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 2oda_1_B DATA FIRST_RESID 2 DATA SEQUENCE PLPTFPALLF GLSGCLVDFG AQAATSDTPD DEHAQLTPGA QNALKALRDQ DATA SEQUENCE GXPCAWIDEL PEALSTPLAA PVNDWXIAAP RPTAGWPQPD ACWXALXALN DATA SEQUENCE VSQLEGCVLI SGDPRLLQSG LNAGLWTIGL ASCGPLCGLS PSQWQALNNA DATA SEQUENCE EREQRRAQAT LKLYSLGVHS VIDHLGELES CLADIALRRS KGEKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.271 177.300 -0.048 0.000 1.155 2 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 2 P CB 0.000 31.683 31.700 -0.028 0.000 0.726 3 L N 0.682 121.871 121.223 -0.057 0.000 2.483 3 L HA 0.268 4.608 4.340 -0.000 0.000 0.275 3 L C -1.722 175.067 176.870 -0.135 0.000 1.220 3 L CA -1.274 53.512 54.840 -0.089 0.000 0.833 3 L CB -0.703 41.304 42.059 -0.087 0.000 1.102 3 L HN 0.255 nan 8.230 nan 0.000 0.490 4 P HA 0.048 nan 4.420 nan 0.000 0.267 4 P C -0.550 176.506 177.300 -0.407 0.000 1.200 4 P CA -0.181 62.766 63.100 -0.256 0.000 0.772 4 P CB 0.431 31.963 31.700 -0.281 0.000 0.855 5 T N -1.105 113.232 114.554 -0.361 0.000 2.952 5 T HA 0.637 4.987 4.350 -0.000 0.000 0.286 5 T C -0.483 173.917 174.700 -0.500 0.000 1.024 5 T CA -0.648 61.234 62.100 -0.363 0.000 1.029 5 T CB 0.580 69.373 68.868 -0.126 0.000 1.094 5 T HN 0.026 nan 8.240 nan 0.000 0.515 6 F N 1.947 121.881 119.950 -0.028 0.000 2.404 6 F HA 0.406 4.933 4.527 0.000 0.000 0.354 6 F C -1.106 174.700 175.800 0.011 0.000 1.122 6 F CA -2.242 55.745 58.000 -0.021 0.000 1.080 6 F CB 1.395 40.373 39.000 -0.038 0.000 1.131 6 F HN 0.448 nan 8.300 nan 0.000 0.471 7 P HA 0.159 nan 4.420 nan 0.000 0.224 7 P C -0.324 177.053 177.300 0.129 0.000 1.157 7 P CA 0.643 63.814 63.100 0.118 0.000 0.799 7 P CB 0.602 32.353 31.700 0.085 0.000 0.809 8 A N -0.700 122.207 122.820 0.145 0.000 2.605 8 A HA 0.664 4.984 4.320 -0.000 0.000 0.294 8 A C -1.787 175.840 177.584 0.072 0.000 1.062 8 A CA -0.605 51.498 52.037 0.111 0.000 0.682 8 A CB 0.613 19.666 19.000 0.088 0.000 1.278 8 A HN -0.006 nan 8.150 nan 0.000 0.410 9 L N 1.695 122.941 121.223 0.039 0.000 2.362 9 L HA 0.607 4.947 4.340 -0.000 0.000 0.275 9 L C -0.936 175.861 176.870 -0.121 0.000 0.998 9 L CA -0.505 54.268 54.840 -0.112 0.000 0.820 9 L CB 1.782 43.740 42.059 -0.168 0.000 1.270 9 L HN 0.619 nan 8.230 nan 0.000 0.415 10 L N 2.830 123.909 121.223 -0.240 0.000 2.317 10 L HA 0.588 4.928 4.340 -0.000 0.000 0.281 10 L C -1.115 175.566 176.870 -0.315 0.000 1.024 10 L CA -0.372 54.384 54.840 -0.141 0.000 0.810 10 L CB 1.585 43.593 42.059 -0.085 0.000 1.240 10 L HN 0.367 nan 8.230 nan 0.000 0.427 11 F N 0.032 119.999 119.950 0.029 0.000 2.540 11 F HA 0.540 5.067 4.527 0.000 0.000 0.317 11 F C 0.933 176.775 175.800 0.069 0.000 1.104 11 F CA -0.677 57.343 58.000 0.033 0.000 0.913 11 F CB 1.911 40.940 39.000 0.049 0.000 1.170 11 F HN 0.470 nan 8.300 nan 0.000 0.450 12 G N 1.988 110.902 108.800 0.189 0.000 2.559 12 G HA2 0.225 4.185 3.960 -0.000 0.000 0.235 12 G HA3 0.225 4.185 3.960 -0.000 0.000 0.235 12 G C 0.393 175.411 174.900 0.197 0.000 1.266 12 G CA -0.131 45.068 45.100 0.164 0.000 0.847 12 G HN 0.679 nan 8.290 nan 0.000 0.583 13 L N 1.757 123.084 121.223 0.173 0.000 2.121 13 L HA 0.288 4.628 4.340 -0.000 0.000 0.200 13 L C 1.981 178.812 176.870 -0.065 0.000 1.132 13 L CA 1.225 56.046 54.840 -0.032 0.000 0.782 13 L CB -0.617 41.264 42.059 -0.297 0.000 0.940 13 L HN 0.551 nan 8.230 nan 0.000 0.458 14 S N 0.037 115.711 115.700 -0.043 0.000 2.549 14 S HA 0.368 4.838 4.470 -0.000 0.000 0.286 14 S C 0.933 175.507 174.600 -0.045 0.000 1.314 14 S CA 0.223 58.394 58.200 -0.050 0.000 1.062 14 S CB -0.186 62.995 63.200 -0.032 0.000 0.865 14 S HN 1.128 nan 8.310 nan 0.000 0.498 15 G N 2.714 111.459 108.800 -0.091 0.000 2.198 15 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 15 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 15 G C 0.531 175.355 174.900 -0.127 0.000 1.025 15 G CA 0.393 45.404 45.100 -0.148 0.000 0.769 15 G HN 1.251 nan 8.290 nan 0.000 0.507 16 C N -2.174 117.086 119.300 -0.067 0.000 3.251 16 C HA 0.460 4.920 4.460 -0.000 0.000 0.224 16 C C 2.442 177.436 174.990 0.006 0.000 2.525 16 C CA 1.212 60.221 59.018 -0.015 0.000 1.189 16 C CB -0.721 27.041 27.740 0.036 0.000 1.338 16 C HN 0.292 nan 8.230 nan 0.000 0.697 17 L N 2.295 123.508 121.223 -0.017 0.000 2.072 17 L HA 0.147 4.487 4.340 -0.000 0.000 0.205 17 L C 0.959 177.790 176.870 -0.065 0.000 1.079 17 L CA 1.897 56.687 54.840 -0.083 0.000 0.752 17 L CB -0.370 41.587 42.059 -0.170 0.000 0.906 17 L HN 0.644 nan 8.230 nan 0.000 0.436 18 V N -5.851 114.021 119.914 -0.069 0.000 3.105 18 V HA 0.504 4.624 4.120 -0.000 0.000 0.311 18 V C -0.541 175.536 176.094 -0.028 0.000 1.287 18 V CA -0.855 61.416 62.300 -0.048 0.000 1.066 18 V CB 1.487 33.257 31.823 -0.089 0.000 1.105 18 V HN 0.147 nan 8.190 nan 0.000 0.462 19 D N -0.318 120.083 120.400 0.002 0.000 2.746 19 D HA -0.249 4.391 4.640 -0.000 0.000 0.241 19 D C -0.543 175.745 176.300 -0.019 0.000 1.140 19 D CA 0.791 54.778 54.000 -0.020 0.000 0.707 19 D CB -1.287 39.464 40.800 -0.081 0.000 1.034 19 D HN 0.952 nan 8.370 nan 0.000 0.423 20 F N 0.740 120.622 119.950 -0.113 0.000 2.612 20 F HA 0.307 4.834 4.527 -0.000 0.000 0.389 20 F C 1.852 177.558 175.800 -0.156 0.000 1.055 20 F CA 1.996 59.908 58.000 -0.147 0.000 1.232 20 F CB 0.221 39.135 39.000 -0.144 0.000 1.044 20 F HN 0.407 nan 8.300 nan 0.000 0.560 21 G N 3.731 112.229 108.800 -0.504 0.000 2.143 21 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.249 21 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.249 21 G C 0.560 175.345 174.900 -0.192 0.000 0.981 21 G CA 0.285 45.202 45.100 -0.305 0.000 0.665 21 G HN 2.290 nan 8.290 nan 0.000 0.528 22 A N -1.478 121.224 122.820 -0.196 0.000 2.640 22 A HA -0.206 4.114 4.320 -0.000 0.000 0.300 22 A C 1.696 179.171 177.584 -0.183 0.000 1.499 22 A CA 2.182 54.125 52.037 -0.157 0.000 0.759 22 A CB -1.147 17.788 19.000 -0.109 0.000 1.048 22 A HN 0.974 nan 8.150 nan 0.000 0.450 23 Q N -1.004 118.612 119.800 -0.307 0.000 2.378 23 Q HA 0.030 4.370 4.340 -0.000 0.000 0.205 23 Q C 2.405 178.126 176.000 -0.465 0.000 0.954 23 Q CA 1.258 56.811 55.803 -0.416 0.000 0.901 23 Q CB -0.396 28.015 28.738 -0.545 0.000 0.981 23 Q HN 1.287 nan 8.270 nan 0.000 0.483 24 A N 1.240 123.809 122.820 -0.419 0.000 2.024 24 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 24 A C 2.213 179.798 177.584 0.002 0.000 1.164 24 A CA 1.516 