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 3bfe_1_B DATA FIRST_RESID 26 DATA SEQUENCE VQQVQKKLAA LEKQSGGRLG VALINTADNS QVXLYRADER FAMCSTSKVM DATA SEQUENCE TAAAVLKQSE THDGILQQKM TIKKADLTNW NPVTEKYVGN TMTLAELSAA DATA SEQUENCE TLQYSDNTAM NKLLAHLGGP GNVTAFARSI GDTTFRLDRK EPELNTAIPG DATA SEQUENCE DERDTTSPLA MAKSLRKLTL GDALAGPQRA QLVDWLKGNT TGGQSIRAGL DATA SEQUENCE PAHWVVGDKT GAGXDYGTTN DIAVIWPXED RAPLVLVTYF TQPQQDAKWR DATA SEQUENCE KDVLAAAAKI VTEGK 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 26 V HA 0.000 nan 4.120 nan 0.000 0.244 26 V C 0.000 176.105 176.094 0.018 0.000 1.182 26 V CA 0.000 62.308 62.300 0.014 0.000 1.235 26 V CB 0.000 31.830 31.823 0.012 0.000 1.184 27 Q N -0.431 119.380 119.800 0.019 0.000 2.319 27 Q HA 0.166 4.506 4.340 -0.001 0.000 0.209 27 Q C 1.437 177.453 176.000 0.026 0.000 0.884 27 Q CA 0.556 56.374 55.803 0.025 0.000 0.938 27 Q CB 0.666 29.416 28.738 0.021 0.000 1.098 27 Q HN 0.750 nan 8.270 nan 0.000 0.517 28 Q N -0.533 119.278 119.800 0.018 0.000 2.392 28 Q HA 0.060 4.399 4.340 -0.001 0.000 0.203 28 Q C 1.728 177.733 176.000 0.009 0.000 0.917 28 Q CA 0.181 55.993 55.803 0.014 0.000 0.939 28 Q CB 0.830 29.573 28.738 0.008 0.000 1.063 28 Q HN 0.188 nan 8.270 nan 0.000 0.516 29 V N 0.978 120.899 119.914 0.011 0.000 2.427 29 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 29 V C 2.232 178.328 176.094 0.005 0.000 1.051 29 V CA 1.534 63.835 62.300 0.001 0.000 1.048 29 V CB -0.204 31.624 31.823 0.008 0.000 0.666 29 V HN 0.354 nan 8.190 nan 0.000 0.456 30 Q N 0.045 119.869 119.800 0.040 0.000 2.046 30 Q HA -0.168 4.171 4.340 -0.001 0.000 0.200 30 Q C 2.326 178.368 176.000 0.069 0.000 0.975 30 Q CA 1.406 57.263 55.803 0.090 0.000 0.836 30 Q CB -0.334 28.472 28.738 0.114 0.000 0.896 30 Q HN 0.595 nan 8.270 nan 0.000 0.428 31 K N 0.784 121.211 120.400 0.045 0.000 2.103 31 K HA -0.146 4.174 4.320 -0.001 0.000 0.207 31 K C 2.109 178.711 176.600 0.004 0.000 1.048 31 K CA 1.061 57.369 56.287 0.035 0.000 0.930 31 K CB -0.065 32.450 32.500 0.025 0.000 0.716 31 K HN 0.141 nan 8.250 nan 0.000 0.444 32 K N 0.845 121.233 120.400 -0.020 0.000 2.057 32 K HA -0.060 4.260 4.320 -0.001 0.000 0.206 32 K C 2.209 178.751 176.600 -0.098 0.000 1.050 32 K CA 0.996 57.255 56.287 -0.048 0.000 0.935 32 K CB -0.096 32.375 32.500 -0.048 0.000 0.715 32 K HN 0.061 nan 8.250 nan 0.000 0.439 33 L N 0.432 121.560 121.223 -0.159 0.000 2.027 33 L HA -0.148 4.191 4.340 -0.001 0.000 0.206 33 L C 2.621 179.280 176.870 -0.351 0.000 1.074 33 L CA 1.069 55.696 54.840 -0.355 0.000 0.745 33 L CB -0.660 41.034 42.059 -0.608 0.000 0.898 33 L HN 0.203 nan 8.230 nan 0.000 0.433 34 A N 0.285 123.023 122.820 -0.137 0.000 1.917 34 A HA -0.245 4.075 4.320 -0.001 0.000 0.219 34 A C 2.512 180.119 177.584 0.038 0.000 1.182 34 A CA 2.056 54.147 52.037 0.090 0.000 0.633 34 A CB -0.733 18.374 19.000 0.178 0.000 0.819 34 A HN 0.431 nan 8.150 nan 0.000 0.448 35 A N -0.770 122.048 122.820 -0.004 0.000 1.930 35 A HA 0.050 4.369 4.320 -0.001 0.000 0.217 35 A C 2.125 179.697 177.584 -0.020 0.000 1.175 35 A CA 1.630 53.666 52.037 -0.002 0.000 0.627 35 A CB -0.565 18.430 19.000 -0.009 0.000 0.815 35 A HN 0.732 nan 8.150 nan 0.000 0.443 36 L N 0.295 121.479 121.223 -0.065 0.000 1.994 36 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 36 L C 2.279 179.121 176.870 -0.048 0.000 1.071 36 L CA 2.809 57.601 54.840 -0.081 0.000 0.745 36 L CB -0.776 41.200 42.059 -0.138 0.000 0.892 36 L HN 0.609 nan 8.230 nan 0.000 0.431 37 E N -0.281 119.902 120.200 -0.028 0.000 2.070 37 E HA -0.353 3.997 4.350 -0.001 0.000 0.197 37 E C 2.304 178.979 176.600 0.126 0.000 1.004 37 E CA 1.871 58.327 56.400 0.094 0.000 0.805 37 E CB -0.227 29.584 29.700 0.184 0.000 0.744 37 E HN 0.534 nan 8.360 nan 0.000 0.451 38 K N 0.091 120.548 120.400 0.094 0.000 2.103 38 K HA -0.227 4.093 4.320 -0.001 0.000 0.207 38 K C 2.240 178.882 176.600 0.070 0.000 1.048 38 K CA 1.898 58.236 56.287 0.086 0.000 0.930 38 K CB 0.020 32.559 32.500 0.066 0.000 0.716 38 K HN 0.199 nan 8.250 nan 0.000 0.444 39 Q N -0.370 119.457 119.800 0.045 0.000 2.230 39 Q HA -0.090 4.250 4.340 -0.001 0.000 0.202 39 Q C 2.060 178.090 176.000 0.050 0.000 0.963 39 Q CA 1.475 57.298 55.803 0.033 0.000 0.866 39 Q CB 0.176 28.916 28.738 0.004 0.000 0.931 39 Q HN 0.446 nan 8.270 nan 0.000 0.452 40 S N -1.107 114.636 115.700 0.072 0.000 2.436 40 S HA 0.040 4.510 4.470 -0.001 0.000 0.228 40 S C 1.626 176.370 174.600 0.240 0.000 1.014 40 S CA 0.683 58.962 58.200 0.131 0.000 0.950 40 S CB 0.063 63.314 63.200 0.085 0.000 0.784 40 S HN 0.502 nan 8.310 nan 0.000 0.504 41 G N 0.198 109.116 108.800 0.196 0.000 2.162 41 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.260 41 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.260 41 G C 0.395 175.397 174.900 0.170 0.000 0.976 41 G CA 0.220 45.415 45.100 0.158 0.000 0.655 41 G HN 1.178 nan 8.290 nan 0.000 0.533 42 G N -1.206 107.763 108.800 0.282 0.000 3.262 42 G HA2 0.715 4.675 3.960 -0.001 0.000 0.229 42 G HA3 0.715 4.675 3.960 -0.001 0.000 0.229 42 G C -0.503 174.512 174.900 0.191 0.000 1.280 42 G CA -0.332 44.831 45.100 0.105 0.000 0.951 42 G HN 0.540 nan 8.290 nan 0.000 0.589 43 R N -0.633 119.913 120.500 0.076 0.000 2.445 43 R HA 0.622 4.962 4.340 -0.001 0.000 0.308 43 R C -1.636 174.985 176.300 0.536 0.000 0.961 43 R CA -0.589 55.661 56.100 0.251 0.000 0.862 43 R CB 1.368 31.725 30.300 0.095 0.000 1.144 43 R HN 0.359 nan 8.270 nan 0.000 0.447 44 L N 3.187 124.773 121.223 0.605 0.000 2.341 44 L HA 0.724 5.063 4.340 -0.001 0.000 0.278 44 L C -0.840 176.358 176.870 0.547 0.000 1.005 44 L CA -0.105 55.086 54.840 0.585 0.000 0.818 44 L CB 2.168 44.450 42.059 0.371 0.000 1.259 44 L HN 0.729 nan 8.230 nan 0.000 0.418 45 G N 4.185 113.109 108.800 0.206 0.000 2.530 45 G HA2 0.651 4.610 3.960 -0.001 0.000 0.316 45 G HA3 0.651 4.610 3.960 -0.001 0.000 0.316 45 G C -1.866 173.018 174.900 -0.027 0.000 1.298 45 G CA -0.458 44.679 45.100 0.062 0.000 0.948 45 G HN 0.544 nan 8.290 nan 0.000 0.486 46 V N 0.643 120.608 119.914 0.084 0.000 2.733 46 V HA 0.835 4.955 4.120 -0.001 0.000 0.306 46 V C -0.169 175.928 176.094 0.005 0.000 1.084 46 V CA -0.837 61.463 62.300 -0.000 0.000 0.905 46 V CB 1.718 33.550 31.823 0.014 0.000 1.010 46 V HN 1.266 nan 8.190 nan 0.000 0.424 47 A N 4.503 127.284 122.820 -0.064 0.000 2.375 47 A HA 0.885 5.204 4.320 -0.001 0.000 0.295 47 A C -1.516 176.030 177.584 -0.064 0.000 1.066 47 A CA -0.430 51.578 52.037 -0.049 0.000 0.722 47 A CB 1.425 20.387 19.000 -0.064 0.000 1.206 47 A HN 0.999 nan 8.150 nan 0.000 0.435 48 L N 3.589 124.787 121.223 -0.041 0.000 2.356 48 L HA 0.779 5.119 4.340 -0.001 0.000 0.277 48 L C -1.279 175.563 176.870 -0.047 0.000 0.996 48 L CA -0.309 54.502 54.840 -0.049 0.000 0.822 48 L CB 1.221 43.259 42.059 -0.035 0.000 1.256 48 L HN 0.588 nan 8.230 nan 0.000 0.413 49 I N 4.698 125.229 120.570 -0.065 0.000 2.382 49 I HA 0.358 4.527 4.170 -0.001 0.000 0.286 49 I C -0.457 175.612 176.117 -0.079 0.000 1.002 49 I CA -0.600 60.662 61.300 -0.064 0.000 1.135 49 I CB 1.517 39.476 38.000 -0.068 0.000 1.288 49 I HN 0.578 nan 8.210 nan 0.000 0.448 50 N N 4.532 123.192 118.700 -0.066 0.000 2.437 50 N HA 0.077 4.816 4.740 -0.001 0.000 0.243 50 N C 1.047 176.512 175.510 -0.075 0.000 1.041 50 N CA -0.209 52.795 53.050 -0.076 0.000 0.940 50 N CB 1.192 39.646 38.487 -0.055 0.000 1.133 50 N HN 0.698 nan 8.380 nan 0.000 0.506 51 T N 0.388 114.884 114.554 -0.097 0.000 3.155 51 T HA 0.017 4.366 4.350 -0.001 0.000 0.264 51 T C 1.518 176.179 174.700 -0.064 0.000 1.160 51 T CA 0.692 62.742 62.100 -0.082 0.000 1.075 51 T CB -0.004 68.804 68.868 -0.100 0.000 0.921 51 T HN 0.368 nan 8.240 nan 0.000 0.533 52 A N 2.767 125.548 122.820 -0.064 0.000 1.897 52 A HA 0.051 4.371 4.320 -0.001 0.000 0.215 52 A C 1.921 179.484 177.584 -0.035 0.000 1.181 52 A CA 1.350 53.357 52.037 -0.049 0.000 0.620 52 A CB -0.224 18.745 19.000 -0.051 0.000 0.821 52 A HN 0.709 nan 8.150 nan 0.000 0.443 53 D N -3.730 116.650 120.400 -0.034 0.000 2.539 53 D HA 0.094 4.734 4.640 -0.001 0.000 0.232 53 D C 0.145 176.430 176.300 -0.025 0.000 1.256 53 D CA 0.069 54.054 54.000 -0.025 0.000 0.810 53 D CB -1.401 39.387 40.800 -0.020 0.000 1.090 53 D HN 0.465 nan 8.370 nan 0.000 0.519 54 N N -0.058 118.623 118.700 -0.032 0.000 2.753 54 N HA -0.198 4.542 4.740 -0.001 0.000 0.251 54 N C -0.500 174.994 175.510 -0.026 0.000 1.097 54 N CA 0.663 53.694 53.050 -0.031 0.000 0.786 54 N CB -0.897 37.575 38.487 -0.025 0.000 1.137 54 N HN 0.480 nan 8.380 nan 0.000 0.566 55 S N -0.103 115.582 115.700 -0.025 0.000 2.600 55 S HA 0.411 4.881 4.470 -0.001 0.000 0.265 55 S C -0.016 174.572 174.600 -0.020 0.000 1.325 55 S CA -0.222 57.967 58.200 -0.018 0.000 1.002 55 S CB 1.769 64.960 63.200 -0.014 0.000 0.921 55 S HN 0.237 nan 8.310 nan 0.000 0.554 56 Q N -0.092 119.701 119.800 -0.012 0.000 2.421 56 Q HA 0.714 5.054 4.340 -0.001 0.000 0.280 56 Q C -1.246 174.755 176.000 0.001 0.000 1.085 56 Q CA -1.016 54.781 55.803 -0.011 0.000 0.807 56 Q CB 2.235 30.968 28.738 -0.009 0.000 