244 41.034 40.800 -0.016 0.000 0.925 299 D HN 0.498 nan 8.370 nan 0.000 0.485 300 E N 0.599 120.787 120.200 -0.019 0.000 2.017 300 E HA -0.148 4.202 4.350 0.000 0.000 0.193 300 E C 1.756 178.347 176.600 -0.015 0.000 0.997 300 E CA 1.358 57.751 56.400 -0.012 0.000 0.804 300 E CB -0.166 29.531 29.700 -0.005 0.000 0.757 300 E HN 0.251 nan 8.360 nan 0.000 0.448 301 N N -0.687 118.004 118.700 -0.015 0.000 2.166 301 N HA -0.143 4.597 4.740 0.000 0.000 0.186 301 N C 1.470 176.969 175.510 -0.017 0.000 1.019 301 N CA 1.256 54.299 53.050 -0.010 0.000 0.856 301 N CB -0.445 38.039 38.487 -0.005 0.000 0.993 301 N HN 0.209 nan 8.380 nan 0.000 0.426 302 C N 0.934 120.201 119.300 -0.054 0.000 2.485 302 C HA 0.040 4.500 4.460 0.000 0.000 0.283 302 C C 1.998 176.965 174.990 -0.039 0.000 1.478 302 C CA 0.218 59.180 59.018 -0.093 0.000 1.741 302 C CB -1.175 26.349 27.740 -0.361 0.000 1.675 302 C HN 0.432 nan 8.230 nan 0.000 0.573 303 K N 0.192 120.581 120.400 -0.019 0.000 2.078 303 K HA 0.059 4.379 4.320 0.000 0.000 0.203 303 K C 2.108 178.717 176.600 0.014 0.000 1.043 303 K CA 0.895 57.185 56.287 0.004 0.000 0.960 303 K CB -0.201 32.300 32.500 0.001 0.000 0.761 303 K HN 0.315 nan 8.250 nan 0.000 0.448 304 M N 1.383 120.988 119.600 0.009 0.000 2.195 304 M HA -0.104 4.376 4.480 0.000 0.000 0.260 304 M C 1.278 177.588 176.300 0.017 0.000 1.066 304 M CA 1.504 56.811 55.300 0.011 0.000 1.089 304 M CB -1.128 31.477 32.600 0.008 0.000 1.377 304 M HN 0.067 nan 8.290 nan 0.000 0.411 305 L N 0.000 121.239 121.223 0.027 0.000 2.949 305 L HA 0.000 4.340 4.340 0.000 0.000 0.249 305 L CA 0.000 54.863 54.840 0.039 0.000 0.813 305 L CB 0.000 42.090 42.059 0.051 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502