53.532 52.037 -0.035 0.000 0.643 24 A CB -0.429 18.586 19.000 0.026 0.000 0.806 24 A HN 0.333 nan 8.150 nan 0.000 0.451 25 A N -0.373 122.421 122.820 -0.044 0.000 2.216 25 A HA 0.038 4.358 4.320 -0.000 0.000 0.214 25 A C 2.054 179.637 177.584 -0.002 0.000 1.160 25 A CA 1.876 53.902 52.037 -0.020 0.000 0.725 25 A CB -0.927 18.056 19.000 -0.028 0.000 0.784 25 A HN 0.762 nan 8.150 nan 0.000 0.472 26 T N -4.369 110.192 114.554 0.012 0.000 3.086 26 T HA 0.364 4.714 4.350 -0.000 0.000 0.250 26 T C 0.440 175.172 174.700 0.052 0.000 1.074 26 T CA 0.539 62.657 62.100 0.030 0.000 0.988 26 T CB -0.017 68.874 68.868 0.037 0.000 0.988 26 T HN 0.282 nan 8.240 nan 0.000 0.530 27 S N -0.415 115.325 115.700 0.068 0.000 2.533 27 S HA 0.380 4.850 4.470 -0.000 0.000 0.271 27 S C -0.653 173.972 174.600 0.042 0.000 1.143 27 S CA -0.631 57.604 58.200 0.058 0.000 0.891 27 S CB 1.612 64.859 63.200 0.078 0.000 1.105 27 S HN 0.076 nan 8.310 nan 0.000 0.468 28 D N 1.879 122.293 120.400 0.023 0.000 2.347 28 D HA 0.077 4.717 4.640 -0.000 0.000 0.215 28 D C 0.888 177.195 176.300 0.011 0.000 0.976 28 D CA 0.907 54.915 54.000 0.014 0.000 0.884 28 D CB 0.164 40.968 40.800 0.006 0.000 0.915 28 D HN 0.691 nan 8.370 nan 0.000 0.526 29 T N -0.629 113.930 114.554 0.008 0.000 2.859 29 T HA 0.493 4.843 4.350 -0.000 0.000 0.281 29 T C -2.741 171.950 174.700 -0.016 0.000 1.005 29 T CA -1.945 60.152 62.100 -0.005 0.000 1.025 29 T CB 2.443 71.303 68.868 -0.014 0.000 0.977 29 T HN -0.234 nan 8.240 nan 0.000 0.458 30 P HA 0.270 nan 4.420 nan 0.000 0.271 30 P C -1.002 176.229 177.300 -0.115 0.000 1.216 30 P CA -0.013 63.061 63.100 -0.044 0.000 0.771 30 P CB 0.578 32.260 31.700 -0.031 0.000 0.864 31 D N 2.113 122.373 120.400 -0.233 0.000 2.425 31 D HA 0.090 4.730 4.640 -0.000 0.000 0.240 31 D C 0.418 176.536 176.300 -0.304 0.000 1.080 31 D CA -0.345 53.417 54.000 -0.397 0.000 0.836 31 D CB 0.974 41.204 40.800 -0.950 0.000 1.125 31 D HN 0.101 nan 8.370 nan 0.000 0.525 32 D N 2.476 122.775 120.400 -0.169 0.000 2.221 32 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 32 D C 1.341 177.599 176.300 -0.070 0.000 0.982 32 D CA 0.962 54.906 54.000 -0.094 0.000 0.857 32 D CB 0.375 41.137 40.800 -0.063 0.000 0.934 32 D HN 0.631 nan 8.370 nan 0.000 0.475 33 E N -0.410 119.732 120.200 -0.098 0.000 2.150 33 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 33 E C 1.666 178.330 176.600 0.106 0.000 0.985 33 E CA 0.579 56.977 56.400 -0.004 0.000 0.814 33 E CB -0.097 29.612 29.700 0.016 0.000 0.752 33 E HN 0.608 nan 8.360 nan 0.000 0.466 34 H N -0.608 118.455 119.070 -0.011 0.000 2.495 34 H HA 0.068 4.624 4.556 0.000 0.000 0.287 34 H C 1.836 177.146 175.328 -0.030 0.000 1.033 34 H CA 0.235 56.276 56.048 -0.012 0.000 1.307 34 H CB 0.209 29.960 29.762 -0.019 0.000 1.401 34 H HN 0.119 nan 8.280 nan 0.000 0.555 35 A N 1.109 123.974 122.820 0.074 0.000 2.235 35 A HA -0.082 4.238 4.320 -0.000 0.000 0.208 35 A C 1.210 178.793 177.584 -0.002 0.000 1.172 35 A CA -0.060 51.980 52.037 0.005 0.000 0.786 35 A CB -0.256 18.730 19.000 -0.023 0.000 0.804 35 A HN 0.409 nan 8.150 nan 0.000 0.479 36 Q N 0.579 120.391 119.800 0.020 0.000 2.286 36 Q HA 0.255 4.595 4.340 -0.000 0.000 0.290 36 Q C -0.720 175.283 176.000 0.005 0.000 1.049 36 Q CA -0.158 55.650 55.803 0.009 0.000 0.923 36 Q CB 0.229 28.974 28.738 0.013 0.000 1.183 36 Q HN 0.527 nan 8.270 nan 0.000 0.383 37 L N 3.501 124.720 121.223 -0.007 0.000 2.483 37 L HA 0.054 4.394 4.340 -0.000 0.000 0.276 37 L C 0.944 177.822 176.870 0.014 0.000 1.213 37 L CA -0.048 54.789 54.840 -0.007 0.000 0.843 37 L CB 0.290 42.343 42.059 -0.010 0.000 1.107 37 L HN 0.776 nan 8.230 nan 0.000 0.487 38 T N 0.497 115.074 114.554 0.038 0.000 2.860 38 T HA 0.251 4.601 4.350 -0.000 0.000 0.299 38 T C -2.382 172.349 174.700 0.052 0.000 1.045 38 T CA -1.585 60.572 62.100 0.095 0.000 1.071 38 T CB 0.468 69.417 68.868 0.135 0.000 0.985 38 T HN 0.301 nan 8.240 nan 0.000 0.537 39 P HA 0.253 nan 4.420 nan 0.000 0.262 39 P C 1.154 178.445 177.300 -0.016 0.000 1.182 39 P CA 1.198 64.269 63.100 -0.047 0.000 0.761 39 P CB 0.070 31.701 31.700 -0.115 0.000 0.795 40 G N 2.855 111.640 108.800 -0.025 0.000 2.199 40 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.254 40 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.254 40 G C 1.205 176.148 174.900 0.071 0.000 0.982 40 G CA 0.475 45.606 45.100 0.052 0.000 0.632 40 G HN 0.656 nan 8.290 nan 0.000 0.529 41 A N -0.059 122.790 122.820 0.048 0.000 1.877 41 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 41 A C 2.223 179.821 177.584 0.024 0.000 1.186 41 A CA 2.389 54.444 52.037 0.030 0.000 0.620 41 A CB -0.436 18.565 19.000 0.002 0.000 0.822 41 A HN 0.598 nan 8.150 nan 0.000 0.443 42 Q N -0.047 119.763 119.800 0.016 0.000 2.096 42 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 42 Q C 2.185 178.189 176.000 0.007 0.000 0.982 42 Q CA 1.733 57.542 55.803 0.010 0.000 0.850 42 Q CB -0.340 28.398 28.738 0.001 0.000 0.901 42 Q HN 0.745 nan 8.270 nan 0.000 0.422 43 N N 0.106 118.816 118.700 0.016 0.000 2.039 43 N HA -0.150 4.590 4.740 -0.000 0.000 0.193 43 N C 1.604 177.130 175.510 0.027 0.000 1.044 43 N CA 1.687 54.748 53.050 0.019 0.000 0.847 43 N CB -0.255 38.252 38.487 0.033 0.000 1.030 43 N HN 0.265 nan 8.380 nan 0.000 0.422 44 A N 1.429 124.280 122.820 0.052 0.000 1.908 44 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 44 A C 2.568 180.190 177.584 0.064 0.000 1.181 44 A CA 1.140 53.219 52.037 0.070 0.000 0.627 44 A CB -0.790 18.272 19.000 0.104 0.000 0.818 44 A HN 0.384 nan 8.150 nan 0.000 0.445 45 L N -0.898 120.356 121.223 0.052 0.000 2.217 45 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 45 L C 2.550 179.363 176.870 -0.095 0.000 1.107 45 L CA 1.578 56.465 54.840 0.078 0.000 0.783 45 L CB -0.405 41.759 42.059 0.175 0.000 0.919 45 L HN 0.504 nan 8.230 nan 0.000 0.442 46 K N 0.929 121.274 120.400 -0.092 0.000 2.026 46 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 46 K C 2.192 178.707 176.600 -0.142 0.000 1.048 46 K CA 1.488 57.684 56.287 -0.151 0.000 0.929 46 K CB -0.120 32.325 32.500 -0.092 0.000 0.713 46 K HN 0.219 nan 8.250 nan 0.000 0.439 47 A N 1.330 124.111 122.820 -0.065 0.000 1.883 47 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 47 A C 2.165 179.725 177.584 -0.039 0.000 1.186 47 A CA 1.588 53.603 52.037 -0.036 0.000 0.624 47 A CB -0.691 18.312 19.000 0.005 0.000 