1.405 56 Q HN 0.550 nan 8.270 nan 0.000 0.419 60 Y N 3.224 123.538 120.300 0.023 0.000 2.317 60 Y HA 0.415 4.964 4.550 -0.001 0.000 0.329 60 Y C 0.317 176.266 175.900 0.082 0.000 1.101 60 Y CA -0.546 57.581 58.100 0.046 0.000 1.228 60 Y CB 1.071 39.554 38.460 0.038 0.000 1.123 60 Y HN 0.618 nan 8.280 nan 0.000 0.457 61 R N 2.723 123.128 120.500 -0.158 0.000 3.525 61 R HA -0.265 4.075 4.340 -0.001 0.000 0.276 61 R C 0.952 177.338 176.300 0.143 0.000 1.116 61 R CA 0.711 56.811 56.100 0.000 0.000 0.745 61 R CB -1.519 28.851 30.300 0.117 0.000 1.185 61 R HN 0.681 nan 8.270 nan 0.000 0.454 62 A N 0.204 123.076 122.820 0.087 0.000 2.121 62 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 62 A C 1.347 178.993 177.584 0.103 0.000 1.154 62 A CA 1.352 53.442 52.037 0.089 0.000 0.679 62 A CB 0.074 19.104 19.000 0.050 0.000 0.795 62 A HN 0.332 nan 8.150 nan 0.000 0.458 63 D N -0.168 120.287 120.400 0.092 0.000 2.363 63 D HA 0.104 4.744 4.640 -0.001 0.000 0.214 63 D C 0.029 176.392 176.300 0.105 0.000 1.093 63 D CA 0.047 54.098 54.000 0.085 0.000 0.837 63 D CB 0.296 41.123 40.800 0.044 0.000 0.948 63 D HN 0.589 nan 8.370 nan 0.000 0.507 64 E N 0.826 121.125 120.200 0.165 0.000 2.318 64 E HA 0.341 4.691 4.350 -0.001 0.000 0.265 64 E C 0.211 176.931 176.600 0.200 0.000 1.069 64 E CA -0.451 56.025 56.400 0.126 0.000 0.893 64 E CB 1.682 31.435 29.700 0.088 0.000 1.076 64 E HN -0.141 nan 8.360 nan 0.000 0.414 65 R N 1.156 121.661 120.500 0.008 0.000 2.404 65 R HA 0.458 4.798 4.340 -0.001 0.000 0.291 65 R C -0.927 175.279 176.300 -0.158 0.000 1.025 65 R CA -0.230 55.890 56.100 0.034 0.000 0.991 65 R CB 0.618 30.892 30.300 -0.043 0.000 1.053 65 R HN 0.308 nan 8.270 nan 0.000 0.479 66 F N -0.215 119.695 119.950 -0.067 0.000 2.613 66 F HA 0.417 4.944 4.527 -0.001 0.000 0.310 66 F C -0.126 175.510 175.800 -0.273 0.000 1.085 66 F CA -1.113 56.781 58.000 -0.176 0.000 0.945 66 F CB 1.648 40.495 39.000 -0.254 0.000 1.298 66 F HN 0.489 nan 8.300 nan 0.000 0.455 67 A N 3.116 125.887 122.820 -0.083 0.000 2.396 67 A HA 0.350 4.669 4.320 -0.001 0.000 0.279 67 A C 0.994 178.445 177.584 -0.222 0.000 1.165 67 A CA -0.247 51.712 52.037 -0.130 0.000 0.824 67 A CB 0.054 19.004 19.000 -0.082 0.000 1.100 67 A HN 0.951 nan 8.150 nan 0.000 0.516 68 M N 1.540 121.011 119.600 -0.216 0.000 2.108 68 M HA -0.160 4.319 4.480 -0.001 0.000 0.261 68 M C 1.417 177.658 176.300 -0.098 0.000 1.066 68 M CA 1.433 56.620 55.300 -0.189 0.000 1.107 68 M CB -0.930 31.626 32.600 -0.074 0.000 1.356 68 M HN 0.891 nan 8.290 nan 0.000 0.406 69 C N -1.662 117.600 119.300 -0.064 0.000 0.168 69 C HA -0.281 4.179 4.460 -0.001 0.000 0.017 69 C C 2.125 177.117 174.990 0.004 0.000 0.171 69 C CA 0.652 59.655 59.018 -0.025 0.000 0.499 69 C CB -1.860 25.862 27.740 -0.030 0.000 3.212 69 C HN 0.575 nan 8.230 nan 0.000 1.118 70 S N 0.788 116.488 115.700 -0.001 0.000 2.515 70 S HA -0.077 4.392 4.470 -0.001 0.000 0.231 70 S C 1.658 176.296 174.600 0.063 0.000 0.987 70 S CA 1.663 59.877 58.200 0.023 0.000 0.936 70 S CB -0.393 62.803 63.200 -0.008 0.000 0.766 70 S HN 0.958 nan 8.310 nan 0.000 0.528 71 T N 0.199 114.807 114.554 0.090 0.000 2.962 71 T HA -0.080 4.270 4.350 -0.001 0.000 0.270 71 T C 1.849 176.662 174.700 0.188 0.000 1.088 71 T CA 1.258 63.448 62.100 0.150 0.000 1.127 71 T CB -0.538 68.478 68.868 0.248 0.000 0.883 71 T HN 0.443 nan 8.240 nan 0.000 0.493 72 S N 1.412 117.219 115.700 0.179 0.000 2.507 72 S HA 0.007 4.476 4.470 -0.001 0.000 0.235 72 S C 1.814 176.554 174.600 0.233 0.000 0.988 72 S CA 0.319 58.680 58.200 0.268 0.000 0.944 72 S CB -0.495 62.809 63.200 0.175 0.000 0.762 72 S HN 0.601 nan 8.310 nan 0.000 0.526 73 K N 0.720 121.210 120.400 0.149 0.000 2.283 73 K HA 0.067 4.387 4.320 -0.001 0.000 0.202 73 K C 1.779 178.442 176.600 0.105 0.000 1.048 73 K CA 0.952 57.303 56.287 0.106 0.000 0.948 73 K CB -0.284 32.255 32.500 0.065 0.000 0.742 73 K HN 0.287 nan 8.250 nan 0.000 0.458 74 V N 1.041 121.035 119.914 0.134 0.000 2.323 74 V HA -0.225 3.895 4.120 -0.001 0.000 0.244 74 V C 2.208 178.388 176.094 0.143 0.000 1.041 74 V CA 1.454 63.834 62.300 0.133 0.000 1.025 74 V CB -0.267 31.638 31.823 0.136 0.000 0.656 74 V HN 0.299 nan 8.190 nan 0.000 0.451 75 M N 0.303 119.996 119.600 0.155 0.000 2.159 75 M HA -0.156 4.323 4.480 -0.001 0.000 0.263 75 M C 2.041 178.423 176.300 0.137 0.000 1.063 75 M CA 2.084 57.460 55.300 0.127 0.000 1.110 75 M CB -0.783 31.756 32.600 -0.101 0.000 1.374 75 M HN 0.375 nan 8.290 nan 0.000 0.411 76 T N 0.063 114.691 114.554 0.123 0.000 2.777 76 T HA 0.002 4.351 4.350 -0.001 0.000 0.266 76 T C 1.793 176.493 174.700 0.001 0.000 1.040 76 T CA 1.444 63.585 62.100 0.069 0.000 1.141 76 T CB -0.590 68.332 68.868 0.089 0.000 0.868 76 T HN 0.522 nan 8.240 nan 0.000 0.444 77 A N 1.261 124.095 122.820 0.023 0.000 1.968 77 A HA 0.322 4.642 4.320 -0.001 0.000 0.217 77 A C 2.583 180.189 177.584 0.037 0.000 1.169 77 A CA 1.487 53.535 52.037 0.018 0.000 0.638 77 A CB -0.881 18.131 19.000 0.021 0.000 0.812 77 A HN 0.484 nan 8.150 nan 0.000 0.446 78 A N -0.040 122.796 122.820 0.027 0.000 1.930 78 A HA 0.215 4.534 4.320 -0.001 0.000 0.217 78 A C 2.445 179.739 177.584 -0.484 0.000 1.175 78 A CA 1.778 53.804 52.037 -0.019 0.000 0.627 78 A CB -0.856 18.281 19.000 0.230 0.000 0.815 78 A HN 0.964 nan 8.150 nan 0.000 0.443 79 A N -0.470 121.903 122.820 -0.745 0.000 1.933 79 A HA -0.000 4.319 4.320 -0.001 0.000 0.218 79 A C 2.196 179.504 177.584 -0.461 0.000 1.175 79 A CA 1.801 53.190 52.037 -1.081 0.000 0.628 79 A CB -0.817 17.837 19.000 -0.576 0.000 0.814 79 A HN 0.381 nan 8.150 nan 0.000 0.444 80 V N -0.032 119.758 119.914 -0.206 0.000 2.358 80 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 80 V C 2.522 178.597 176.094 -0.032 0.000 1.047 80 V CA 1.722 63.990 62.300 -0.054 0.000 1.035 80 V CB -0.745 31.074 31.823 -0.006 0.000 0.658 80 V HN 0.557 nan 8.190 nan 0.000 0.452 81 L N 0.066 121.275 121.223 -0.024 0.000 2.083 81 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 81 L C 2.643 179.506 176.870 -0.012 0.000 1.083 81 L CA 1.694 56.547 54.840 0.022 0.000 0.752 81 L CB -0.552 41.543 42.059 0.060 0.000 0.899 81 L HN 0.314 nan 8.230 nan 0.000 0.433 82 K N 0.533 120.875 120.400 -0.097 0.000 2.032 82 K HA -0.224 4.095 4.320 -0.001 0.000 0.209 82 K C 2.027 178.640 176.600 0.023 0.000 1.048 82 K CA 1.673 57.936 56.287 -0.039 0.000 0.927 82 K CB -0.278 32.143 32.500 -0.131 0.000 0.712 82 K HN 0.302 nan 8.250 nan 0.000 0.441 83 Q N -0.017 119.789 119.800 0.011 0.000 2.135 83 Q HA -0.135 4.204 4.340 -0.001 0.000 0.204 83 Q C 1.961 178.064 176.000 0.172 0.000 0.981 83 Q CA 1.813 57.683 55.803 0.111 0.000 0.856 83 Q CB -0.246 28.527 28.738 0.059 0.000 0.902 83 Q HN 0.585 nan 8.270 nan 0.000 0.425 84 S N 0.251 116.008 115.700 0.096 0.000 2.500 84 S HA -0.144 4.326 4.470 -0.001 0.000 0.239 84 S C 1.418 176.059 174.600 0.069 0.000 0.989 84 S CA 0.936 59.188 58.200 0.086 0.000 0.951 84 S CB -0.063 63.169 63.200 0.053 0.000 0.759 84 S HN 0.341 nan 8.310 nan 0.000 0.523 85 E N 0.428 120.666 120.200 0.064 0.000 2.285 85 E HA -0.009 4.340 4.350 -0.001 0.000 0.194 85 E C 1.502 178.112 176.600 0.016 0.000 0.997 85 E CA 1.333 57.755 56.400 0.037 0.000 0.845 85 E CB 0.033 29.757 29.700 0.041 0.000 0.782 85 E HN 0.633 nan 8.360 nan 0.000 0.491 86 T N -1.084 113.483 114.554 0.022 0.000 3.056 86 T HA 0.048 4.398 4.350 -0.001 0.000 0.241 86 T C -0.098 174.458 174.700 -0.241 0.000 1.006 86 T CA 0.139 62.165 62.100 -0.123 0.000 1.115 86 T CB 0.098 68.847 68.868 -0.198 0.000 0.939 86 T HN 0.075 nan 8.240 nan 0.000 0.462 87 H N 2.552 121.635 119.070 0.022 0.000 2.741 87 H HA 0.329 4.884 4.556 -0.001 0.000 0.282 87 H C -0.505 174.835 175.328 0.020 0.000 1.122 87 H CA -0.820 55.242 56.048 0.024 0.000 1.293 87 H CB -0.099 29.685 29.762 0.036 0.000 1.415 87 H HN 0.141 nan 8.280 nan 0.000 0.472 88 D N 2.582 123.023 120.400 0.068 0.000 2.493 88 D HA 0.081 4.720 4.640 -0.001 0.000 0.240 88 D C 1.406 177.740 176.300 0.057 0.000 1.142 88 D CA 1.285 55.313 54.000 0.047 0.000 0.872 88 D CB 0.919 41.732 40.800 0.021 0.000 1.173 88 D HN 0.969 nan 8.370 nan 0.000 0.467 89 G N 2.599 111.425 108.800 0.043 0.000 2.166 89 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.260 89 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.260 89 G C 1.005 175.927 174.900 0.036 0.000 0.986 89 G CA 0.401 45.522 45.100 0.035 0.000 0.683 89 G HN 0.636 nan 8.290 nan 0.000 0.527 90 I N -0.196 120.406 120.570 0.054 0.000 2.454 90 I HA -0.032 4.138 4.170 -0.001 0.000 0.254 90 I C 2.509 178.615 176.117 -0.018 0.000 1.156 90 I CA 1.096 62.417 61.300 0.035 0.000 1.433 90 I CB -0.028 38.015 38.000 0.071 0.000 1.082 90 I HN 0.376 nan 8.210 nan 0.000 0.432 91 L N 0.012 121.237 121.223 0.003 0.000 2.275 91 L HA -0.177 4.162 4.340 -0.001 0.000 0.215 91 L C 1.624 178.488 176.870 -0.008 0.000 1.119 91 L CA 0.753 55.593 54.840 0.001 0.000 0.790 91 L CB -0.343 41.746 42.059 0.050 0.000 0.919 91 L HN 0.268 nan 8.230 nan 0.000 0.443 92 Q N -0.446 119.352 119.800 -0.003 0.000 2.222 92 Q HA 0.065 4.405 