0.822 47 A HN 0.350 nan 8.150 nan 0.000 0.444 48 L N -1.448 119.765 121.223 -0.016 0.000 2.027 48 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 48 L C 2.824 179.632 176.870 -0.104 0.000 1.074 48 L CA 1.669 56.535 54.840 0.044 0.000 0.745 48 L CB -0.489 41.713 42.059 0.237 0.000 0.898 48 L HN 0.436 nan 8.230 nan 0.000 0.433 49 R N 0.271 120.485 120.500 -0.476 0.000 2.081 49 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 49 R C 1.868 177.957 176.300 -0.350 0.000 1.131 49 R CA 1.835 57.454 56.100 -0.802 0.000 0.960 49 R CB -0.123 29.302 30.300 -1.459 0.000 0.856 49 R HN 0.296 nan 8.270 nan 0.000 0.436 50 D N 0.510 120.759 120.400 -0.251 0.000 2.149 50 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 50 D C 1.802 178.058 176.300 -0.073 0.000 0.990 50 D CA 1.221 55.138 54.000 -0.138 0.000 0.839 50 D CB -0.156 40.581 40.800 -0.104 0.000 0.948 50 D HN 0.389 nan 8.370 nan 0.000 0.460 51 Q N -0.089 119.683 119.800 -0.047 0.000 2.364 51 Q HA 0.166 4.506 4.340 -0.000 0.000 0.207 51 Q C 1.055 177.071 176.000 0.026 0.000 0.970 51 Q CA 0.606 56.412 55.803 0.004 0.000 0.888 51 Q CB 0.150 28.910 28.738 0.036 0.000 0.951 51 Q HN 0.275 nan 8.270 nan 0.000 0.469 55 C N 1.371 120.773 119.300 0.171 0.000 2.626 55 C HA 0.995 5.455 4.460 -0.000 0.000 0.310 55 C C -0.038 174.971 174.990 0.032 0.000 1.191 55 C CA -0.366 58.745 59.018 0.155 0.000 1.517 55 C CB 1.561 29.418 27.740 0.195 0.000 2.102 55 C HN 0.866 nan 8.230 nan 0.000 0.479 56 A N 2.524 125.392 122.820 0.079 0.000 2.454 56 A HA 0.963 5.282 4.320 -0.000 0.000 0.302 56 A C -1.091 176.571 177.584 0.131 0.000 1.079 56 A CA -0.523 51.509 52.037 -0.008 0.000 0.731 56 A CB 1.145 20.101 19.000 -0.072 0.000 1.299 56 A HN 1.055 nan 8.150 nan 0.000 0.413 57 W N 1.146 122.455 121.300 0.015 0.000 2.516 57 W HA 0.779 5.439 4.660 -0.000 0.000 0.343 57 W C -1.770 174.788 176.519 0.064 0.000 1.094 57 W CA -1.050 56.329 57.345 0.056 0.000 1.250 57 W CB 0.544 30.005 29.460 0.002 0.000 1.308 57 W HN 0.454 nan 8.180 nan 0.000 0.588 58 I N 2.722 123.560 120.570 0.446 0.000 2.545 58 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 58 I C -0.500 175.982 176.117 0.610 0.000 1.040 58 I CA -0.279 61.229 61.300 0.348 0.000 1.068 58 I CB 2.111 40.232 38.000 0.201 0.000 1.251 58 I HN 0.416 nan 8.210 nan 0.000 0.424 59 D N 3.011 123.792 120.400 0.635 0.000 2.677 59 D HA 0.238 4.878 4.640 -0.000 0.000 0.298 59 D C -0.505 175.968 176.300 0.289 0.000 1.250 59 D CA -0.197 54.159 54.000 0.593 0.000 0.888 59 D CB 2.218 43.296 40.800 0.464 0.000 1.397 59 D HN 0.753 nan 8.370 nan 0.000 0.461 60 E N 0.003 120.178 120.200 -0.042 0.000 2.572 60 E HA 0.238 4.588 4.350 -0.000 0.000 0.220 60 E C 0.276 176.775 176.600 -0.169 0.000 0.945 60 E CA -0.254 55.937 56.400 -0.347 0.000 1.070 60 E CB 0.454 29.566 29.700 -0.980 0.000 1.090 60 E HN 0.182 nan 8.360 nan 0.000 0.506 61 L N 2.608 123.802 121.223 -0.049 0.000 2.499 61 L HA 0.181 4.521 4.340 -0.000 0.000 0.281 61 L C -1.912 174.955 176.870 -0.004 0.000 1.234 61 L CA -1.722 53.103 54.840 -0.024 0.000 0.839 61 L CB -0.234 41.829 42.059 0.006 0.000 1.104 61 L HN -0.036 nan 8.230 nan 0.000 0.500 62 P HA -0.081 nan 4.420 nan 0.000 0.267 62 P C 0.444 177.761 177.300 0.030 0.000 1.201 62 P CA -0.087 63.014 63.100 0.002 0.000 0.775 62 P CB 0.459 32.157 31.700 -0.003 0.000 0.854 63 E N 2.432 122.656 120.200 0.039 0.000 2.130 63 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 63 E C 1.700 178.327 176.600 0.045 0.000 0.998 63 E CA 1.922 58.359 56.400 0.062 0.000 0.806 63 E CB -0.440 29.291 29.700 0.052 0.000 0.738 63 E HN 0.468 nan 8.360 nan 0.000 0.459 64 A N 0.659 123.495 122.820 0.026 0.000 2.024 64 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 64 A C 2.330 179.921 177.584 0.012 0.000 1.164 64 A CA 1.323 53.370 52.037 0.016 0.000 0.643 64 A CB -0.343 18.662 19.000 0.009 0.000 0.806 64 A HN 0.314 nan 8.150 nan 0.000 0.451 65 L N -0.937 120.295 121.223 0.014 0.000 2.269 65 L HA -0.022 4.318 4.340 -0.000 0.000 0.200 65 L C 2.846 179.708 176.870 -0.014 0.000 1.069 65 L CA 1.092 55.937 54.840 0.008 0.000 0.804 65 L CB -0.422 41.647 42.059 0.018 0.000 0.987 65 L HN 0.490 nan 8.230 nan 0.000 0.468 66 S N -1.407 114.291 115.700 -0.004 0.000 2.428 66 S HA -0.113 4.357 4.470 -0.000 0.000 0.230 66 S C 1.879 176.421 174.600 -0.096 0.000 1.014 66 S CA 1.232 59.385 58.200 -0.079 0.000 0.957 66 S CB -0.563 62.660 63.200 0.038 0.000 0.784 66 S HN 0.256 nan 8.310 nan 0.000 0.499 67 T N 3.756 118.324 114.554 0.024 0.000 2.674 67 T HA 0.001 4.351 4.350 -0.000 0.000 0.265 67 T C -0.577 174.110 174.700 -0.022 0.000 1.039 67 T CA 1.718 63.844 62.100 0.043 0.000 1.150 67 T CB -1.446 67.464 68.868 0.070 0.000 0.864 67 T HN 0.415 nan 8.240 nan 0.000 0.427 68 P HA 0.044 nan 4.420 nan 0.000 0.217 68 P C 1.568 178.819 177.300 -0.080 0.000 1.150 68 P CA 0.778 63.853 63.100 -0.042 0.000 0.832 68 P CB -0.224 31.457 31.700 -0.031 0.000 0.787 69 L N -0.970 120.183 121.223 -0.116 0.000 2.127 69 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 69 L C 2.195 178.903 176.870 -0.271 0.000 1.089 69 L CA 1.531 56.268 54.840 -0.172 0.000 0.757 69 L CB -0.938 40.997 42.059 -0.206 0.000 0.899 69 L HN -0.021 nan 8.230 nan 0.000 0.434 70 A N -0.584 122.029 122.820 -0.346 0.000 2.238 70 A HA 0.155 4.475 4.320 -0.000 0.000 0.208 70 A C 2.433 179.912 177.584 -0.174 0.000 1.177 70 A CA 0.886 52.675 52.037 -0.413 0.000 0.804 70 A CB -0.341 18.369 19.000 -0.483 0.000 0.823 70 A HN 0.366 nan 8.150 nan 0.000 0.482 71 A N 1.810 124.566 122.820 -0.106 0.000 1.896 71 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 71 A C 0.406 177.973 177.584 -0.027 0.000 1.206 71 A CA 2.091 54.101 52.037 -0.044 0.000 0.647 71 A CB -1.610 17.371 19.000 -0.032 0.000 0.828 71 A HN 0.523 nan 8.150 nan 0.000 0.455 72 P HA -0.004 nan 4.420 nan 0.000 0.242 72 P C 0.816 178.133 177.300 0.029 0.000 1.197 72 P CA 1.681 64.778 63.100 -0.005 0.000 0.765 72 P CB -0.080 31.608 31.700 -0.020 0.000 0.936 73 V N -3.351 116.544 119.914 -0.031 0.000 3.502 73 V HA 0.177 4.297 4.120 -0.000 0.000 0.288 73 V C 1.493 177.522 176.094 -0.108 0.000 1.461 73 V CA 0.494 62.754 62.300 -0.066 0.000 1.029 73 V CB -0.998 30.693 31.823 -0.221 0.000 0.843 73 V HN 0.031 nan 8.190 nan 0.000 0.438 74 N N 0.436 119.131 118.700 -0.009 0.000 2.571 74 N HA -0.116 4.624 4.740 -0.000 0.000 0.189 74 N C 1.020 176.574 175.510 0.074 0.000 1.154 74 N CA 1.298 54.370 53.050 0.037 0.000 0.907 74 N CB -0.658 37.876 38.487 0.078 0.000 0.977 74 N HN 0.467 nan 8.380 nan 0.000 0.449 75 D N -0.250 120.236 120.400 0.143 0.000 2.178 75 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 75 D C 0.481 176.959 176.300 0.297 0.000 0.980 75 D CA 0.945 55.075 54.000 0.217 0.000 0.842 75 D CB 0.078 41.041 40.800 0.272 0.000 0.948 75 D HN 0.582 nan 8.370 nan 0.000 0.472 79 A N 4.338 126.886 122.820 -0.453 0.000 2.347 79 A HA 0.763 5.083 4.320 -0.000 0.000 0.287 79 A C 0.641 177.774 177.584 -0.753 0.000 1.199 79 A CA 0.000 51.385 52.037 -1.086 0.000 0.851 79 A CB 0.271 18.892 19.000 -0.631 0.000 1.118 79 A HN 1.057 nan 8.150 nan 0.000 0.525 80 A N 5.038 127.388 122.820 -0.784 0.000 2.511 80 A HA 0.522 4.842 4.320 -0.000 0.000 0.242 80 A C -2.030 175.371 177.584 -0.305 0.000 1.069 80 A CA -0.879 50.928 52.037 -0.383 0.000 0.763 80 A CB -0.567 18.289 19.000 -0.240 0.000 1.001 80 A HN 0.666 nan 8.150 nan 0.000 0.498 81 P HA 0.173 nan 4.420 nan 0.000 0.271 81 P C -0.120 177.138 177.300 -0.070 0.000 1.216 81 P CA -0.330 62.703 63.100 -0.111 0.000 0.776 81 P CB 0.418 32.082 31.700 -0.061 0.000 0.881 82 R N 3.987 124.455 120.500 -0.054 0.000 2.489 82 R HA 0.192 4.532 4.340 -0.000 0.000 0.287 82 R C -1.811 174.485 176.300 -0.008 0.000 1.053 82 R CA -1.140 54.945 56.100 -0.024 0.000 1.036 82 R CB -0.178 30.106 30.300 -0.027 0.000 0.966 82 R HN 0.424 nan 8.270 nan 0.000 0.432 83 P HA 0.145 nan 4.420 nan 0.000 0.279 83 P C -0.072 177.227 177.300 -0.001 0.000 1.252 83 P CA -0.490 62.622 63.100 0.020 0.000 0.811 83 P CB 1.273 33.002 31.700 0.048 0.000 1.035 84 T N -0.042 114.516 114.554 0.008 0.000 2.777 84 T HA 0.016 4.366 4.350 -0.000 0.000 0.266 84 T C 1.045 175.740 174.700 -0.007 0.000 1.040 84 T CA 1.346 63.445 62.100 -0.002 0.000 1.141 84 T CB -0.394 68.479 68.868 0.008 0.000 0.868 84 T HN 0.658 nan 8.240 nan 0.000 0.444 85 A N 1.535 124.360 122.820 0.008 0.000 2.252 85 A HA 0.675 4.995 4.320 -0.000 0.000 0.309 85 A C 0.738 178.325 177.584 0.006 0.000 1.285 85 A CA -0.590 51.450 52.037 0.005 0.000 0.900 85 A CB 0.403 19.415 19.000 0.020 0.000 1.157 85 A HN 0.379 nan 8.150 nan 0.000 0.536 86 G N 1.154 109.939 108.800 -0.026 0.000 2.588 86 G HA2 0.443 4.403 3.960 -0.000 0.000 0.281 86 G HA3 0.443 4.403 3.960 -0.000 0.000 0.281 86 G C -0.194 174.752 174.900 0.078 0.000 1.236 86 G CA -0.771 44.288 45.100 -0.067 0.000 0.969 86 G HN 0.671 nan 8.290 nan 0.000 0.504 87 W N -0.381 120.891 121.300 -0.048 0.000 2.209 87 W HA 0.264 4.924 4.660 0.000 0.000 0.344 87 W C -1.376 175.110 176.519 -0.054 0.000 1.285 87 W CA -1.726 55.583 57.345 -0.060 0.000 1.267 87 W CB -0.462 28.968 29.460 -0.051 0.000 1.167 87 W HN 0.306 nan 8.180 nan 0.000 0.574 88 P HA -0.045 nan 4.420 nan 0.000 0.257 88 P C 0.177 177.474 177.300 -0.004 0.000 1.325 88 P CA 0.230 63.377 63.100 0.077 0.000 0.850 88 P CB 0.358 32.067 31.700 0.016 0.000 1.324 89 Q N 1.615 121.424 119.800 0.016 0.000 2.349 89 Q HA 0.013 4.353 4.340 -0.000 0.000 0.287 89 Q C -1.230 174.670 176.000 -0.166 0.000 1.044 89 Q CA -0.893 54.874 55.803 -0.060 0.000 0.918 89 Q CB 0.162 28.889 28.738 -0.019 0.000 1.242 89 Q HN 0.214 nan 8.270 nan 0.000 0.405 90 P HA -0.141 nan 4.420 nan 0.000 0.226 90 P C 0.004 176.900 177.300 -0.672 0.000 1.153 90 P CA 0.818 63.462 63.100 -0.761 0.000 0.777 90 P CB 0.435 31.229 31.700 -1.511 0.000 0.794 91 D N 1.292 121.515 120.400 -0.296 0.000 2.133 91 D HA -0.211 4.429 4.640 -0.000 0.000 0.192 91 D C 2.245 178.562 176.300 0.028 0.000 1.001 91 D CA 2.136 56.128 54.000 -0.013 0.000 0.844 91 D CB -1.041 39.794 40.800 0.058 0.000 0.944 91 D HN 0.123 nan 8.370 nan 0.000 0.447 92 A N -0.026 122.819 122.820 0.042 0.000 1.917 92 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 92 A C 2.403 180.007 177.584 0.032 0.000 1.182 92 A CA 1.651 53.752 52.037 0.107 0.000 0.633 92 A CB -0.971 18.213 19.000 0.307 0.000 0.819 92 A HN 0.427 nan 8.150 nan 0.000 0.448 93 C N -2.398 116.856 119.300 -0.076 0.000 2.486 93 C HA 0.027 4.487 4.460 -0.000 0.000 0.279 93 C C 1.477 176.517 174.990 0.083 0.000 1.302 93 C CA -1.049 57.928 59.018 -0.069 0.000 1.720 93 C CB -1.161 26.468 27.740 -0.187 0.000 2.030 93 C HN 0.694 nan 8.230 nan 0.000 0.490 100 L N 1.023 122.250 121.223 0.006 0.000 2.611 100 L HA 0.195 4.535 4.340 -0.000 0.000 0.229 100 L C 0.232 177.118 176.870 0.027 0.000 1.137 100 L CA 0.161 55.014 54.840 0.021 0.000 0.901 100 L CB -0.156 41.923 42.059 0.033 0.000 1.098 100 L HN 0.467 nan 8.230 nan 0.000 0.456 101 N N -0.304 118.408 118.700 0.019 0.000 2.725 101 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 101 N C 0.026 175.549 175.510 0.021 0.000 1.103 101 N CA 0.304 53.364 53.050 0.017 0.000 0.707 101 N CB -1.565 36.932 38.487 0.017 0.000 1.043 101 N HN 0.062 nan 8.380 nan 0.000 0.553 102 V N 1.395 121.325 119.914 0.028 0.000 2.673 102 V HA -0.022 4.098 4.120 -0.000 0.000 0.303 102 V C 1.806 177.911 176.094 0.019 0.000 1.046 102 V CA 1.101 63.421 62.300 0.033 0.000 1.126 102 V CB 1.528 33.380 31.823 0.048 0.000 0.934 102 V HN 0.571 nan 8.190 nan 0.000 0.487 103 S N 3.217 118.928 115.700 0.019 0.000 2.486 103 S HA 0.186 4.656 4.470 -0.000 0.000 0.220 103 S C 0.451 175.052 174.600 0.003 0.000 1.011 103 S CA -0.172 58.032 58.200 0.007 0.000 0.921 103 S CB 0.260 63.465 63.200 0.007 0.000 0.785 103 S HN 0.748 nan 8.310 nan 0.000 0.517 104 Q N -0.224 119.585 119.800 0.016 0.000 2.315 104 Q HA 0.536 4.876 4.340 -0.000 0.000 0.273 104 Q C -0.081 175.943 176.000 0.040 0.000 1.053 104 Q CA -0.520 55.293 55.803 0.017 0.000 0.817 104 Q CB 1.871 30.620 28.738 0.019 0.000 1.326 104 Q HN 0.114 nan 8.270 nan 0.000 0.423 105 L N 1.345 122.591 121.223 0.038 0.000 2.079 105 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 105 L C 0.489 177.420 176.870 0.103 0.000 1.081 105 L CA 1.675 56.561 54.840 0.077 0.000 0.752 105 L CB -0.115 41.987 42.059 0.071 0.000 0.896 105 L HN 0.814 nan 8.230 nan 0.000 0.433 106 E N -0.640 119.609 120.200 0.082 0.000 2.558 106 E HA 0.192 4.542 4.350 -0.000 0.000 0.255 106 E C 1.108 177.794 176.600 0.144 0.000 0.968 106 E CA 0.724 57.190 56.400 0.109 0.000 0.939 106 E CB -0.173 29.568 29.700 0.070 0.000 0.921 106 E HN 0.538 nan 8.360 nan 0.000 0.477 107 G N 3.344 112.297 108.800 0.256 0.000 2.199 107 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.254 107 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.254 