4.340 -0.001 0.000 0.206 92 Q C 0.237 176.227 176.000 -0.016 0.000 0.877 92 Q CA 0.068 55.870 55.803 -0.003 0.000 0.958 92 Q CB 0.220 28.964 28.738 0.010 0.000 1.075 92 Q HN 0.339 nan 8.270 nan 0.000 0.483 93 Q N 0.858 120.634 119.800 -0.040 0.000 2.288 93 Q HA 0.170 4.509 4.340 -0.001 0.000 0.254 93 Q C -0.724 175.241 176.000 -0.058 0.000 0.932 93 Q CA -0.126 55.651 55.803 -0.044 0.000 0.902 93 Q CB 0.709 29.412 28.738 -0.059 0.000 1.203 93 Q HN -0.016 nan 8.270 nan 0.000 0.415 94 K N 3.392 123.773 120.400 -0.032 0.000 2.087 94 K HA 0.500 4.820 4.320 -0.001 0.000 0.255 94 K C -0.573 176.008 176.600 -0.030 0.000 0.988 94 K CA -0.241 56.027 56.287 -0.032 0.000 0.915 94 K CB 1.184 33.678 32.500 -0.010 0.000 1.043 94 K HN 0.603 nan 8.250 nan 0.000 0.457 95 M N 1.508 121.086 119.600 -0.036 0.000 2.271 95 M HA 0.142 4.622 4.480 -0.001 0.000 0.285 95 M C -0.612 175.675 176.300 -0.022 0.000 1.059 95 M CA -0.860 54.424 55.300 -0.027 0.000 0.940 95 M CB 2.372 34.948 32.600 -0.040 0.000 1.636 95 M HN 0.723 nan 8.290 nan 0.000 0.460 96 T N 0.636 115.186 114.554 -0.007 0.000 2.918 96 T HA 0.507 4.856 4.350 -0.001 0.000 0.302 96 T C -0.073 174.625 174.700 -0.003 0.000 1.045 96 T CA -0.600 61.501 62.100 0.002 0.000 1.114 96 T CB 0.754 69.627 68.868 0.008 0.000 0.965 96 T HN 0.441 nan 8.240 nan 0.000 0.540 97 I N 2.727 123.301 120.570 0.007 0.000 2.328 97 I HA 0.363 4.532 4.170 -0.001 0.000 0.287 97 I C 0.451 176.575 176.117 0.012 0.000 1.012 97 I CA -0.677 60.625 61.300 0.004 0.000 1.195 97 I CB 0.863 38.873 38.000 0.017 0.000 1.350 97 I HN 0.724 nan 8.210 nan 0.000 0.464 98 K N 4.702 125.105 120.400 0.006 0.000 2.123 98 K HA 0.322 4.642 4.320 -0.001 0.000 0.259 98 K C 0.888 177.491 176.600 0.005 0.000 0.960 98 K CA -0.765 55.526 56.287 0.007 0.000 0.872 98 K CB 2.381 34.884 32.500 0.006 0.000 1.079 98 K HN 0.343 nan 8.250 nan 0.000 0.440 99 K N 1.553 121.956 120.400 0.005 0.000 2.160 99 K HA -0.185 4.135 4.320 -0.001 0.000 0.206 99 K C 1.469 178.072 176.600 0.005 0.000 1.047 99 K CA 1.650 57.939 56.287 0.003 0.000 0.930 99 K CB -0.044 32.458 32.500 0.003 0.000 0.720 99 K HN 0.712 nan 8.250 nan 0.000 0.450 100 A N 0.596 123.420 122.820 0.006 0.000 2.206 100 A HA -0.082 4.238 4.320 -0.001 0.000 0.211 100 A C 1.215 178.804 177.584 0.008 0.000 1.158 100 A CA 1.125 53.166 52.037 0.007 0.000 0.761 100 A CB -0.063 18.941 19.000 0.007 0.000 0.801 100 A HN 0.308 nan 8.150 nan 0.000 0.473 101 D N -0.149 120.254 120.400 0.005 0.000 2.240 101 D HA 0.083 4.723 4.640 -0.001 0.000 0.206 101 D C 0.834 177.137 176.300 0.006 0.000 0.963 101 D CA 0.126 54.129 54.000 0.004 0.000 0.863 101 D CB -0.133 40.666 40.800 -0.002 0.000 0.973 101 D HN 0.385 nan 8.370 nan 0.000 0.501 102 L N 1.162 122.387 121.223 0.003 0.000 2.558 102 L HA -0.061 4.278 4.340 -0.001 0.000 0.301 102 L C 1.515 178.398 176.870 0.022 0.000 1.267 102 L CA 0.440 55.283 54.840 0.005 0.000 0.854 102 L CB 0.091 42.151 42.059 0.001 0.000 1.103 102 L HN 0.143 nan 8.230 nan 0.000 0.522 103 T N -2.483 112.092 114.554 0.036 0.000 2.541 103 T HA 0.181 4.530 4.350 -0.001 0.000 0.222 103 T C 0.657 175.413 174.700 0.093 0.000 0.819 103 T CA -0.266 61.872 62.100 0.063 0.000 1.203 103 T CB 0.485 69.400 68.868 0.077 0.000 1.640 103 T HN 0.651 nan 8.240 nan 0.000 0.507 104 N N -0.001 118.781 118.700 0.136 0.000 2.314 104 N HA 0.058 4.797 4.740 -0.001 0.000 0.200 104 N C -0.366 175.346 175.510 0.336 0.000 1.135 104 N CA -0.372 52.786 53.050 0.181 0.000 0.835 104 N CB 0.382 38.957 38.487 0.147 0.000 0.989 104 N HN 0.782 nan 8.380 nan 0.000 0.478 105 W N 1.427 122.741 121.300 0.022 0.000 2.861 105 W HA 0.245 4.904 4.660 -0.001 0.000 0.302 105 W C -1.852 174.672 176.519 0.009 0.000 1.068 105 W CA -0.436 56.921 57.345 0.020 0.000 1.161 105 W CB 0.467 29.942 29.460 0.024 0.000 0.981 105 W HN -0.128 nan 8.180 nan 0.000 0.322 106 N N 6.254 124.740 118.700 -0.356 0.000 2.757 106 N HA 0.174 4.914 4.740 -0.001 0.000 0.296 106 N C -2.250 172.950 175.510 -0.518 0.000 1.874 106 N CA -1.038 51.800 53.050 -0.353 0.000 0.885 106 N CB 1.240 39.629 38.487 -0.165 0.000 1.242 106 N HN 0.115 nan 8.380 nan 0.000 0.488 107 P HA -0.117 nan 4.420 nan 0.000 0.215 107 P C 1.403 178.433 177.300 -0.451 0.000 1.153 107 P CA 0.891 63.557 63.100 -0.723 0.000 0.853 107 P CB 0.668 31.900 31.700 -0.779 0.000 0.788 108 V N -1.070 118.619 119.914 -0.374 0.000 2.627 108 V HA -0.092 4.027 4.120 -0.001 0.000 0.239 108 V C 2.439 178.468 176.094 -0.108 0.000 1.077 108 V CA 1.964 64.120 62.300 -0.241 0.000 1.103 108 V CB -1.889 29.777 31.823 -0.261 0.000 0.802 108 V HN 0.148 nan 8.190 nan 0.000 0.482 109 T N 0.630 115.089 114.554 -0.159 0.000 2.897 109 T HA -0.262 4.088 4.350 -0.001 0.000 0.271 109 T C 1.498 176.189 174.700 -0.014 0.000 1.084 109 T CA 1.781 63.820 62.100 -0.103 0.000 1.123 109 T CB -0.521 68.276 68.868 -0.118 0.000 0.865 109 T HN 0.804 nan 8.240 nan 0.000 0.496 110 E N 1.278 121.445 120.200 -0.054 0.000 2.482 110 E HA -0.036 4.313 4.350 -0.001 0.000 0.196 110 E C 1.769 178.364 176.600 -0.007 0.000 1.047 110 E CA 0.393 56.769 56.400 -0.040 0.000 0.869 110 E CB -0.173 29.473 29.700 -0.090 0.000 0.836 110 E HN 0.492 nan 8.360 nan 0.000 0.520 111 K N -0.323 120.107 120.400 0.051 0.000 2.379 111 K HA 0.041 4.360 4.320 -0.001 0.000 0.194 111 K C 0.109 176.679 176.600 -0.050 0.000 1.031 111 K CA 0.325 56.606 56.287 -0.009 0.000 1.037 111 K CB 0.300 32.775 32.500 -0.043 0.000 0.824 111 K HN 0.181 nan 8.250 nan 0.000 0.516 112 Y N 0.292 120.548 120.300 -0.073 0.000 2.612 112 Y HA 0.147 4.697 4.550 -0.001 0.000 0.250 112 Y C 0.197 176.069 175.900 -0.046 0.000 1.175 112 Y CA -0.963 57.103 58.100 -0.056 0.000 1.205 112 Y CB 0.335 38.761 38.460 -0.057 0.000 1.201 112 Y HN -0.315 nan 8.280 nan 0.000 0.532 113 V N 1.118 121.082 119.914 0.082 0.000 2.557 113 V HA 0.215 4.334 4.120 -0.001 0.000 0.301 113 V C 1.302 177.412 176.094 0.026 0.000 1.026 113 V CA 1.449 63.772 62.300 0.040 0.000 1.137 113 V CB 0.102 31.933 31.823 0.012 0.000 0.917 113 V HN 0.749 nan 8.190 nan 0.000 0.484 114 G N 3.528 112.344 108.800 0.026 0.000 2.157 114 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.239 114 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.239 114 G C -0.010 174.905 174.900 0.025 0.000 0.982 114 G CA 0.445 45.555 45.100 0.016 0.000 0.650 114 G HN 0.774 nan 8.290 nan 0.000 0.527 115 N N -1.305 117.427 118.700 0.054 0.000 3.439 115 N HA 0.750 5.490 4.740 -0.001 0.000 0.343 115 N C -0.256 175.307 175.510 0.088 0.000 1.597 115 N CA -0.059 53.036 53.050 0.075 0.000 0.733 115 N CB 1.464 40.011 38.487 0.100 0.000 1.973 115 N HN 0.335 nan 8.380 nan 0.000 0.646 116 T N -1.185 113.435 114.554 0.110 0.000 2.906 116 T HA 0.640 4.989 4.350 -0.001 0.000 0.295 116 T C -0.793 173.932 174.700 0.042 0.000 1.075 116 T CA -0.735 61.399 62.100 0.056 0.000 1.005 116 T CB 1.619 70.504 68.868 0.030 0.000 1.136 116 T HN 0.317 nan 8.240 nan 0.000 0.498 117 M N 2.272 121.830 119.600 -0.071 0.000 2.457 117 M HA 0.432 4.911 4.480 -0.001 0.000 0.300 117 M C 0.215 176.445 176.300 -0.117 0.000 1.141 117 M CA -0.837 54.358 55.300 -0.174 0.000 0.901 117 M CB 2.870 35.254 32.600 -0.361 0.000 1.687 117 M HN 1.019 nan 8.290 nan 0.000 0.449 118 T N -0.929 113.568 114.554 -0.096 0.000 2.788 118 T HA 0.388 4.738 4.350 -0.001 0.000 0.287 118 T C 1.067 175.703 174.700 -0.107 0.000 1.007 118 T CA -0.753 61.302 62.100 -0.075 0.000 1.005 118 T CB 0.776 69.623 68.868 -0.034 0.000 1.012 118 T HN 0.659 nan 8.240 nan 0.000 0.530 119 L N 0.673 121.827 121.223 -0.115 0.000 2.201 119 L HA 0.007 4.347 4.340 -0.001 0.000 0.212 119 L C 3.066 179.882 176.870 -0.090 0.000 1.105 119 L CA 1.320 56.071 54.840 -0.148 0.000 0.775 119 L CB -0.894 41.031 42.059 -0.224 0.000 0.913 119 L HN 0.950 nan 8.230 nan 0.000 0.440 120 A N 0.048 122.859 122.820 -0.015 0.000 1.897 120 A HA -0.177 4.143 4.320 -0.001 0.000 0.215 120 A C 2.143 179.724 177.584 -0.004 0.000 1.181 120 A CA 1.291 53.385 52.037 0.096 0.000 0.620 120 A CB -0.305 18.796 19.000 0.168 0.000 0.821 120 A HN 0.414 nan 8.150 nan 0.000 0.443 121 E N -0.109 120.062 120.200 -0.048 0.000 2.150 121 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 121 E C 1.880 178.365 176.600 -0.193 0.000 0.985 121 E CA 0.980 57.317 56.400 -0.105 0.000 0.814 121 E CB -0.249 29.371 29.700 -0.134 0.000 0.752 121 E HN 0.608 nan 8.360 nan 0.000 0.466 122 L N 0.508 121.611 121.223 -0.201 0.000 2.072 122 L HA -0.126 4.214 4.340 -0.001 0.000 0.205 122 L C 2.494 179.214 176.870 -0.251 0.000 1.079 122 L CA 0.714 55.428 54.840 -0.211 0.000 0.752 122 L CB -0.204 41.751 42.059 -0.174 0.000 0.906 122 L HN 0.043 nan 8.230 nan 0.000 0.436 123 S N 0.126 115.632 115.700 -0.323 0.000 2.356 123 S HA -0.181 4.288 4.470 -0.001 0.000 0.223 123 S C 2.209 176.334 174.600 -0.791 0.000 1.032 123 S CA 1.283 59.165 58.200 -0.530 0.000 1.005 123 S CB -0.330 62.475 63.200 -0.658 0.000 0.867 123 S HN 0.489 nan 8.310 nan 0.000 0.449 124 A N 1.564 123.881 122.820 -0.839 0.000 1.902 124 A HA 0.091 4.411 4.320 -0.001 0.000 0.217 124 A C 2.350 179.749 