107 G C 0.328 175.440 174.900 0.354 0.000 0.982 107 G CA 0.038 45.288 45.100 0.250 0.000 0.632 107 G HN 0.667 nan 8.290 nan 0.000 0.529 108 C N 0.703 120.176 119.300 0.288 0.000 2.662 108 C HA 0.580 5.040 4.460 -0.000 0.000 0.420 108 C C 0.987 176.119 174.990 0.236 0.000 1.314 108 C CA -0.166 58.986 59.018 0.223 0.000 1.963 108 C CB 0.748 28.581 27.740 0.154 0.000 2.686 108 C HN 0.465 nan 8.230 nan 0.000 0.609 109 V N 4.180 124.153 119.914 0.099 0.000 2.735 109 V HA 0.568 4.688 4.120 -0.000 0.000 0.310 109 V C -0.485 175.547 176.094 -0.103 0.000 1.061 109 V CA -0.612 61.700 62.300 0.020 0.000 0.913 109 V CB 1.715 33.445 31.823 -0.155 0.000 1.005 109 V HN 0.668 nan 8.190 nan 0.000 0.428 110 L N 5.016 126.183 121.223 -0.093 0.000 2.341 110 L HA 0.766 5.106 4.340 -0.000 0.000 0.278 110 L C -0.979 175.768 176.870 -0.205 0.000 1.005 110 L CA 0.093 54.830 54.840 -0.173 0.000 0.818 110 L CB 1.365 43.344 42.059 -0.133 0.000 1.259 110 L HN 0.557 nan 8.230 nan 0.000 0.418 111 I N 4.433 124.818 120.570 -0.308 0.000 2.378 111 I HA 0.736 4.906 4.170 -0.000 0.000 0.291 111 I C -0.043 176.003 176.117 -0.118 0.000 0.992 111 I CA 0.075 61.239 61.300 -0.227 0.000 1.154 111 I CB 1.807 39.615 38.000 -0.320 0.000 1.315 111 I HN 0.666 nan 8.210 nan 0.000 0.448 112 S N 2.759 118.399 115.700 -0.101 0.000 2.567 112 S HA 0.635 5.105 4.470 -0.000 0.000 0.270 112 S C 0.217 174.749 174.600 -0.112 0.000 1.152 112 S CA -0.202 57.939 58.200 -0.099 0.000 0.835 112 S CB 1.432 64.529 63.200 -0.171 0.000 1.115 112 S HN 0.783 nan 8.310 nan 0.000 0.459 113 G N 0.993 109.724 108.800 -0.115 0.000 3.277 113 G HA2 0.201 4.161 3.960 -0.000 0.000 0.243 113 G HA3 0.201 4.161 3.960 -0.000 0.000 0.243 113 G C -0.263 174.561 174.900 -0.126 0.000 1.107 113 G CA -0.074 44.945 45.100 -0.135 0.000 0.771 113 G HN 0.599 nan 8.290 nan 0.000 0.544 114 D N 0.598 120.924 120.400 -0.124 0.000 2.329 114 D HA 0.279 4.919 4.640 -0.000 0.000 0.232 114 D C -1.634 174.594 176.300 -0.120 0.000 1.088 114 D CA -2.010 51.934 54.000 -0.093 0.000 0.835 114 D CB 2.577 43.347 40.800 -0.050 0.000 1.078 114 D HN -0.095 nan 8.370 nan 0.000 0.495 115 P HA -0.054 nan 4.420 nan 0.000 0.218 115 P C 1.181 178.431 177.300 -0.082 0.000 1.148 115 P CA 0.974 64.026 63.100 -0.080 0.000 0.822 115 P CB 0.408 32.080 31.700 -0.046 0.000 0.784 116 R N -1.161 119.321 120.500 -0.030 0.000 2.073 116 R HA -0.032 4.308 4.340 -0.000 0.000 0.229 116 R C 2.169 178.359 176.300 -0.183 0.000 1.120 116 R CA 0.846 56.964 56.100 0.029 0.000 0.967 116 R CB -1.147 29.311 30.300 0.264 0.000 0.862 116 R HN 0.157 nan 8.270 nan 0.000 0.436 117 L N 1.128 122.028 121.223 -0.538 0.000 2.056 117 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 117 L C 1.879 178.407 176.870 -0.570 0.000 1.078 117 L CA 1.552 55.738 54.840 -1.090 0.000 0.749 117 L CB -0.379 40.775 42.059 -1.507 0.000 0.901 117 L HN 0.106 nan 8.230 nan 0.000 0.433 118 L N -0.688 120.320 121.223 -0.359 0.000 2.043 118 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 118 L C 2.685 179.432 176.870 -0.206 0.000 1.075 118 L CA 1.609 56.305 54.840 -0.241 0.000 0.752 118 L CB -0.683 41.268 42.059 -0.180 0.000 0.891 118 L HN 0.381 nan 8.230 nan 0.000 0.432 119 Q N -0.283 119.406 119.800 -0.185 0.000 2.096 119 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 119 Q C 2.417 178.314 176.000 -0.171 0.000 0.982 119 Q CA 2.169 57.886 55.803 -0.144 0.000 0.850 119 Q CB -0.360 28.321 28.738 -0.094 0.000 0.901 119 Q HN 0.374 nan 8.270 nan 0.000 0.422 120 S N -1.097 114.464 115.700 -0.232 0.000 2.359 120 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 120 S C 1.910 176.342 174.600 -0.280 0.000 1.035 120 S CA 1.571 59.613 58.200 -0.264 0.000 1.018 120 S CB -0.866 62.123 63.200 -0.351 0.000 0.876 120 S HN 0.635 nan 8.310 nan 0.000 0.448 121 G N 1.348 109.992 108.800 -0.260 0.000 2.418 121 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.217 121 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.217 121 G C 1.466 176.286 174.900 -0.133 0.000 1.158 121 G CA 0.863 45.847 45.100 -0.192 0.000 0.771 121 G HN 0.520 nan 8.290 nan 0.000 0.545 122 L N 0.504 121.655 121.223 -0.120 0.000 2.017 122 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 122 L C 2.708 179.520 176.870 -0.097 0.000 1.073 122 L CA 0.986 55.775 54.840 -0.084 0.000 0.745 122 L CB -0.466 41.533 42.059 -0.100 0.000 0.894 122 L HN 0.118 nan 8.230 nan 0.000 0.432 123 N N 0.371 118.988 118.700 -0.139 0.000 2.223 123 N HA -0.144 4.596 4.740 -0.000 0.000 0.185 123 N C 1.690 177.080 175.510 -0.200 0.000 1.016 123 N CA 1.488 54.447 53.050 -0.152 0.000 0.863 123 N CB -0.256 38.123 38.487 -0.181 0.000 0.983 123 N HN 0.315 nan 8.380 nan 0.000 0.429 124 A N -0.407 122.233 122.820 -0.301 0.000 2.206 124 A HA 0.376 4.696 4.320 -0.000 0.000 0.211 124 A C 1.491 179.133 177.584 0.097 0.000 1.158 124 A CA 0.976 52.776 52.037 -0.394 0.000 0.761 124 A CB -0.289 18.308 19.000 -0.671 0.000 0.801 124 A HN 0.338 nan 8.150 nan 0.000 0.473 125 G N -2.003 106.814 108.800 0.027 0.000 2.141 125 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.231 125 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.231 125 G C -0.073 174.823 174.900 -0.006 0.000 0.984 125 G CA 0.184 45.311 45.100 0.046 0.000 0.660 125 G HN 0.338 nan 8.290 nan 0.000 0.525 126 L N -0.511 120.711 121.223 -0.002 0.000 2.439 126 L HA 0.696 5.036 4.340 -0.000 0.000 0.259 126 L C 0.932 177.773 176.870 -0.047 0.000 1.129 126 L CA -0.751 54.096 54.840 0.012 0.000 0.803 126 L CB 0.281 42.366 42.059 0.044 0.000 1.161 126 L HN 0.219 nan 8.230 nan 0.000 0.462 127 W N 0.346 121.611 121.300 -0.058 0.000 2.158 127 W HA 0.391 5.051 4.660 -0.000 0.000 0.339 127 W C 0.216 176.751 176.519 0.027 0.000 1.294 127 W CA -0.052 57.195 57.345 -0.164 0.000 1.231 127 W CB 0.585 29.957 29.460 -0.147 0.000 1.143 127 W HN 0.467 nan 8.180 nan 0.000 0.571 128 T N 0.839 115.705 114.554 0.520 0.000 2.886 128 T HA 0.744 5.094 4.350 -0.000 0.000 0.292 128 T C -0.946 173.863 174.700 0.182 0.000 1.012 128 T CA -0.873 61.376 62.100 0.249 0.000 0.982 128 T CB 1.212 70.158 68.868 0.130 0.000 1.018 128 T HN 0.282 nan 8.240 nan 0.000 0.451 129 I N 2.093 122.676 120.570 0.021 0.000 2.436 129 I HA 0.590 4.760 4.170 -0.000 0.000 0.289 129 I C 0.763 176.830 176.117 -0.084 0.000 1.010 129 I CA -0.915 60.368 61.300 -0.029 0.000 1.098 129 I CB 1.931 39.887 38.000 -0.073 0.000 1.266 129 I HN 0.960 nan 8.210 nan 0.000 0.434 130 G N 6.547 115.274 108.800 -0.120 0.000 2.412 130 G HA2 0.718 4.677 3.960 -0.000 0.000 0.318 130 G HA3 0.718 4.677 3.960 -0.000 0.000 0.318 130 G C -0.855 173.962 174.900 -0.139 0.000 1.146 130 G CA -0.545 44.462 45.100 -0.155 0.000 0.882 130 G HN 0.438 nan 8.290 nan 0.000 0.501 131 L N 1.478 122.624 121.223 -0.129 0.000 2.305 131 L HA 0.422 4.762 4.340 -0.000 0.000 0.284 131 L C 1.158 177.947 176.870 -0.135 0.000 1.013 131 L CA -0.945 53.827 54.840 -0.113 0.000 0.819 131 L CB 2.128 44.130 42.059 -0.096 0.000 1.227 131 L HN 0.676 nan 8.230 nan 0.000 0.417 132 A N 1.571 124.329 122.820 -0.103 0.000 2.178 132 A HA 0.078 4.397 4.320 -0.000 0.000 0.211 132 A C 1.724 179.244 177.584 -0.106 0.000 1.157 132 A CA 0.719 52.710 52.037 -0.077 0.000 0.780 132 A CB 0.102 19.094 19.000 -0.012 0.000 0.828 132 A HN 0.712 nan 8.150 nan 0.000 0.476 133 S N -1.483 114.086 115.700 -0.219 0.000 2.599 133 S HA -0.037 4.433 4.470 -0.000 0.000 0.236 133 S C 1.612 175.585 174.600 -1.046 0.000 1.077 133 S CA 0.725 58.612 58.200 -0.521 0.000 0.906 133 S CB -0.040 63.015 63.200 -0.242 0.000 0.804 133 S HN 0.944 nan 8.310 nan 0.000 0.497 134 C N 1.790 120.570 119.300 -0.867 0.000 2.906 134 C HA 0.660 5.120 4.460 -0.000 0.000 0.274 134 C C 1.307 175.827 174.990 -0.783 0.000 1.257 134 C CA -0.846 57.378 59.018 -1.324 0.000 1.695 134 C CB -1.301 25.978 27.740 -0.768 0.000 1.958 134 C HN 0.361 nan 8.230 nan 0.000 0.619 135 G N 1.282 109.779 108.800 -0.506 0.000 2.557 135 G HA2 0.548 4.508 3.960 -0.000 0.000 0.302 135 G HA3 0.548 4.508 3.960 -0.000 0.000 0.302 135 G C -1.275 173.478 174.900 -0.246 0.000 1.311 135 G CA -0.759 44.160 45.100 -0.302 0.000 1.030 135 G HN 0.117 nan 8.290 nan 0.000 0.509 136 P HA -0.048 nan 4.420 nan 0.000 0.223 136 P C 1.821 179.076 177.300 -0.076 0.000 1.151 136 P CA 0.702 63.743 63.100 -0.098 0.000 0.787 136 P CB 0.237 31.907 31.700 -0.049 0.000 0.788 137 L N -1.133 120.042 121.223 -0.080 0.000 2.201 137 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 137 L C 2.636 179.489 176.870 -0.028 0.000 1.105 137 L CA 1.152 55.964 54.840 -0.046 0.000 0.775 137 L CB -0.738 41.293 42.059 -0.047 0.000 0.913 137 L HN 0.073 nan 8.230 nan 0.000 0.440 138 C N -0.826 118.430 119.300 -0.072 0.000 2.564 138 C HA 0.256 4.716 4.460 -0.000 0.000 0.281 138 C C 1.893 176.878 174.990 -0.008 0.000 1.314 138 C CA 0.316 59.323 59.018 -0.017 0.000 1.706 138 C CB -0.863 26.784 27.740 -0.155 0.000 2.109 138 C HN 0.714 nan 8.230 nan 0.000 0.502 139 G N 0.836 109.574 108.800 -0.103 0.000 2.225 139 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.267 139 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.267 139 G C -0.201 174.704 174.900 0.009 0.000 1.024 139 G CA 0.219 45.282 45.100 -0.062 0.000 0.784 139 G HN 0.549 nan 8.290 nan 0.000 0.507 140 L N 0.997 122.254 121.223 0.056 0.000 2.329 140 L HA 0.587 4.927 4.340 -0.000 0.000 0.279 140 L C 1.252 178.285 176.870 0.271 0.000 1.014 140 L CA -0.527 54.434 54.840 0.202 0.000 0.814 140 L CB 1.849 44.138 42.059 0.383 0.000 1.257 140 L HN 0.373 nan 8.230 nan 0.000 0.424 141 S N 1.994 117.829 115.700 0.225 0.000 2.580 141 S HA 0.158 4.627 4.470 -0.000 0.000 0.266 141 S C -1.884 172.890 174.600 0.291 0.000 1.354 141 S CA -0.832 57.510 58.200 0.237 0.000 1.008 141 S CB 0.621 63.906 63.200 0.142 0.000 0.898 141 S HN 0.441 nan 8.310 nan 0.000 0.555 142 P HA -0.174 nan 4.420 nan 0.000 0.216 142 P C 1.954 179.273 177.300 0.033 0.000 1.154 142 P CA 2.055 65.091 63.100 -0.107 0.000 0.865 142 P CB -0.285 31.318 31.700 -0.162 0.000 0.789 143 S N -0.944 114.792 115.700 0.060 0.000 2.368 143 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 143 S C 2.042 176.695 174.600 0.088 0.000 1.030 143 S CA 1.101 59.335 58.200 0.057 0.000 0.999 143 S CB -1.334 61.894 63.200 0.046 0.000 0.844 143 S HN 0.212 nan 8.310 nan 0.000 0.459 144 Q N -0.247 119.635 119.800 0.136 0.000 2.079 144 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 144 Q C 1.974 178.095 176.000 0.201 0.000 0.974 144 Q CA 1.323 57.216 55.803 0.150 0.000 0.840 144 Q CB -0.307 28.531 28.738 0.167 0.000 0.898 144 Q HN 0.779 nan 8.270 nan 0.000 0.430 145 W N 1.672 123.022 121.300 0.083 0.000 2.338 145 W HA -0.241 4.419 4.660 -0.000 0.000 0.304 145 W C 1.511 178.043 176.519 0.022 0.000 1.212 145 W CA 1.606 59.011 57.345 0.101 0.000 1.264 145 W CB 0.086 29.670 29.460 0.206 0.000 1.142 145 W HN 0.266 nan 8.180 nan 0.000 0.512 146 Q N -0.147 119.715 119.800 0.103 0.000 2.230 146 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 146 Q C 2.338 178.304 176.000 -0.057 0.000 0.963 146 Q CA 1.507 57.298 55.803 -0.020 0.000 0.866 146 Q CB -0.371 28.370 28.738 0.004 0.000 0.931 146 Q HN 0.224 nan 8.270 nan 0.000 0.452 147 A N 0.203 123.007 122.820 -0.027 0.000 2.119 147 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 147 A C 0.849 178.393 177.584 -0.067 0.000 1.153 147 A CA 0.223 52.240 52.037 -0.033 0.000 0.692 147 A CB -0.241 18.757 19.000 -0.002 0.000 0.799 147 A HN 0.202 nan 8.150 nan 0.000 0.458 148 L N 0.529 121.680 121.223 -0.120 0.000 2.474 148 L HA 0.134 4.474 4.340 -0.000 0.000 0.259 148 L C 0.645 177.418 176.870 -0.162 0.000 1.232 148 L CA -0.494 54.249 54.840 -0.162 0.000 0.821 148 L CB 0.081 41.966 42.059 -0.290 0.000 1.108 148 L HN 0.563 nan 8.230 nan 0.000 0.495 149 N N -0.681 117.933 118.700 -0.142 0.000 2.447 149 N HA 0.140 4.880 4.740 -0.000 0.000 0.271 149 N C 0.243 175.661 175.510 -0.154 0.000 1.226 149 N CA -0.660 52.317 53.050 -0.121 0.000 0.980 149 N CB 0.228 38.668 38.487 -0.079 0.000 1.206 149 N HN 0.345 nan 8.380 nan 0.000 0.558 150 N N -0.125 118.507 118.700 -0.114 0.000 2.069 150 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 150 N C 1.565 177.016 175.510 -0.098 0.000 1.031 150 N CA 2.016 55.003 53.050 -0.105 0.000 0.852 150 N CB -1.033 37.419 38.487 -0.057 0.000 1.018 150 N HN 0.754 nan 8.380 nan 0.000 0.423 151 A N 1.056 123.832 122.820 -0.073 0.000 1.940 151 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 151 A C 2.102 179.644 177.584 -0.071 0.000 1.176 151 A CA 1.678 53.682 52.037 -0.055 0.000 0.631 151 A CB -0.563 18.414 19.000 -0.039 0.000 0.814 151 A HN 0.393 nan 8.150 nan 0.000 0.446 152 E N -0.880 119.255 120.200 -0.108 0.000 2.107 152 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 152 E C 2.372 178.852 176.600 -0.199 0.000 0.982 152 