177.584 -0.309 0.000 1.181 124 A CA 1.755 53.336 52.037 -0.760 0.000 0.623 124 A CB -1.082 17.724 19.000 -0.323 0.000 0.818 124 A HN 0.516 nan 8.150 nan 0.000 0.443 125 A N -1.562 121.146 122.820 -0.187 0.000 1.902 125 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 125 A C 2.387 179.968 177.584 -0.005 0.000 1.181 125 A CA 2.358 54.374 52.037 -0.035 0.000 0.623 125 A CB -1.232 17.695 19.000 -0.121 0.000 0.818 125 A HN 0.464 nan 8.150 nan 0.000 0.443 126 T N -0.961 113.537 114.554 -0.094 0.000 2.951 126 T HA 0.040 4.389 4.350 -0.001 0.000 0.268 126 T C 1.695 176.375 174.700 -0.032 0.000 1.073 126 T CA 1.291 63.368 62.100 -0.038 0.000 1.134 126 T CB -0.359 68.472 68.868 -0.061 0.000 0.884 126 T HN 0.348 nan 8.240 nan 0.000 0.479 127 L N -0.114 121.036 121.223 -0.122 0.000 2.168 127 L HA 0.141 4.480 4.340 -0.001 0.000 0.203 127 L C 2.585 179.416 176.870 -0.065 0.000 1.078 127 L CA 0.967 55.749 54.840 -0.096 0.000 0.780 127 L CB -0.207 41.746 42.059 -0.177 0.000 0.939 127 L HN 0.225 nan 8.230 nan 0.000 0.451 128 Q N -1.709 118.028 119.800 -0.106 0.000 2.360 128 Q HA 0.025 4.365 4.340 -0.001 0.000 0.202 128 Q C 0.207 175.949 176.000 -0.430 0.000 0.915 128 Q CA 0.472 56.141 55.803 -0.223 0.000 0.943 128 Q CB 0.615 29.201 28.738 -0.254 0.000 1.064 128 Q HN 0.469 nan 8.270 nan 0.000 0.511 129 Y N -1.666 118.657 120.300 0.038 0.000 2.729 129 Y HA 0.177 4.726 4.550 -0.001 0.000 0.266 129 Y C 0.555 176.593 175.900 0.229 0.000 1.064 129 Y CA -0.271 57.895 58.100 0.110 0.000 1.251 129 Y CB 1.112 39.593 38.460 0.035 0.000 1.379 129 Y HN -0.098 nan 8.280 nan 0.000 0.569 130 S N 1.807 117.653 115.700 0.244 0.000 3.581 130 S HA -0.231 4.238 4.470 -0.001 0.000 0.354 130 S C -0.117 174.702 174.600 0.365 0.000 1.059 130 S CA 0.712 59.050 58.200 0.231 0.000 1.060 130 S CB -1.219 62.081 63.200 0.167 0.000 0.908 130 S HN 0.536 nan 8.310 nan 0.000 0.475 131 D N 0.843 121.383 120.400 0.234 0.000 2.434 131 D HA 0.112 4.752 4.640 -0.001 0.000 0.252 131 D C 1.269 177.647 176.300 0.130 0.000 1.185 131 D CA -0.063 54.006 54.000 0.115 0.000 0.886 131 D CB 0.405 41.179 40.800 -0.045 0.000 1.148 131 D HN 0.423 nan 8.370 nan 0.000 0.483 132 N N 2.111 120.931 118.700 0.199 0.000 2.216 132 N HA -0.103 4.637 4.740 -0.001 0.000 0.183 132 N C 1.527 177.076 175.510 0.065 0.000 1.017 132 N CA 0.960 54.097 53.050 0.145 0.000 0.861 132 N CB -0.090 38.512 38.487 0.192 0.000 0.986 132 N HN 0.426 nan 8.380 nan 0.000 0.428 133 T N 0.734 115.306 114.554 0.029 0.000 2.821 133 T HA 0.009 4.358 4.350 -0.001 0.000 0.267 133 T C 1.953 176.639 174.700 -0.024 0.000 1.046 133 T CA 1.157 63.256 62.100 -0.002 0.000 1.139 133 T CB -0.271 68.581 68.868 -0.027 0.000 0.871 133 T HN 0.294 nan 8.240 nan 0.000 0.454 134 A N 1.841 124.634 122.820 -0.046 0.000 1.883 134 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 134 A C 2.258 179.816 177.584 -0.044 0.000 1.186 134 A CA 2.074 54.068 52.037 -0.072 0.000 0.624 134 A CB -0.743 18.198 19.000 -0.099 0.000 0.822 134 A HN 0.445 nan 8.150 nan 0.000 0.444 135 M N 0.683 120.275 119.600 -0.013 0.000 2.082 135 M HA -0.177 4.302 4.480 -0.001 0.000 0.258 135 M C 1.372 177.681 176.300 0.014 0.000 1.069 135 M CA 2.286 57.590 55.300 0.007 0.000 1.102 135 M CB -0.930 31.692 32.600 0.036 0.000 1.336 135 M HN 0.370 nan 8.290 nan 0.000 0.404 136 N N 0.177 118.887 118.700 0.018 0.000 2.223 136 N HA -0.121 4.619 4.740 -0.001 0.000 0.185 136 N C 1.571 177.090 175.510 0.015 0.000 1.016 136 N CA 0.996 54.059 53.050 0.021 0.000 0.863 136 N CB -0.319 38.181 38.487 0.022 0.000 0.983 136 N HN 0.360 nan 8.380 nan 0.000 0.429 137 K N 0.850 121.249 120.400 -0.001 0.000 2.097 137 K HA 0.042 4.361 4.320 -0.001 0.000 0.205 137 K C 2.041 178.651 176.600 0.016 0.000 1.050 137 K CA 0.428 56.712 56.287 -0.004 0.000 0.938 137 K CB -0.424 32.054 32.500 -0.037 0.000 0.718 137 K HN 0.268 nan 8.250 nan 0.000 0.442 138 L N 0.529 121.755 121.223 0.006 0.000 2.093 138 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 138 L C 2.367 179.277 176.870 0.067 0.000 1.085 138 L CA 0.808 55.666 54.840 0.030 0.000 0.755 138 L CB -0.439 41.617 42.059 -0.004 0.000 0.904 138 L HN 0.100 nan 8.230 nan 0.000 0.435 139 L N -0.386 120.865 121.223 0.047 0.000 2.131 139 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 139 L C 2.884 179.776 176.870 0.037 0.000 1.092 139 L CA 0.998 55.865 54.840 0.045 0.000 0.759 139 L CB -0.718 41.366 42.059 0.043 0.000 0.903 139 L HN 0.242 nan 8.230 nan 0.000 0.435 140 A N -0.156 122.689 122.820 0.042 0.000 1.858 140 A HA -0.304 4.015 4.320 -0.001 0.000 0.216 140 A C 2.132 179.739 177.584 0.038 0.000 1.190 140 A CA 1.991 54.049 52.037 0.034 0.000 0.617 140 A CB -0.884 18.137 19.000 0.034 0.000 0.827 140 A HN 0.524 nan 8.150 nan 0.000 0.443 141 H N 0.046 119.102 119.070 -0.025 0.000 2.319 141 H HA -0.066 4.489 4.556 -0.001 0.000 0.299 141 H C 1.682 176.987 175.328 -0.038 0.000 1.092 141 H CA 2.139 58.166 56.048 -0.035 0.000 1.302 141 H CB -0.354 29.382 29.762 -0.043 0.000 1.373 141 H HN 0.341 nan 8.280 nan 0.000 0.497 142 L N -1.105 120.057 121.223 -0.103 0.000 2.201 142 L HA 0.011 4.350 4.340 -0.001 0.000 0.212 142 L C 1.812 178.608 176.870 -0.124 0.000 1.105 142 L CA 0.967 55.715 54.840 -0.153 0.000 0.775 142 L CB -0.222 41.823 42.059 -0.024 0.000 0.913 142 L HN 0.760 nan 8.230 nan 0.000 0.440 143 G N -0.796 107.959 108.800 -0.075 0.000 2.138 143 G HA2 0.052 4.012 3.960 -0.001 0.000 0.193 143 G HA3 0.052 4.012 3.960 -0.001 0.000 0.193 143 G C 0.435 175.328 174.900 -0.010 0.000 0.998 143 G CA -0.202 44.869 45.100 -0.048 0.000 0.668 143 G HN 0.859 nan 8.290 nan 0.000 0.516 144 G N -1.530 107.275 108.800 0.008 0.000 2.484 144 G HA2 0.355 4.314 3.960 -0.001 0.000 0.685 144 G HA3 0.355 4.314 3.960 -0.001 0.000 0.685 144 G C -1.221 173.708 174.900 0.048 0.000 1.294 144 G CA 0.103 45.219 45.100 0.026 0.000 0.879 144 G HN 0.359 nan 8.290 nan 0.000 0.646 145 P HA -0.078 nan 4.420 nan 0.000 0.216 145 P C 2.133 179.501 177.300 0.113 0.000 1.150 145 P CA 2.295 65.450 63.100 0.091 0.000 0.843 145 P CB -0.015 31.725 31.700 0.067 0.000 0.787 146 G N -0.271 108.578 108.800 0.081 0.000 2.469 146 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.220 146 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.220 146 G C 1.502 176.461 174.900 0.098 0.000 1.136 146 G CA 0.814 45.964 45.100 0.084 0.000 0.759 146 G HN 0.256 nan 8.290 nan 0.000 0.562 147 N N 0.033 118.782 118.700 0.082 0.000 2.459 147 N HA -0.028 4.711 4.740 -0.001 0.000 0.181 147 N C 2.159 177.744 175.510 0.124 0.000 1.046 147 N CA 0.520 53.618 53.050 0.080 0.000 0.904 147 N CB 0.097 38.604 38.487 0.035 0.000 0.964 147 N HN 0.240 nan 8.380 nan 0.000 0.444 148 V N 0.485 120.493 119.914 0.157 0.000 2.488 148 V HA -0.107 4.012 4.120 -0.001 0.000 0.246 148 V C 2.070 178.305 176.094 0.234 0.000 1.046 148 V CA 1.455 63.878 62.300 0.206 0.000 1.053 148 V CB -0.711 31.263 31.823 0.252 0.000 0.679 148 V HN 0.267 nan 8.190 nan 0.000 0.458 149 T N 0.726 115.457 114.554 0.296 0.000 2.746 149 T HA -0.176 4.174 4.350 -0.001 0.000 0.267 149 T C 2.090 176.882 174.700 0.154 0.000 1.039 149 T CA 1.670 63.959 62.100 0.316 0.000 1.142 149 T CB -0.412 68.616 68.868 0.265 0.000 0.866 149 T HN 0.549 nan 8.240 nan 0.000 0.444 150 A N 1.259 124.160 122.820 0.135 0.000 1.883 150 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 150 A C 2.012 179.653 177.584 0.096 0.000 1.186 150 A CA 1.505 53.601 52.037 0.099 0.000 0.624 150 A CB -1.025 18.034 19.000 0.097 0.000 0.822 150 A HN 0.473 nan 8.150 nan 0.000 0.444 151 F N 1.194 121.131 119.950 -0.021 0.000 2.126 151 F HA -0.119 4.407 4.527 -0.001 0.000 0.299 151 F C 2.486 178.226 175.800 -0.100 0.000 1.096 151 F CA 1.107 59.076 58.000 -0.051 0.000 1.255 151 F CB -0.642 38.324 39.000 -0.057 0.000 0.997 151 F HN 0.245 nan 8.300 nan 0.000 0.479 152 A N 0.801 123.434 122.820 -0.311 0.000 1.933 152 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 152 A C 2.347 179.759 177.584 -0.286 0.000 1.175 152 A CA 1.412 53.167 52.037 -0.469 0.000 0.628 152 A CB -0.594 18.069 19.000 -0.562 0.000 0.814 152 A HN 0.329 nan 8.150 nan 0.000 0.444 153 R N 0.521 120.937 120.500 -0.139 0.000 2.081 153 R HA -0.109 4.231 4.340 -0.001 0.000 0.235 153 R C 2.502 178.733 176.300 -0.115 0.000 1.131 153 R CA 1.702 57.756 56.100 -0.076 0.000 0.960 153 R CB -1.238 29.056 30.300 -0.011 0.000 0.856 153 R HN 0.731 nan 8.270 nan 0.000 0.436 154 S N 1.005 116.615 115.700 -0.150 0.000 2.500 154 S HA -0.073 4.397 4.470 -0.001 0.000 0.239 154 S C 1.768 176.248 174.600 -0.200 0.000 0.989 154 S CA 0.984 59.103 58.200 -0.135 0.000 0.951 154 S CB -0.519 62.638 63.200 -0.071 0.000 0.759 154 S HN 0.541 nan 8.310 nan 0.000 0.523 155 I N -3.678 116.710 120.570 -0.303 0.000 3.927 155 I HA 0.645 4.815 4.170 -0.001 0.000 0.332 155 I C 1.128 177.145 176.117 -0.167 0.000 1.485 155 I CA -0.062 61.080 61.300 -0.262 0.000 1.131 155 I CB -0.061 37.706 38.000 -0.389 0.000 1.092 155 I HN 0.282 nan 8.210 nan 0.000 0.410 156 G N 1.378 110.101 108.800 -0.128 0.000 2.157 156 