E CA 0.773 57.099 56.400 -0.124 0.000 0.809 152 E CB -0.116 29.502 29.700 -0.136 0.000 0.756 152 E HN 0.535 nan 8.360 nan 0.000 0.459 153 R N 0.647 120.947 120.500 -0.333 0.000 2.081 153 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 153 R C 2.332 178.563 176.300 -0.115 0.000 1.131 153 R CA 1.394 57.187 56.100 -0.511 0.000 0.960 153 R CB -0.137 29.768 30.300 -0.658 0.000 0.856 153 R HN 0.031 nan 8.270 nan 0.000 0.436 154 E N 1.105 121.274 120.200 -0.052 0.000 2.058 154 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 154 E C 1.919 178.546 176.600 0.046 0.000 0.997 154 E CA 1.690 58.108 56.400 0.029 0.000 0.801 154 E CB -0.100 29.609 29.700 0.015 0.000 0.746 154 E HN 0.264 nan 8.360 nan 0.000 0.450 155 Q N -0.212 119.597 119.800 0.016 0.000 2.061 155 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 155 Q C 2.294 178.333 176.000 0.065 0.000 0.984 155 Q CA 1.863 57.684 55.803 0.031 0.000 0.846 155 Q CB -0.044 28.700 28.738 0.010 0.000 0.902 155 Q HN 0.193 nan 8.270 nan 0.000 0.421 156 R N -0.482 120.072 120.500 0.089 0.000 2.092 156 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 156 R C 2.464 178.889 176.300 0.209 0.000 1.119 156 R CA 1.275 57.477 56.100 0.171 0.000 0.970 156 R CB -0.098 30.367 30.300 0.275 0.000 0.864 156 R HN 0.202 nan 8.270 nan 0.000 0.440 157 R N 0.210 120.864 120.500 0.258 0.000 2.073 157 R HA -0.089 4.250 4.340 -0.000 0.000 0.234 157 R C 2.346 178.715 176.300 0.115 0.000 1.134 157 R CA 1.497 57.720 56.100 0.206 0.000 0.952 157 R CB -0.405 30.034 30.300 0.232 0.000 0.850 157 R HN 0.206 nan 8.270 nan 0.000 0.433 158 A N 1.103 123.985 122.820 0.103 0.000 1.908 158 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 158 A C 2.077 179.703 177.584 0.069 0.000 1.181 158 A CA 1.371 53.457 52.037 0.081 0.000 0.627 158 A CB -0.418 18.624 19.000 0.069 0.000 0.818 158 A HN 0.357 nan 8.150 nan 0.000 0.445 159 Q N -0.727 119.112 119.800 0.065 0.000 2.050 159 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 159 Q C 2.478 178.500 176.000 0.036 0.000 0.980 159 Q CA 1.458 57.291 55.803 0.050 0.000 0.840 159 Q CB -0.409 28.359 28.738 0.050 0.000 0.898 159 Q HN 0.677 nan 8.270 nan 0.000 0.424 160 A N 0.433 123.273 122.820 0.032 0.000 1.908 160 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 160 A C 2.250 179.810 177.584 -0.039 0.000 1.181 160 A CA 2.001 54.033 52.037 -0.009 0.000 0.627 160 A CB -1.006 17.982 19.000 -0.020 0.000 0.818 160 A HN 0.347 nan 8.150 nan 0.000 0.445 161 T N 0.537 115.079 114.554 -0.020 0.000 2.708 161 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 161 T C 1.814 176.518 174.700 0.007 0.000 1.037 161 T CA 1.524 63.590 62.100 -0.057 0.000 1.146 161 T CB -0.398 68.491 68.868 0.034 0.000 0.865 161 T HN 0.383 nan 8.240 nan 0.000 0.435 162 L N 0.354 121.628 121.223 0.084 0.000 2.046 162 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 162 L C 2.668 179.583 176.870 0.075 0.000 1.077 162 L CA 1.432 56.346 54.840 0.124 0.000 0.747 162 L CB -0.492 41.621 42.059 0.091 0.000 0.896 162 L HN 0.235 nan 8.230 nan 0.000 0.432 163 K N 0.199 120.612 120.400 0.022 0.000 2.063 163 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 163 K C 2.095 178.676 176.600 -0.032 0.000 1.048 163 K CA 1.226 57.512 56.287 -0.003 0.000 0.928 163 K CB -0.197 32.295 32.500 -0.014 0.000 0.713 163 K HN 0.244 nan 8.250 nan 0.000 0.442 164 L N -0.483 120.687 121.223 -0.088 0.000 2.056 164 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 164 L C 2.253 179.040 176.870 -0.139 0.000 1.078 164 L CA 1.134 55.880 54.840 -0.157 0.000 0.749 164 L CB -0.487 41.424 42.059 -0.248 0.000 0.901 164 L HN 0.156 nan 8.230 nan 0.000 0.433 165 Y N 0.116 120.393 120.300 -0.039 0.000 2.224 165 Y HA -0.192 4.359 4.550 0.000 0.000 0.289 165 Y C 2.956 178.824 175.900 -0.053 0.000 1.146 165 Y CA 1.076 59.149 58.100 -0.044 0.000 1.182 165 Y CB -0.684 37.762 38.460 -0.023 0.000 0.983 165 Y HN 0.100 nan 8.280 nan 0.000 0.524 166 S N -0.046 115.720 115.700 0.109 0.000 2.382 166 S HA -0.164 4.306 4.470 -0.000 0.000 0.228 166 S C 2.125 176.727 174.600 0.005 0.000 1.027 166 S CA 0.993 59.219 58.200 0.045 0.000 0.991 166 S CB -0.547 62.670 63.200 0.028 0.000 0.823 166 S HN 0.380 nan 8.310 nan 0.000 0.469 167 L N 0.236 121.448 121.223 -0.018 0.000 2.191 167 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 167 L C 1.863 178.691 176.870 -0.070 0.000 1.103 167 L CA 1.066 55.876 54.840 -0.050 0.000 0.769 167 L CB -0.520 41.495 42.059 -0.074 0.000 0.908 167 L HN 0.590 nan 8.230 nan 0.000 0.438 168 G N -1.128 107.632 108.800 -0.067 0.000 2.159 168 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.170 168 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.170 168 G C 0.139 174.889 174.900 -0.249 0.000 1.007 168 G CA -0.142 44.883 45.100 -0.125 0.000 0.672 168 G HN 0.029 nan 8.290 nan 0.000 0.507 169 V N 0.628 120.442 119.914 -0.166 0.000 2.872 169 V HA 0.194 4.314 4.120 -0.000 0.000 0.307 169 V C 1.781 177.816 176.094 -0.099 0.000 1.072 169 V CA 1.108 63.294 62.300 -0.190 0.000 1.148 169 V CB 0.858 32.581 31.823 -0.167 0.000 0.954 169 V HN 0.473 nan 8.190 nan 0.000 0.490 170 H N 0.729 119.895 119.070 0.160 0.000 2.448 170 H HA 0.176 4.732 4.556 -0.000 0.000 0.292 170 H C 0.521 176.044 175.328 0.324 0.000 1.035 170 H CA 0.963 57.178 56.048 0.278 0.000 1.349 170 H CB 0.366 30.382 29.762 0.424 0.000 1.425 170 H HN 0.613 nan 8.280 nan 0.000 0.539 171 S N -0.124 115.764 115.700 0.313 0.000 2.537 171 S HA 0.482 4.952 4.470 -0.000 0.000 0.270 171 S C -1.301 173.292 174.600 -0.010 0.000 1.142 171 S CA -0.920 57.424 58.200 0.240 0.000 0.870 171 S CB 2.737 66.032 63.200 0.159 0.000 1.112 171 S HN -0.077 nan 8.310 nan 0.000 0.466 172 V N 3.524 123.391 119.914 -0.078 0.000 2.604 172 V HA 0.684 4.804 4.120 -0.000 0.000 0.305 172 V C -0.359 175.696 176.094 -0.065 0.000 1.043 172 V CA -0.698 61.476 62.300 -0.210 0.000 0.888 172 V CB 1.329 32.856 31.823 -0.493 0.000 0.995 172 V HN 0.865 nan 8.190 nan 0.000 0.429 173 I N -0.660 119.861 120.570 -0.081 0.000 3.042 173 I HA 0.684 4.854 4.170 -0.000 0.000 0.310 173 I C 0.181 176.248 176.117 -0.083 0.000 1.117 173 I CA -0.742 60.511 61.300 -0.078 0.000 1.003 173 I CB 2.355 40.294 38.000 -0.102 0.000 1.228 173 I HN 0.304 nan 8.210 nan 0.000 0.443 174 D N 0.549 120.886 120.400 -0.105 0.000 2.194 174 D HA 0.032 4.672 4.640 -0.000 0.000 0.204 174 D C -0.095 176.240 176.300 