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.239 156 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.239 156 G C -0.304 174.560 174.900 -0.060 0.000 0.982 156 G CA 0.200 45.254 45.100 -0.077 0.000 0.650 156 G HN 0.536 nan 8.290 nan 0.000 0.527 157 D N 1.290 121.643 120.400 -0.077 0.000 2.412 157 D HA 0.515 5.154 4.640 -0.001 0.000 0.224 157 D C 1.548 177.861 176.300 0.021 0.000 1.093 157 D CA 0.437 54.421 54.000 -0.026 0.000 0.850 157 D CB 0.773 41.544 40.800 -0.048 0.000 1.046 157 D HN 0.240 nan 8.370 nan 0.000 0.507 158 T N -0.345 114.231 114.554 0.038 0.000 3.186 158 T HA 0.119 4.468 4.350 -0.001 0.000 0.257 158 T C 1.110 175.855 174.700 0.076 0.000 1.029 158 T CA -0.121 62.010 62.100 0.051 0.000 0.916 158 T CB 0.324 69.210 68.868 0.030 0.000 1.041 158 T HN 0.171 nan 8.240 nan 0.000 0.562 159 T N 0.712 115.331 114.554 0.108 0.000 3.056 159 T HA 0.299 4.648 4.350 -0.001 0.000 0.241 159 T C 0.185 174.980 174.700 0.158 0.000 1.006 159 T CA -0.488 61.680 62.100 0.114 0.000 1.115 159 T CB -0.226 68.709 68.868 0.112 0.000 0.939 159 T HN 0.454 nan 8.240 nan 0.000 0.462 160 F N 4.880 124.855 119.950 0.041 0.000 2.628 160 F HA 0.263 4.790 4.527 -0.001 0.000 0.362 160 F C 0.542 176.367 175.800 0.042 0.000 1.148 160 F CA -0.423 57.608 58.000 0.051 0.000 1.352 160 F CB 0.362 39.393 39.000 0.051 0.000 1.081 160 F HN 0.096 nan 8.300 nan 0.000 0.605 161 R N 5.658 125.917 120.500 -0.401 0.000 2.560 161 R HA 0.575 4.915 4.340 -0.001 0.000 0.267 161 R C -2.554 173.507 176.300 -0.398 0.000 1.150 161 R CA -1.102 54.891 56.100 -0.178 0.000 0.997 161 R CB 0.741 31.003 30.300 -0.064 0.000 1.250 161 R HN 0.635 nan 8.270 nan 0.000 0.433 162 L N 2.561 123.698 121.223 -0.142 0.000 2.305 162 L HA 0.485 4.824 4.340 -0.001 0.000 0.284 162 L C -0.712 176.154 176.870 -0.007 0.000 1.013 162 L CA 0.152 54.937 54.840 -0.092 0.000 0.819 162 L CB 1.893 44.009 42.059 0.094 0.000 1.227 162 L HN 0.829 nan 8.230 nan 0.000 0.417 163 D N 2.571 122.954 120.400 -0.028 0.000 2.454 163 D HA 0.244 4.884 4.640 -0.001 0.000 0.219 163 D C -0.061 176.242 176.300 0.004 0.000 1.081 163 D CA 0.215 54.211 54.000 -0.007 0.000 0.867 163 D CB 0.524 41.312 40.800 -0.021 0.000 1.054 163 D HN 0.383 nan 8.370 nan 0.000 0.500 164 R N 0.035 120.537 120.500 0.003 0.000 2.855 164 R HA 0.559 4.899 4.340 -0.001 0.000 0.266 164 R C -0.826 175.488 176.300 0.022 0.000 1.034 164 R CA -1.020 55.088 56.100 0.012 0.000 0.944 164 R CB 1.409 31.714 30.300 0.007 0.000 1.219 164 R HN -0.135 nan 8.270 nan 0.000 0.474 165 K N -0.025 120.391 120.400 0.026 0.000 2.416 165 K HA 0.342 4.662 4.320 -0.001 0.000 0.244 165 K C -0.386 176.235 176.600 0.035 0.000 1.044 165 K CA -0.818 55.488 56.287 0.033 0.000 0.972 165 K CB 0.407 32.926 32.500 0.032 0.000 1.286 165 K HN 0.159 nan 8.250 nan 0.000 0.500 166 E N 1.192 121.417 120.200 0.042 0.000 2.354 166 E HA 0.081 4.431 4.350 -0.001 0.000 0.269 166 E C -1.746 174.883 176.600 0.049 0.000 1.036 166 E CA -1.745 54.685 56.400 0.050 0.000 0.876 166 E CB 0.685 30.423 29.700 0.064 0.000 1.009 166 E HN 0.512 nan 8.360 nan 0.000 0.416 167 P HA 0.137 nan 4.420 nan 0.000 0.268 167 P C 0.253 177.582 177.300 0.047 0.000 1.329 167 P CA 0.160 63.295 63.100 0.058 0.000 0.899 167 P CB 0.645 32.387 31.700 0.070 0.000 1.378 168 E N 1.122 121.345 120.200 0.039 0.000 2.160 168 E HA -0.164 4.186 4.350 -0.001 0.000 0.195 168 E C 1.784 178.400 176.600 0.027 0.000 0.991 168 E CA 1.170 57.589 56.400 0.032 0.000 0.810 168 E CB -1.205 28.510 29.700 0.025 0.000 0.742 168 E HN 0.305 nan 8.360 nan 0.000 0.466 169 L N -1.049 120.188 121.223 0.023 0.000 2.549 169 L HA -0.029 4.311 4.340 -0.001 0.000 0.230 169 L C 0.641 177.517 176.870 0.011 0.000 1.162 169 L CA 1.511 56.357 54.840 0.009 0.000 0.834 169 L CB -0.561 41.502 42.059 0.006 0.000 0.947 169 L HN -0.059 nan 8.230 nan 0.000 0.452 170 N N -0.561 118.158 118.700 0.033 0.000 2.270 170 N HA -0.023 4.716 4.740 -0.001 0.000 0.198 170 N C 1.508 177.064 175.510 0.077 0.000 1.117 170 N CA 0.602 53.682 53.050 0.050 0.000 0.845 170 N CB 0.057 38.582 38.487 0.064 0.000 0.980 170 N HN 0.587 nan 8.380 nan 0.000 0.486 171 T N -1.398 113.196 114.554 0.066 0.000 2.737 171 T HA -0.174 4.175 4.350 -0.001 0.000 0.269 171 T C 1.479 176.270 174.700 0.153 0.000 1.040 171 T CA 0.868 63.029 62.100 0.101 0.000 1.142 171 T CB -0.496 68.414 68.868 0.069 0.000 0.861 171 T HN 0.217 nan 8.240 nan 0.000 0.456 172 A N 0.958 123.815 122.820 0.061 0.000 2.704 172 A HA -0.129 4.191 4.320 -0.001 0.000 0.299 172 A C 0.388 177.859 177.584 -0.187 0.000 1.507 172 A CA 0.722 52.757 52.037 -0.003 0.000 0.776 172 A CB -2.673 16.377 19.000 0.084 0.000 1.027 172 A HN 0.784 nan 8.150 nan 0.000 0.475 173 I N 0.261 120.705 120.570 -0.210 0.000 2.556 173 I HA 0.182 4.351 4.170 -0.001 0.000 0.284 173 I C -1.713 174.129 176.117 -0.459 0.000 1.114 173 I CA -1.780 59.263 61.300 -0.429 0.000 1.418 173 I CB 0.426 38.328 38.000 -0.162 0.000 1.394 173 I HN 0.140 nan 8.210 nan 0.000 0.552 174 P HA 0.062 nan 4.420 nan 0.000 0.264 174 P C 0.822 177.970 177.300 -0.253 0.000 1.193 174 P CA 0.592 63.453 63.100 -0.399 0.000 0.763 174 P CB 0.701 32.175 31.700 -0.377 0.000 0.810 175 G N 1.975 110.646 108.800 -0.214 0.000 2.253 175 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.251 175 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.251 175 G C 0.213 175.033 174.900 -0.134 0.000 0.998 175 G CA 0.023 45.029 45.100 -0.156 0.000 0.621 175 G HN 0.631 nan 8.290 nan 0.000 0.524 176 D N 0.959 121.272 120.400 -0.146 0.000 2.351 176 D HA 0.431 5.070 4.640 -0.001 0.000 0.251 176 D C 1.266 177.500 176.300 -0.111 0.000 1.137 176 D CA -0.141 53.791 54.000 -0.114 0.000 0.879 176 D CB 0.644 41.377 40.800 -0.112 0.000 1.181 176 D HN 0.489 nan 8.370 nan 0.000 0.448 177 E N 2.160 122.308 120.200 -0.087 0.000 2.472 177 E HA 0.062 4.412 4.350 -0.001 0.000 0.196 177 E C 0.225 176.777 176.600 -0.081 0.000 1.033 177 E CA -0.166 56.185 56.400 -0.082 0.000 0.886 177 E CB 0.533 30.195 29.700 -0.063 0.000 0.944 177 E HN 0.265 nan 8.360 nan 0.000 0.492 178 R N 2.158 122.613 120.500 -0.075 0.000 2.570 178 R HA -0.034 4.305 4.340 -0.001 0.000 0.277 178 R C -0.219 176.023 176.300 -0.096 0.000 1.039 178 R CA 0.356 56.413 56.100 -0.073 0.000 1.065 178 R CB 0.115 30.383 30.300 -0.053 0.000 0.964 178 R HN 0.107 nan 8.270 nan 0.000 0.428 179 D N 0.670 120.996 120.400 -0.124 0.000 2.689 179 D HA -0.168 4.471 4.640 -0.001 0.000 0.237 179 D C -0.062 176.120 176.300 -0.196 0.000 1.148 179 D CA 1.738 55.633 54.000 -0.174 0.000 0.656 179 D CB -0.891 39.842 40.800 -0.112 0.000 1.050 179 D HN 0.749 nan 8.370 nan 0.000 0.426 180 T N -3.919 110.516 114.554 -0.199 0.000 2.888 180 T HA 0.775 5.124 4.350 -0.001 0.000 0.288 180 T C -0.045 174.580 174.700 -0.125 0.000 1.063 180 T CA -0.367 61.646 62.100 -0.145 0.000 1.010 180 T CB 3.685 72.498 68.868 -0.092 0.000 1.214 180 T HN 0.076 nan 8.240 nan 0.000 0.533 181 T N -0.368 114.194 114.554 0.014 0.000 2.693 181 T HA 0.621 4.971 4.350 -0.001 0.000 0.304 181 T C -1.361 173.497 174.700 0.263 0.000 1.471 181 T CA -0.199 61.977 62.100 0.126 0.000 0.993 181 T CB 1.066 70.049 68.868 0.192 0.000 1.554 181 T HN 1.333 nan 8.240 nan 0.000 0.496 182 S N 1.153 117.008 115.700 0.259 0.000 2.593 182 S HA 0.628 5.098 4.470 -0.001 0.000 0.297 182 S C -2.177 172.564 174.600 0.235 0.000 1.112 182 S CA -1.224 57.149 58.200 0.289 0.000 1.043 182 S CB 1.522 64.834 63.200 0.186 0.000 1.054 182 S HN 0.484 nan 8.310 nan 0.000 0.516 183 P HA -0.112 nan 4.420 nan 0.000 0.214 183 P C 1.691 178.955 177.300 -0.061 0.000 1.163 183 P CA 0.553 63.592 63.100 -0.101 0.000 0.883 183 P CB -0.019 31.607 31.700 -0.124 0.000 0.788 184 L N -0.458 120.767 121.223 0.004 0.000 2.079 184 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 184 L C 2.169 179.047 176.870 0.012 0.000 1.081 184 L CA 2.110 56.951 54.840 0.001 0.000 0.752 184 L CB -1.561 40.510 42.059 0.019 0.000 0.896 184 L HN -0.120 nan 8.230 nan 0.000 0.433 185 A N -1.104 121.746 122.820 0.050 0.000 1.930 185 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 185 A C 2.284 179.909 177.584 0.068 0.000 1.175 185 A CA 1.943 54.019 52.037 0.065 0.000 0.627 185 A CB -0.614 18.449 19.000 0.105 0.000 0.815 185 A HN 0.516 nan 8.150 nan 0.000 0.443 186 M N -0.040 119.609 119.600 0.082 0.000 2.319 186 M HA 0.139 4.618 4.480 -0.001 0.000 0.265 186 M C 2.025 178.324 176.300 -0.001 0.000 1.068 186 M CA 1.326 56.675 55.300 0.081 0.000 1.118 186 M CB -0.506 32.161 32.600 0.112 0.000 1.395 186 M HN 0.354 nan 8.290 nan 0.000 0.435 187 A N -0.005 122.788 122.820 -0.045 0.000 1.898 187 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 187 A C 2.165 179.721 177.584 -0.047 0.000 1.181 187 A CA 1.762 53.759 52.037 -0.066 0.000 0.620 187 A CB -0.558 18.394 19.000 -0.081 0.000 0.819 187 A HN 0.551 nan 8.150 nan 0.000 0.442 188 K N -0.070 120.311 120.400 -0.032 0.000 2.057 188 K HA -0.083 4.236 4.320 -0.001 0.000 0.207 188 K C 2.340 178.918 176.600 -0.037 0.000 1.049 188 K CA 1.569 57.837 56.287 -0.033 0.000 0.931 188 K CB -0.221 32.265 32.500 -0.023 0.000 0.714 188 K HN 0.403 nan 8.250 nan 0.000 0.440 189 S N 1.281 116.962 115.700 -0.031 0.000 2.382 189 S HA -0.111 4.358 4.470 -0.001 0.000 0.228 189 S C 1.786 176.367 174.600 -0.031 0.000 1.027 189 S CA 0.843 59.013 58.200 -0.050 0.000 0.991 189 S CB -0.152 63.012 63.200 -0.060 0.000 0.823 189 S HN 0.160 nan 8.310 nan 0.000 0.469 190 L N 1.923 123.136 121.223 -0.016 0.000 2.141 190 L HA 0.073 4.413 4.340 -0.001 0.000 0.209 190 L C 2.274 179.131 176.870 -0.021 0.000 1.094 190 L CA 1.477 56.314 54.840 -0.005 0.000 0.763 190 L CB -0.436 41.615 42.059 -0.013 0.000 0.908 190 L HN 0.148 nan 8.230 nan 0.000 0.437 191 R N -0.280 120.195 120.500 -0.041 0.000 2.062 191 R HA -0.175 4.164 4.340 -0.001 0.000 0.231 191 R C 2.248 178.531 176.300 -0.029 0.000 1.136 191 R CA 1.787 57.856 56.100 -0.051 0.000 0.948 191 R CB -0.159 30.105 30.300 -0.060 0.000 0.845 191 R HN 0.299 nan 8.270 nan 0.000 0.430 192 K N 0.335 120.717 120.400 -0.029 0.000 2.152 192 K HA -0.128 4.191 4.320 -0.001 0.000 0.206 192 K C 2.117 178.718 176.600 0.001 0.000 1.048 192 K CA 1.395 57.668 56.287 -0.022 0.000 0.933 192 K CB -0.111 32.363 32.500 -0.044 0.000 0.721 192 K HN 0.253 nan 8.250 nan 0.000 0.447 193 L N 0.390 121.621 121.223 0.013 0.000 2.109 193 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 193 L C 2.484 179.395 176.870 0.068 0.000 1.086 193 L CA 1.413 56.288 54.840 0.058 0.000 0.760 193 L CB -0.492 41.617 42.059 0.084 0.000 0.910 193 L HN 0.363 nan 8.230 nan 0.000 0.437 194 T N -4.326 110.261 114.554 0.056 0.000 3.015 194 T HA 0.189 4.538 4.350 -0.001 0.000 0.250 194 T C 1.498 176.251 174.700 0.088 0.000 1.057 194 T CA 0.085 62.235 62.100 0.082 0.000 1.066 194 T CB 0.261 69.184 68.868 0.092 0.000 0.959 194 T HN 0.167 nan 8.240 nan 0.000 0.488 195 L N -0.189 121.062 121.223 0.046 0.000 2.766 195 L HA 0.493 4.833 4.340 -0.001 0.000 0.241 195 L C 1.831 178.717 176.870 0.027 0.000 1.080 195 L CA -0.030 54.838 54.840 0.046 0.000 0.909 195 L CB -0.086 41.976 42.059 0.006 0.000 1.277 195 L HN 0.366 nan 8.230 nan 0.000 0.510 196 G N -0.545 108.262 108.800 0.013 0.000 2.531 196 G HA2 0.084 4.044 3.960 -0.001 0.000 0.253 196 G HA3 0.084 4.044 3.960 -0.001 0.000 0.253 196 G C -0.264 174.644 174.900 0.013 0.000 1.439 196 G CA -0.146 44.958 45.100 0.006 0.000 1.056 196 G HN 0.042 nan 8.290 nan 0.000 0.555 197 D N 0.060 120.464 120.400 0.007 0.000 2.463 197 D HA 0.268 4.908 4.640 -0.001 0.000 0.224 197 D C 1.831 178.142 176.300 0.017 0.000 1.174 197 D CA 0.241 54.248 54.000 0.013 0.000 0.829 197 D CB 0.781 41.585 40.800 0.007 0.000 0.993 197 D HN 0.294 nan 8.370 nan 0.000 0.497 198 A N 0.128 122.958 122.820 0.017 0.000 2.015 198 A HA 0.038 4.358 4.320 -0.001 0.000 0.219 198 A C 1.064 178.700 177.584 0.086 0.000 1.163 198 A CA 0.789 52.839 52.037 0.023 0.000 0.646 198 A CB 0.111 19.105 19.000 -0.010 0.000 0.806 198 A HN 0.209 nan 8.150 nan 0.000 0.448 199 L N -1.916 119.357 121.223 0.083 0.000 2.323 199 L HA 0.680 5.019 4.340 -0.001 0.000 0.265 199 L C 0.304 177.206 176.870 0.052 0.000 1.012 199 L CA -1.002 53.893 54.840 0.090 0.000 0.820 199 L CB 1.895 44.013 42.059 0.099 0.000 1.334 199 L HN 0.143 nan 8.230 nan 0.000 0.427 200 A N 0.372 123.217 122.820 0.042 0.000 2.304 200 A HA 0.525 4.845 4.320 -0.001 0.000 0.271 200 A C 1.175 178.764 177.584 0.008 0.000 1.091 200 A CA 0.302 52.352 52.037 0.021 0.000 0.812 200 A CB 0.559 19.569 19.000 0.017 0.000 1.056 200 A HN 0.942 nan 8.150 nan 0.000 0.489 201 G N 1.138 109.938 108.800 -0.000 0.000 2.681 201 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.220 201 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.220 201 G C -0.281 174.601 174.900 -0.029 0.000 1.210 201 G CA 1.623 46.716 45.100 -0.012 0.000 0.783 201 G HN 0.645 nan 8.290 nan 0.000 0.609 202 P HA -0.094 nan 4.420 nan 0.000 0.217 202 P C 1.531 178.782 177.300 -0.082 0.000 1.150 202 P CA 1.482 64.547 63.100 -0.059 0.000 0.832 202 P CB -0.031 31.640 31.700 -0.048 0.000 0.787 203 Q N -0.363 119.405 119.800 -0.052 0.000 2.123 203 Q HA -0.068 4.272 4.340 -0.001 0.000 0.199 203 Q C 2.469 178.436 176.000 -0.055 0.000 0.966 203 Q CA 1.305 57.075 55.803 -0.053 0.000 0.845 203 Q CB -0.812 27.925 28.738 -0.002 0.000 0.907 203 Q HN 0.209 nan 8.270 nan 0.000 0.439 204 R N -0.087 120.398 120.500 -0.024 0.000 2.092 204 R HA -0.055 4.285 4.340 -0.001 0.000 0.231 204 R C 1.962 178.240 176.300 -0.036 0.000 1.119 204 R CA 1.211 57.310 56.100 -0.003 0.000 0.970 204 R CB -0.233 30.077 30.300 0.017 0.000 0.864 204 R HN 0.272 nan 8.270 nan 0.000 0.440 205 A N 0.496 123.272 122.820 -0.074 0.000 1.902 205 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 205 A C 2.061 179.532 177.584 -0.189 0.000 1.181 205 A CA 1.550 53.523 52.037 -0.107 0.000 0.623 205 A CB -0.561 18.374 19.000 -0.109 0.000 0.818 205 A HN 0.441 nan 8.150 nan 0.000 0.443 206 Q N -0.599 119.028 119.800 -0.288 0.000 2.084 206 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 206 Q C 1.828 177.455 176.000 -0.621 0.000 0.978 206 Q CA 1.745 57.195 55.803 -0.589 0.000 0.844 206 Q CB -0.493 27.796 28.738 -0.749 0.000 0.898 206 Q HN 0.506 nan 8.270 nan 0.000 0.426 207 L N -0.670 120.400 121.223 -0.255 0.000 2.056 207 L HA -0.074 4.265 4.340 -0.001 0.000 0.207 207 L C 2.034 178.961 176.870 0.096 0.000 1.078 207 L CA 1.441 56.310 54.840 0.049 0.000 0.749 207 L CB -0.632 41.498 42.059 0.118 0.000 0.901 207 L HN 0.156 nan 8.230 nan 0.000 0.433 208 V N -0.233 119.704 119.914 0.037 0.000 2.358 208 V HA -0.288 3.831 4.120 -0.001 0.000 0.246 208 V C 2.307 178.435 176.094 0.056 0.000 1.047 208 V CA 1.966 64.323 62.300 0.095 0.000 1.035 208 V CB -0.710 31.161 31.823 0.080 0.000 0.658 208 V HN 0.528 nan 8.190 nan 0.000 0.452 209 D N -1.136 119.234 120.400 -0.051 0.000 2.117 209 D HA -0.205 4.434 4.640 -0.001 0.000 0.197 209 D C 1.979 178.321 176.300 0.069 0.000 0.987 209 D CA 1.356 55.319 54.000 -0.061 0.000 0.829 209 D CB -0.090 40.602 40.800 -0.181 0.000 0.961 209 D HN 0.451 nan 8.370 nan 0.000 0.460 210 W N 0.610 121.923 121.300 0.021 0.000 2.379 210 W HA -0.002 4.658 4.660 -0.000 0.000 0.307 210 W C 2.238 178.770 176.519 0.021 0.000 1.200 210 W CA 0.372 57.728 57.345 0.018 0.000 1.297 210 W CB -1.145 28.328 29.460 0.022 0.000 1.140 210 W HN 0.125 nan 8.180 nan 0.000 0.507 211 L N 0.195 121.586 121.223 0.280 0.000 2.127 211 L HA -0.222 4.117 4.340 -0.001 0.000 0.211 211 L C 2.301 179.259 176.870 0.146 0.000 1.089 211 L CA 1.387 56.338 54.840 0.186 0.000 0.757 211 L CB -0.729 41.438 42.059 0.181 0.000 0.899 211 L HN -0.071 nan 8.230 nan 0.000 0.434 212 K N -0.295 120.190 120.400 0.141 0.000 2.217 212 K HA -0.033 4.287 4.320 -0.001 0.000 0.202 212 K C 1.736 178.382 176.600 0.077 0.000 1.051 212 K CA 0.968 57.319 56.287 0.107 0.000 0.952 212 K CB -0.136 32.402 32.500 0.064 0.000 0.736 212 K HN 0.338 nan 8.250 nan 0.000 0.453 213 G N 1.022 109.874 108.800 0.088 0.000 3.284 213 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.236 213 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.236 213 G C 0.014 174.912 174.900 -0.003 0.000 1.158 213 G CA -0.418 44.715 45.100 0.055 0.000 0.774 213 G HN 0.148 nan 8.290 nan 0.000 0.545 214 N N 0.848 119.549 118.700 0.002 0.000 2.458 214 N HA 0.073 4.813 4.740 -0.001 0.000 0.258 214 N C 1.552 177.003 175.510 -0.098 0.000 1.219 214 N CA 0.976 53.991 53.050 -0.059 0.000 0.902 214 N CB 1.103 39.582 38.487 -0.012 0.000 1.076 214 N HN 0.025 nan 8.380 nan 0.000 0.455 215 T N -1.935 112.502 114.554 -0.196 0.000 3.054 215 T HA 0.030 4.379 4.350 -0.001 0.000 0.255 215 T C 1.127 175.782 174.700 -0.076 0.000 1.035 215 T CA 0.576 62.579 62.100 -0.161 0.000 0.941 215 T CB -0.485 68.204 68.868 -0.298 0.000 1.026 215 T HN 0.554 nan 8.240 nan 0.000 0.533 216 T N -2.152 112.364 114.554 -0.062 0.000 3.092 216 T HA 0.391 4.741 4.350 -0.001 0.000 0.258 216 T C 1.572 176.254 174.700 -0.031 0.000 1.031 216 T CA 0.229 62.312 62.100 -0.027 0.000 0.925 216 T CB 0.075 68.931 68.868 -0.020 0.000 1.036 216 T HN 0.339 nan 8.240 nan 0.000 0.544 217 G N 0.176 108.963 108.800 -0.022 0.000 3.605 217 G HA2 0.450 4.409 3.960 -0.001 0.000 0.277 217 G HA3 0.450 4.409 3.960 -0.001 0.000 0.277 217 G C 1.183 176.079 174.900 -0.006 0.000 1.093 217 G CA 0.011 45.102 45.100 -0.015 0.000 0.821 217 G HN 0.486 nan 8.290 nan 0.000 0.532 218 G N 0.641 109.439 108.800 -0.004 0.000 2.448 218 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.219 218 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.219 218 G C 1.502 176.402 174.900 -0.002 0.000 1.127 218 G CA 0.674 45.776 45.100 0.002 0.000 0.766 218 G HN 0.461 nan 8.290 nan 0.000 0.552 219 Q N -0.002 119.795 119.800 -0.005 0.000 2.282 219 Q HA 0.338 4.677 4.340 -0.001 0.000 0.206 219 Q C 1.779 177.773 176.000 -0.011 0.000 0.878 219 Q CA -0.032 55.768 55.803 -0.005 0.000 0.944 219 Q CB 0.899 29.639 28.738 0.003 0.000 1.100 219 Q HN 0.390 nan 8.270 nan 0.000 0.509 220 S N -0.644 115.048 115.700 -0.014 0.000 3.651 220 S HA 0.241 4.710 4.470 -0.001 0.000 0.201 220 S C 1.548 176.136 174.600 -0.021 0.000 1.028 220 S