0.058 0.000 0.964 174 D CA 1.756 55.755 54.000 -0.002 0.000 0.846 174 D CB -0.051 40.800 40.800 0.087 0.000 0.962 174 D HN 0.838 nan 8.370 nan 0.000 0.490 175 H N -4.581 114.513 119.070 0.039 0.000 2.950 175 H HA 0.292 4.848 4.556 0.000 0.000 0.307 175 H C 0.121 175.476 175.328 0.045 0.000 1.403 175 H CA -0.731 55.343 56.048 0.043 0.000 1.145 175 H CB 0.220 30.025 29.762 0.072 0.000 1.844 175 H HN -0.270 nan 8.280 nan 0.000 0.515 176 L N 0.570 121.925 121.223 0.220 0.000 2.353 176 L HA 0.004 4.344 4.340 -0.000 0.000 0.220 176 L C 2.357 179.340 176.870 0.188 0.000 1.133 176 L CA 1.412 56.352 54.840 0.166 0.000 0.798 176 L CB -0.552 41.598 42.059 0.151 0.000 0.922 176 L HN 1.000 nan 8.230 nan 0.000 0.445 177 G N -0.558 108.493 108.800 0.418 0.000 2.470 177 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.220 177 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.220 177 G C 1.378 176.350 174.900 0.120 0.000 1.121 177 G CA 0.299 45.590 45.100 0.318 0.000 0.766 177 G HN 0.290 nan 8.290 nan 0.000 0.553 178 E N -0.297 119.858 120.200 -0.075 0.000 2.479 178 E HA 0.106 4.456 4.350 -0.000 0.000 0.193 178 E C 2.102 178.671 176.600 -0.052 0.000 1.049 178 E CA -0.311 56.020 56.400 -0.114 0.000 0.870 178 E CB 0.346 29.891 29.700 -0.259 0.000 0.944 178 E HN 0.397 nan 8.360 nan 0.000 0.492 179 L N 1.464 122.683 121.223 -0.008 0.000 2.046 179 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 179 L C 2.214 179.068 176.870 -0.025 0.000 1.077 179 L CA 1.904 56.740 54.840 -0.006 0.000 0.747 179 L CB -0.204 41.892 42.059 0.062 0.000 0.896 179 L HN 0.019 nan 8.230 nan 0.000 0.432 180 E N -1.031 119.171 120.200 0.003 0.000 2.058 180 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 180 E C 2.147 178.745 176.600 -0.004 0.000 0.997 180 E CA 1.629 58.031 56.400 0.003 0.000 0.801 180 E CB -0.106 29.609 29.700 0.024 0.000 0.746 180 E HN 0.535 nan 8.360 nan 0.000 0.450 181 S N -0.373 115.326 115.700 -0.003 0.000 2.382 181 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 181 S C 2.060 176.652 174.600 -0.013 0.000 1.027 181 S CA 0.926 59.125 58.200 -0.002 0.000 0.991 181 S CB -0.424 62.776 63.200 -0.000 0.000 0.823 181 S HN 0.539 nan 8.310 nan 0.000 0.469 182 C N 1.691 120.971 119.300 -0.033 0.000 2.432 182 C HA 0.017 4.477 4.460 -0.000 0.000 0.277 182 C C 2.419 177.364 174.990 -0.075 0.000 1.249 182 C CA 0.576 59.567 59.018 -0.045 0.000 1.725 182 C CB -1.540 26.164 27.740 -0.059 0.000 2.028 182 C HN 0.567 nan 8.230 nan 0.000 0.477 183 L N 1.279 122.424 121.223 -0.130 0.000 2.042 183 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 183 L C 3.031 179.937 176.870 0.060 0.000 1.076 183 L CA 1.740 56.449 54.840 -0.218 0.000 0.749 183 L CB -0.787 41.018 42.059 -0.423 0.000 0.893 183 L HN 0.460 nan 8.230 nan 0.000 0.432 184 A N -0.333 122.521 122.820 0.057 0.000 1.940 184 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 184 A C 1.963 179.568 177.584 0.034 0.000 1.176 184 A CA 2.250 54.331 52.037 0.074 0.000 0.631 184 A CB -0.604 18.421 19.000 0.041 0.000 0.814 184 A HN 0.405 nan 8.150 nan 0.000 0.446 185 D N -0.518 119.887 120.400 0.009 0.000 2.149 185 D HA -0.034 4.606 4.640 -0.000 0.000 0.201 185 D C 1.719 177.994 176.300 -0.042 0.000 0.972 185 D CA 0.848 54.843 54.000 -0.007 0.000 0.835 185 D CB -0.166 40.636 40.800 0.003 0.000 0.966 185 D HN 0.480 nan 8.370 nan 0.000 0.476 186 I N 0.295 120.821 120.570 -0.073 0.000 2.286 186 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 186 I C 2.355 178.318 176.117 -0.258 0.000 1.115 186 I CA 0.939 62.089 61.300 -0.249 0.000 1.392 186 I CB -0.195 37.580 38.000 -0.375 0.000 1.065 186 I HN 0.012 nan 8.210 nan 0.000 0.418 187 A N 0.626 123.408 122.820 -0.063 0.000 1.902 187 A HA -0.222 4.097 4.320 -0.000 0.000 0.217 187 A C 2.236 179.728 177.584 -0.154 0.000 1.181 187 A CA 1.505 53.419 52.037 -0.205 0.000 0.623 187 A CB -0.762 18.139 19.000 -0.166 0.000 0.818 187 A HN 0.367 nan 8.150 nan 0.000 0.443 188 L N -0.088 121.084 121.223 -0.085 0.000 2.017 188 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 188 L C 2.459 179.303 176.870 -0.044 0.000 1.073 188 L CA 2.081 56.889 54.840 -0.053 0.000 0.745 188 L CB -0.706 41.337 42.059 -0.025 0.000 0.894 188 L HN 0.371 nan 8.230 nan 0.000 0.432 189 R N -0.828 119.642 120.500 -0.049 0.000 2.096 189 R HA -0.185 4.155 4.340 -0.000 0.000 0.240 189 R C 2.353 178.666 176.300 0.023 0.000 1.139 189 R CA 1.986 58.087 56.100 0.001 0.000 0.952 189 R CB -0.422 29.895 30.300 0.029 0.000 0.854 189 R HN 0.376 nan 8.270 nan 0.000 0.436 190 R N 0.155 120.617 120.500 -0.063 0.000 2.105 190 R HA -0.118 4.222 4.340 -0.000 0.000 0.239 190 R C 2.536 178.831 176.300 -0.007 0.000 1.135 190 R CA 1.742 57.838 56.100 -0.006 0.000 0.967 190 R CB -0.354 29.864 30.300 -0.136 0.000 0.861 190 R HN 0.321 nan 8.270 nan 0.000 0.442 191 S N 0.947 116.621 115.700 -0.044 0.000 2.419 191 S HA -0.118 4.351 4.470 -0.000 0.000 0.233 191 S C 1.446 176.043 174.600 -0.005 0.000 1.016 191 S CA 1.013 59.194 58.200 -0.033 0.000 0.974 191 S CB -0.002 63.172 63.200 -0.045 0.000 0.786 191 S HN 0.256 nan 8.310 nan 0.000 0.492 192 K N 0.657 121.064 120.400 0.011 0.000 2.437 192 K HA 0.339 4.659 4.320 -0.000 0.000 0.198 192 K C 1.151 177.775 176.600 0.041 0.000 1.024 192 K CA 0.334 56.635 56.287 0.024 0.000 1.148 192 K CB 0.023 32.540 32.500 0.028 0.000 0.860 192 K HN 0.537 nan 8.250 nan 0.000 0.515 193 G N 1.698 110.527 108.800 0.049 0.000 2.175 193 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 193 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 193 G C -0.177 174.779 174.900 0.095 0.000 0.982 193 G CA -0.172 44.964 45.100 0.059 0.000 0.641 193 G HN 0.426 nan 8.290 nan 0.000 0.527 194 E N 0.936 121.223 120.200 0.145 0.000 2.344 194 E HA 0.457 4.807 4.350 -0.000 0.000 0.270 194 E C 0.359 177.139 176.600 0.300 0.000 1.021 194 E CA 0.129 56.660 56.400 0.218 0.000 0.887 194 E CB 0.315 30.206 29.700 0.318 0.000 0.997 194 E HN 0.420 nan 8.360 nan 0.000 0.429 195 K N 4.141 124.598 120.400 0.095 0.000 2.295 195 K HA 0.444 4.764 4.320 -0.000 0.000 0.239 195 K C -2.339 173.918 176.600 -0.571 0.000 0.991 195 K CA -1.910 54.322 56.287 -0.092 0.000 0.845 195 K CB 1.305 33.765 32.500 -0.066 0.000 1.197 195 K HN 0.371 nan 8.250 nan 0.000 0.441 196 P HA 0.000 nan 4.420 nan 0.000 0.216 196 P CA 0.000 62.414 63.100 -1.143 0.000 0.800 196 P CB 0.000 31.122 31.700 -0.963 0.000 0.726