CA -0.486 57.703 58.200 -0.017 0.000 1.564 220 S CB -0.347 62.845 63.200 -0.014 0.000 0.787 220 S HN 0.124 nan 8.310 nan 0.000 0.627 221 I N 1.835 122.394 120.570 -0.018 0.000 2.113 221 I HA -0.339 3.831 4.170 -0.001 0.000 0.242 221 I C 2.742 178.850 176.117 -0.015 0.000 1.057 221 I CA 1.639 62.928 61.300 -0.019 0.000 1.314 221 I CB -0.478 37.516 38.000 -0.011 0.000 1.022 221 I HN 0.381 nan 8.210 nan 0.000 0.408 222 R N 0.585 121.084 120.500 -0.002 0.000 2.113 222 R HA -0.221 4.118 4.340 -0.001 0.000 0.244 222 R C 2.380 178.665 176.300 -0.026 0.000 1.142 222 R CA 1.735 57.836 56.100 0.001 0.000 0.953 222 R CB -0.649 29.659 30.300 0.013 0.000 0.860 222 R HN 0.448 nan 8.270 nan 0.000 0.438 223 A N 0.447 123.250 122.820 -0.028 0.000 2.076 223 A HA -0.094 4.226 4.320 -0.001 0.000 0.220 223 A C 2.059 179.606 177.584 -0.062 0.000 1.160 223 A CA 1.681 53.695 52.037 -0.039 0.000 0.653 223 A CB -0.606 18.376 19.000 -0.031 0.000 0.801 223 A HN 0.501 nan 8.150 nan 0.000 0.455 224 G N -1.289 107.470 108.800 -0.068 0.000 3.189 224 G HA2 0.442 4.402 3.960 -0.001 0.000 0.225 224 G HA3 0.442 4.402 3.960 -0.001 0.000 0.225 224 G C 0.265 175.083 174.900 -0.136 0.000 1.159 224 G CA -0.184 44.862 45.100 -0.089 0.000 0.763 224 G HN 0.360 nan 8.290 nan 0.000 0.549 225 L N -0.201 120.927 121.223 -0.158 0.000 2.319 225 L HA 0.442 4.781 4.340 -0.001 0.000 0.267 225 L C -2.434 174.202 176.870 -0.390 0.000 1.011 225 L CA -2.415 52.241 54.840 -0.306 0.000 0.818 225 L CB 2.002 43.955 42.059 -0.177 0.000 1.316 225 L HN -0.240 nan 8.230 nan 0.000 0.432 226 P HA 0.013 nan 4.420 nan 0.000 0.263 226 P C 0.311 177.430 177.300 -0.301 0.000 1.195 226 P CA 0.086 62.843 63.100 -0.571 0.000 0.762 226 P CB 0.990 32.065 31.700 -1.043 0.000 0.799 227 A N 4.158 126.938 122.820 -0.067 0.000 1.997 227 A HA -0.249 4.070 4.320 -0.001 0.000 0.221 227 A C 1.726 179.384 177.584 0.123 0.000 1.172 227 A CA 1.872 53.926 52.037 0.028 0.000 0.645 227 A CB -1.271 17.753 19.000 0.041 0.000 0.813 227 A HN 0.772 nan 8.150 nan 0.000 0.454 228 H N -3.721 115.378 119.070 0.048 0.000 2.547 228 H HA 0.004 4.560 4.556 -0.001 0.000 0.266 228 H C -0.159 175.359 175.328 0.317 0.000 0.988 228 H CA -0.151 55.989 56.048 0.153 0.000 1.147 228 H CB -0.524 29.324 29.762 0.144 0.000 1.365 228 H HN 0.506 nan 8.280 nan 0.000 0.589 229 W N 1.724 122.841 121.300 -0.305 0.000 2.150 229 W HA 0.339 4.999 4.660 -0.000 0.000 0.341 229 W C -0.026 176.482 176.519 -0.018 0.000 1.276 229 W CA -0.844 56.379 57.345 -0.203 0.000 1.238 229 W CB 0.617 29.972 29.460 -0.175 0.000 1.128 229 W HN -0.227 nan 8.180 nan 0.000 0.581 230 V N 3.451 123.521 119.914 0.260 0.000 2.481 230 V HA 0.545 4.665 4.120 -0.001 0.000 0.286 230 V C -0.116 176.195 176.094 0.361 0.000 1.042 230 V CA -0.919 61.526 62.300 0.242 0.000 0.928 230 V CB 1.117 33.021 31.823 0.135 0.000 0.986 230 V HN 0.252 nan 8.190 nan 0.000 0.462 231 V N 2.665 122.746 119.914 0.278 0.000 2.841 231 V HA 0.855 4.975 4.120 -0.001 0.000 0.310 231 V C 0.260 176.494 176.094 0.233 0.000 1.090 231 V CA -0.476 61.982 62.300 0.262 0.000 0.930 231 V CB 2.197 34.118 31.823 0.164 0.000 1.014 231 V HN 0.985 nan 8.190 nan 0.000 0.425 232 G N 2.405 111.348 108.800 0.238 0.000 2.609 232 G HA2 0.749 4.708 3.960 -0.001 0.000 0.308 232 G HA3 0.749 4.708 3.960 -0.001 0.000 0.308 232 G C -1.521 173.448 174.900 0.115 0.000 1.369 232 G CA -0.273 44.944 45.100 0.194 0.000 0.958 232 G HN 0.795 nan 8.290 nan 0.000 0.499 233 D N 0.543 120.996 120.400 0.089 0.000 2.599 233 D HA 0.573 5.212 4.640 -0.001 0.000 0.252 233 D C -1.391 174.942 176.300 0.054 0.000 1.232 233 D CA -0.896 53.139 54.000 0.058 0.000 0.819 233 D CB 2.624 43.447 40.800 0.039 0.000 1.401 233 D HN 0.261 nan 8.370 nan 0.000 0.429 234 K N 0.609 121.038 120.400 0.048 0.000 2.507 234 K HA 0.422 4.741 4.320 -0.001 0.000 0.252 234 K C -0.612 176.011 176.600 0.038 0.000 0.943 234 K CA -0.349 55.966 56.287 0.047 0.000 0.808 234 K CB 1.455 33.997 32.500 0.069 0.000 1.142 234 K HN 0.611 nan 8.250 nan 0.000 0.426 235 T N -0.205 114.355 114.554 0.010 0.000 2.824 235 T HA 0.839 5.188 4.350 -0.001 0.000 0.277 235 T C 0.298 174.985 174.700 -0.022 0.000 0.975 235 T CA -0.625 61.469 62.100 -0.011 0.000 0.966 235 T CB 1.471 70.305 68.868 -0.057 0.000 1.054 235 T HN 0.579 nan 8.240 nan 0.000 0.533 236 G N -0.975 107.791 108.800 -0.057 0.000 2.766 236 G HA2 0.684 4.644 3.960 -0.001 0.000 0.297 236 G HA3 0.684 4.644 3.960 -0.001 0.000 0.297 236 G C -1.501 173.286 174.900 -0.188 0.000 1.431 236 G CA -0.537 44.512 45.100 -0.084 0.000 1.042 236 G HN 1.068 nan 8.290 nan 0.000 0.542 237 A N 0.420 123.071 122.820 -0.283 0.000 2.455 237 A HA 1.022 5.341 4.320 -0.001 0.000 0.300 237 A C 0.074 177.607 177.584 -0.086 0.000 1.040 237 A CA -0.002 51.754 52.037 -0.468 0.000 0.697 237 A CB 1.944 20.136 19.000 -1.347 0.000 1.265 237 A HN 2.079 nan 8.150 nan 0.000 0.407 241 Y N 0.564 120.836 120.300 -0.047 0.000 3.929 241 Y HA -0.120 4.430 4.550 -0.001 0.000 0.225 241 Y C 1.340 177.201 175.900 -0.065 0.000 1.200 241 Y CA 1.380 59.440 58.100 -0.067 0.000 1.791 241 Y CB -1.780 36.642 38.460 -0.063 0.000 1.561 241 Y HN 0.832 nan 8.280 nan 0.000 0.657 242 G N -0.333 108.452 108.800 -0.025 0.000 2.269 242 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.277 242 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.277 242 G C 0.279 175.351 174.900 0.286 0.000 1.008 242 G CA 0.619 45.726 45.100 0.013 0.000 0.774 242 G HN 0.579 nan 8.290 nan 0.000 0.511 243 T N 1.750 116.487 114.554 0.305 0.000 2.793 243 T HA 0.418 4.767 4.350 -0.001 0.000 0.289 243 T C 0.563 175.464 174.700 0.335 0.000 0.956 243 T CA 1.138 63.393 62.100 0.258 0.000 1.177 243 T CB 0.542 69.516 68.868 0.176 0.000 0.897 243 T HN 0.344 nan 8.240 nan 0.000 0.533 244 T N 5.896 120.645 114.554 0.325 0.000 2.809 244 T HA 0.513 4.863 4.350 -0.001 0.000 0.284 244 T C -0.173 174.651 174.700 0.206 0.000 0.992 244 T CA -1.041 61.200 62.100 0.235 0.000 0.957 244 T CB 0.973 70.047 68.868 0.343 0.000 0.942 244 T HN 0.421 nan 8.240 nan 0.000 0.439 245 N N 1.809 120.577 118.700 0.114 0.000 2.629 245 N HA 0.753 5.493 4.740 -0.001 0.000 0.279 245 N C -1.558 174.028 175.510 0.127 0.000 1.344 245 N CA -0.674 52.496 53.050 0.200 0.000 0.789 245 N CB 2.211 40.858 38.487 0.266 0.000 1.508 245 N HN 0.624 nan 8.380 nan 0.000 0.516 246 D N 0.054 120.540 120.400 0.144 0.000 2.747 246 D HA 0.400 5.039 4.640 -0.001 0.000 0.218 246 D C -1.404 174.896 176.300 -0.001 0.000 1.230 246 D CA -0.447 53.587 54.000 0.056 0.000 0.774 246 D CB 1.181 41.992 40.800 0.018 0.000 1.667 246 D HN 0.495 nan 8.370 nan 0.000 0.499 247 I N -0.304 120.267 120.570 0.002 0.000 2.647 247 I HA 1.017 5.187 4.170 -0.001 0.000 0.295 247 I C -1.149 174.956 176.117 -0.021 0.000 1.078 247 I CA -0.762 60.511 61.300 -0.045 0.000 1.048 247 I CB 2.018 40.003 38.000 -0.025 0.000 1.239 247 I HN 0.459 nan 8.210 nan 0.000 0.421 248 A N 4.489 127.281 122.820 -0.047 0.000 2.610 248 A HA 0.788 5.107 4.320 -0.001 0.000 0.291 248 A C -1.582 175.946 177.584 -0.092 0.000 1.086 248 A CA -0.650 51.365 52.037 -0.036 0.000 0.677 248 A CB 1.913 20.906 19.000 -0.013 0.000 1.278 248 A HN 0.577 nan 8.150 nan 0.000 0.414 249 V N 1.460 121.305 119.914 -0.115 0.000 2.384 249 V HA 0.517 4.637 4.120 -0.001 0.000 0.287 249 V C -0.603 175.260 176.094 -0.385 0.000 1.020 249 V CA -0.092 62.012 62.300 -0.326 0.000 0.850 249 V CB 1.012 32.605 31.823 -0.383 0.000 0.987 249 V HN 0.621 nan 8.190 nan 0.000 0.436 250 I N 4.028 124.317 120.570 -0.469 0.000 2.436 250 I HA 0.385 4.554 4.170 -0.001 0.000 0.289 250 I C -0.732 175.102 176.117 -0.471 0.000 1.010 250 I CA -0.300 60.831 61.300 -0.281 0.000 1.098 250 I CB 1.807 39.765 38.000 -0.070 0.000 1.266 250 I HN 0.526 nan 8.210 nan 0.000 0.434 251 W N 8.484 129.697 121.300 -0.145 0.000 2.295 251 W HA 0.317 4.976 4.660 -0.001 0.000 0.333 251 W C -2.403 173.811 176.519 -0.507 0.000 0.990 251 W CA -1.500 55.695 57.345 -0.249 0.000 1.453 251 W CB 1.245 30.613 29.460 -0.152 0.000 1.263 251 W HN 0.199 nan 8.180 nan 0.000 0.380 255 D N 0.935 121.306 120.400 -0.048 0.000 2.388 255 D HA 0.178 4.818 4.640 -0.001 0.000 0.221 255 D C 0.269 176.547 176.300 -0.037 0.000 1.133 255 D CA -0.049 53.936 54.000 -0.025 0.000 0.831 255 D CB 0.193 40.991 40.800 -0.004 0.000 0.962 255 D HN -0.041 nan 8.370 nan 0.000 0.502 256 R N 0.353 120.798 120.500 -0.091 0.000 2.549 256 R HA 0.687 5.027 4.340 -0.001 0.000 0.259 256 R C 0.164 176.409 176.300 -0.092 0.000 1.095 256 R CA -0.466 55.576 56.100 -0.097 0.000 1.148 256 R CB 0.643 30.857 30.300 -0.144 0.000 1.181 256 R HN 0.099 nan 8.270 nan 0.000 0.571 257 A N 2.250 125.015 122.820 -0.091 0.000 2.498 257 A HA 0.243 4.563 4.320 -0.001 0.000 0.239 257 A C -2.096 175.377 177.584 -0.185 0.000 1.068 257 A CA -0.955 51.026 52.037 -0.094 0.000 0.766 257 A CB -0.433 18.518 19.000 -0.081 0.000 1.003 257 A HN 0.397 nan 8.150 nan 0.000 0.497 258 P HA 0.261 nan 4.420 nan 0.000 0.267 258 P C -0.855 176.218 177.300 -0.379 0.000 1.200 258 P CA 0.266 63.062 63.100 -0.506 0.000 0.772 258 P CB 0.367 31.642 31.700 -0.708 0.000 0.855 259 L N 2.039 123.023 121.223 -0.398 0.000 2.334 259 L HA 0.555 4.894 4.340 -0.001 0.000 0.276 259 L C -0.401 176.312 176.870 -0.262 0.000 1.014 259 L CA -1.133 53.553 54.840 -0.256 0.000 0.815 259 L CB 1.938 43.891 42.059 -0.177 0.000 1.268 259 L HN 0.041 nan 8.230 nan 0.000 0.428 260 V N 3.768 123.569 119.914 -0.189 0.000 2.409 260 V HA 0.494 4.613 4.120 -0.001 0.000 0.291 260 V C -0.522 175.498 176.094 -0.123 0.000 1.020 260 V CA -0.495 61.705 62.300 -0.167 0.000 0.848 260 V CB 1.983 33.719 31.823 -0.143 0.000 0.990 260 V HN 0.461 nan 8.190 nan 0.000 0.430 261 L N 6.245 127.398 121.223 -0.116 0.000 2.401 261 L HA 0.865 5.205 4.340 -0.001 0.000 0.266 261 L C -1.027 175.762 176.870 -0.134 0.000 0.991 261 L CA -0.237 54.539 54.840 -0.106 0.000 0.818 261 L CB 2.302 44.315 42.059 -0.078 0.000 1.321 261 L HN 0.398 nan 8.230 nan 0.000 0.413 262 V N 2.799 122.605 119.914 -0.181 0.000 2.525 262 V HA 0.603 4.723 4.120 -0.001 0.000 0.299 262 V C -0.527 175.369 176.094 -0.330 0.000 1.034 262 V CA -0.213 61.902 62.300 -0.308 0.000 0.863 262 V CB 2.024 33.587 31.823 -0.434 0.000 0.999 262 V HN 0.875 nan 8.190 nan 0.000 0.423 263 T N 1.791 116.174 114.554 -0.286 0.000 2.815 263 T HA 0.730 5.080 4.350 -0.001 0.000 0.289 263 T C -1.142 173.517 174.700 -0.069 0.000 1.000 263 T CA -0.596 61.401 62.100 -0.171 0.000 0.958 263 T CB 0.950 69.771 68.868 -0.080 0.000 0.944 263 T HN 0.274 nan 8.240 nan 0.000 0.442 264 Y N 2.398 122.569 120.300 -0.216 0.000 2.468 264 Y HA 0.806 5.355 4.550 -0.001 0.000 0.342 264 Y C -0.679 175.164 175.900 -0.095 0.000 1.021 264 Y CA -2.363 55.556 58.100 -0.301 0.000 1.079 264 Y CB 2.018 39.978 38.460 -0.833 0.000 1.226 264 Y HN 0.827 nan 8.280 nan 0.000 0.460 265 F N 1.200 121.213 119.950 0.105 0.000 2.604 265 F HA 0.554 5.081 4.527 -0.001 0.000 0.316 265 F C -1.071 174.887 175.800 0.264 0.000 1.136 265 F CA -0.419 57.704 58.000 0.205 0.000 0.989 265 F CB 1.922 41.007 39.000 0.142 0.000 1.258 265 F HN 0.393 nan 8.300 nan 0.000 0.451 266 T N 4.567 118.899 114.554 -0.370 0.000 2.900 266 T HA 0.600 4.949 4.350 -0.001 0.000 0.303 266 T C -1.516 172.844 174.700 -0.568 0.000 1.142 266 T CA -0.356 61.546 62.100 -0.330 0.000 1.007 266 T CB 1.791 70.632 68.868 -0.046 0.000 1.156 266 T HN 0.745 nan 8.240 nan 0.000 0.490 267 Q N 2.400 122.017 119.800 -0.305 0.000 2.399 267 Q HA 0.414 4.753 4.340 -0.001 0.000 0.276 267 Q C -1.751 174.252 176.000 0.006 0.000 1.098 267 Q CA -2.274 53.413 55.803 -0.193 0.000 0.827 267 Q CB 2.003 30.655 28.738 -0.143 0.000 1.386 267 Q HN 0.333 nan 8.270 nan 0.000 0.443 268 P HA -0.167 nan 4.420 nan 0.000 0.218 268 P C -0.472 176.914 177.300 0.143 0.000 1.149 268 P CA 1.248 64.391 63.100 0.071 0.000 0.817 268 P CB 0.330 32.045 31.700 0.026 0.000 0.785 269 Q N 0.004 119.834 119.800 0.050 0.000 2.286 269 Q HA 0.135 4.474 4.340 -0.001 0.000 0.257 269 Q C 1.414 177.269 176.000 -0.241 0.000 0.941 269 Q CA -0.076 55.698 55.803 -0.050 0.000 0.912 269 Q CB 0.361 29.051 28.738 -0.080 0.000 1.192 269 Q HN 0.068 nan 8.270 nan 0.000 0.410 270 Q N 2.123 121.618 119.800 -0.508 0.000 2.226 270 Q HA -0.185 4.155 4.340 -0.001 0.000 0.204 270 Q C -0.059 175.549 176.000 -0.654 0.000 0.975 270 Q CA 1.656 56.754 55.803 -1.175 0.000 0.866 270 Q CB 0.378 28.584 28.738 -0.887 0.000 0.915 270 Q HN 0.854 nan 8.270 nan 0.000 0.440 271 D N -1.083 119.085 120.400 -0.387 0.000 2.424 271 D HA 0.187 4.826 4.640 -0.001 0.000 0.220 271 D C -0.019 176.111 176.300 -0.283 0.000 1.150 271 D CA -0.008 53.808 54.000 -0.308 0.000 0.831 271 D CB -0.243 40.421 40.800 -0.227 0.000 0.981 271 D HN 0.159 nan 8.370 nan 0.000 0.500 272 A N 0.914 123.580 122.820 -0.256 0.000 2.507 272 A HA 0.214 4.534 4.320 -0.001 0.000 0.235 272 A C 0.672 178.079 177.584 -0.294 0.000 1.070 272 A CA -0.058 51.863 52.037 -0.195 0.000 0.768 272 A CB 0.505 19.439 19.000 -0.110 0.000 1.011 272 A HN 0.011 nan 8.150 nan 0.000 0.502 273 K N 0.769 121.037 120.400 -0.221 0.000 2.118 273 K HA 0.159 4.479 4.320 -0.001 0.000 0.264 273 K C -0.227 176.293 176.600 -0.133 0.000 1.000 273 K CA -0.288 55.827 56.287 -0.288 0.000 0.929 273 K CB 0.472 32.891 32.500 -0.136 0.000 1.021 273 K HN 0.724 nan 8.250 nan 0.000 0.463 274 W N 1.843 123.171 121.300 0.047 0.000 2.181 274 W HA 0.087 4.747 4.660 -0.001 0.000 0.335 274 W C 0.736 177.317 176.519 0.104 0.000 1.310 274 W CA -0.188 57.207 57.345 0.083 0.000 1.226 274 W CB 0.101 29.587 29.460 0.043 0.000 1.155 274 W HN 0.159 nan 8.180 nan 0.000 0.565 275 R N 2.630 123.370 120.500 0.400 0.000 2.983 275 R HA 0.112 4.452 4.340 -0.001 0.000 0.300 275 R C 1.157 177.520 176.300 0.105 0.000 1.367 275 R CA -0.457 55.774 56.100 0.218 0.000 1.564 275 R CB 0.118 30.537 30.300 0.199 0.000 1.314 275 R HN 0.519 nan 8.270 nan 0.000 0.622 276 K N 0.723 121.191 120.400 0.113 0.000 2.160 276 K HA -0.198 4.121 4.320 -0.001 0.000 0.206 276 K C 1.232 177.826 176.600 -0.011 0.000 1.047 276 K CA 1.983 58.296 56.287 0.043 0.000 0.930 276 K CB 0.175 32.696 32.500 0.035 0.000 0.720 276 K HN 0.382 nan 8.250 nan 0.000 0.450 277 D N 0.579 120.969 120.400 -0.017 0.000 2.264 277 D HA -0.119 4.521 4.640 -0.001 0.000 0.208 277 D C 1.700 177.941 176.300 -0.099 0.000 0.966 277 D CA 0.810 54.782 54.000 -0.047 0.000 0.864 277 D CB -0.251 40.530 40.800 -0.033 0.000 0.933 277 D HN 0.026 nan 8.370 nan 0.000 0.499 278 V N 0.855 120.672 119.914 -0.162 0.000 2.591 278 V HA -0.131 3.989 4.120 -0.001 0.000 0.249 278 V C 2.688 178.646 176.094 -0.226 0.000 1.053 278 V CA 0.798 62.928 62.300 -0.283 0.000 1.068 278 V CB -0.356 31.090 31.823 -0.629 0.000 0.689 278 V HN 0.199 nan 8.190 nan 0.000 0.462 279 L N 0.108 121.241 121.223 -0.150 0.000 2.109 279 L HA -0.042 4.298 4.340 -0.001 0.000 0.207 279 L C 2.695 179.516 176.870 -0.082 0.000 1.086 279 L CA 1.356 56.140 54.840 -0.093 0.000 0.760 279 L CB -0.791 41.247 42.059 -0.034 0.000 0.910 279 L HN 0.340 nan 8.230 nan 0.000 0.437 280 A N 0.243 123.018 122.820 -0.074 0.000 1.969 280 A HA -0.057 4.262 4.320 -0.001 0.000 0.218 280 A C 2.518 180.055 177.584 -0.079 0.000 1.169 280 A CA 1.498 53.496 52.037 -0.066 0.000 0.635 280 A CB -0.482 18.485 19.000 -0.055 0.000 0.810 280 A HN 0.370 nan 8.150 nan 0.000 0.445 281 A N -0.259 122.504 122.820 -0.094 0.000 1.968 281 A HA 0.275 4.594 4.320 -0.001 0.000 0.217 281 A C 2.415 179.937 177.584 -0.103 0.000 1.169 281 A CA 1.681 53.660 52.037 -0.097 0.000 0.638 281 A CB -0.761 18.175 19.000 -0.108 0.000 0.812 281 A HN 0.925 nan 8.150 nan 0.000 0.446 282 A N -0.123 122.628 122.820 -0.116 0.000 1.929 282 A HA 0.263 4.582 4.320 -0.001 0.000 0.216 282 A C 2.452 179.984 177.584 -0.086 0.000 1.176 282 A CA 1.702 53.669 52.037 -0.117 0.000 0.628 282 A CB -0.861 18.062 19.000 -0.128 0.000 0.816 282 A HN 0.927 nan 8.150 nan 0.000 0.444 283 A N 0.110 122.886 122.820 -0.075 0.000 1.877 283 A HA -0.182 4.138 4.320 -0.001 0.000 0.216 283 A C 2.130 179.684 177.584 -0.051 0.000 1.186 283 A CA 2.026 54.031 52.037 -0.054 0.000 0.620 283 A CB -0.487 18.484 19.000 -0.048 0.000 0.822 283 A HN 0.544 nan 8.150 nan 0.000 0.443 284 K N -0.274 120.084 120.400 -0.069 0.000 2.032 284 K HA -0.124 4.196 4.320 -0.001 0.000 0.209 284 K C 1.840 178.405 176.600 -0.057 0.000 1.048 284 K CA 1.718 57.960 56.287 -0.076 0.000 0.927 284 K CB -0.340 32.111 32.500 -0.081 0.000 0.712 284 K HN 0.516 nan 8.250 nan 0.000 0.441 285 I N 1.016 121.551 120.570 -0.058 0.000 2.179 285 I HA -0.255 3.914 4.170 -0.001 0.000 0.242 285 I C 2.256 178.355 176.117 -0.031 0.000 1.088 285 I CA 1.386 62.656 61.300 -0.050 0.000 1.357 285 I CB -0.278 37.681 38.000 -0.070 0.000 1.051 285 I HN 0.139 nan 8.210 nan 0.000 0.409 286 V N -2.078 117.819 119.914 -0.030 0.000 3.129 286 V HA -0.053 4.067 4.120 -0.001 0.000 0.259 286 V C 1.988 178.093 176.094 0.017 0.000 1.116 286 V CA 1.573 63.867 62.300 -0.011 0.000 1.127 286 V CB -1.184 30.627 31.823 -0.020 0.000 0.742 286 V HN 0.564 nan 8.190 nan 0.000 0.474 287 T N -2.765 111.809 114.554 0.034 0.000 3.122 287 T HA 0.169 4.519 4.350 -0.001 0.000 0.250 287 T C 0.688 175.460 174.700 0.120 0.000 1.067 287 T CA -0.126 62.038 62.100 0.108 0.000 0.966 287 T CB -0.190 68.787 68.868 0.180 0.000 1.002 287 T HN 0.508 nan 8.240 nan 0.000 0.542 288 E N 1.608 121.838 120.200 0.050 0.000 2.366 288 E HA 0.316 4.666 4.350 -0.001 0.000 0.266 288 E C 1.323 177.966 176.600 0.072 0.000 1.015 288 E CA 1.070 57.494 56.400 0.041 0.000 0.906 288 E CB 0.319 30.023 29.700 0.007 0.000 0.979 288 E HN 0.581 nan 8.360 nan 0.000 0.443 289 G N 4.482 113.341 108.800 0.099 0.000 2.179 289 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.260 289 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.260 289 G C 0.373 175.346 174.900 0.121 0.000 0.977 289 G CA 0.510 45.669 45.100 0.098 0.000 0.641 289 G HN 0.486 nan 8.290 nan 0.000 0.533 290 K N 0.000 120.505 120.400 0.176 0.000 2.780 290 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 290 K CA 0.000 56.359 56.287 0.120 0.000 0.838 290 K CB 0.000 32.561 32.500 0.101 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543