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 1y12_1_B DATA FIRST_RESID 2 DATA SEQUENCE AVDXFIKIGD VKGESKDKTH AEEIDVLAWS WGXSQSGSXH XXXXXXAGKV DATA SEQUENCE NVQDLSFTKY IDKSTPNLXX ACSSGKHYPQ AKLTIRKAGG ENQVEYLIIT DATA SEQUENCE LKEVLVSSVS TGGSGGEDRL TENVTLNFAQ VQVDYQPQKA DGAKDGGPVK DATA SEQUENCE YGWNIRQNVQ A 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.610 177.584 0.044 0.000 1.274 2 A CA 0.000 52.057 52.037 0.034 0.000 0.836 2 A CB 0.000 19.017 19.000 0.028 0.000 0.831 3 V N 0.396 120.351 119.914 0.069 0.000 2.872 3 V HA 0.411 4.528 4.120 -0.004 0.000 0.307 3 V C 0.033 176.137 176.094 0.017 0.000 1.072 3 V CA 0.163 62.521 62.300 0.097 0.000 1.148 3 V CB 0.392 32.345 31.823 0.217 0.000 0.954 3 V HN 0.762 nan 8.190 nan 0.000 0.490 7 I N 2.183 122.670 120.570 -0.138 0.000 2.569 7 I HA 0.443 4.611 4.170 -0.004 0.000 0.290 7 I C -1.459 174.545 176.117 -0.188 0.000 1.088 7 I CA -0.577 60.548 61.300 -0.292 0.000 1.047 7 I CB 1.797 39.412 38.000 -0.641 0.000 1.237 7 I HN 0.628 nan 8.210 nan 0.000 0.421 8 K N 8.195 128.493 120.400 -0.170 0.000 2.265 8 K HA 0.608 4.926 4.320 -0.004 0.000 0.267 8 K C -1.477 175.003 176.600 -0.200 0.000 0.994 8 K CA -0.546 55.657 56.287 -0.140 0.000 0.860 8 K CB 1.136 33.582 32.500 -0.090 0.000 1.099 8 K HN 0.571 nan 8.250 nan 0.000 0.448 9 I N 4.740 125.168 120.570 -0.238 0.000 2.382 9 I HA 0.252 4.420 4.170 -0.004 0.000 0.286 9 I C 0.907 176.755 176.117 -0.448 0.000 1.002 9 I CA -0.306 60.772 61.300 -0.370 0.000 1.135 9 I CB 1.459 39.188 38.000 -0.451 0.000 1.288 9 I HN 1.042 nan 8.210 nan 0.000 0.448 10 G N 5.876 114.495 108.800 -0.302 0.000 2.652 10 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.318 10 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.318 10 G C 0.384 175.253 174.900 -0.052 0.000 1.295 10 G CA 0.527 45.586 45.100 -0.068 0.000 0.999 10 G HN 0.660 nan 8.290 nan 0.000 0.548 11 D N 0.421 120.831 120.400 0.016 0.000 2.501 11 D HA 0.308 4.945 4.640 -0.004 0.000 0.226 11 D C 0.752 177.051 176.300 -0.003 0.000 1.198 11 D CA 0.034 54.036 54.000 0.004 0.000 0.830 11 D CB 0.659 41.476 40.800 0.028 0.000 1.014 11 D HN 0.269 nan 8.370 nan 0.000 0.496 12 V N 2.060 121.949 119.914 -0.043 0.000 2.585 12 V HA -0.014 4.103 4.120 -0.004 0.000 0.296 12 V C 0.701 176.778 176.094 -0.028 0.000 1.035 12 V CA 0.041 62.324 62.300 -0.028 0.000 1.084 12 V CB 0.822 32.596 31.823 -0.081 0.000 0.953 12 V HN -0.104 nan 8.190 nan 0.000 0.483 13 K N 4.039 124.439 120.400 0.001 0.000 2.183 13 K HA 0.558 4.876 4.320 -0.004 0.000 0.274 13 K C 0.400 177.013 176.600 0.022 0.000 1.009 13 K CA -0.049 56.242 56.287 0.006 0.000 0.888 13 K CB 1.725 34.231 32.500 0.009 0.000 1.078 13 K HN 0.824 nan 8.250 nan 0.000 0.459 14 G N 1.015 109.833 108.800 0.030 0.000 2.702 14 G HA2 0.248 4.206 3.960 -0.004 0.000 0.254 14 G HA3 0.248 4.206 3.960 -0.004 0.000 0.254 14 G C -0.226 174.709 174.900 0.058 0.000 1.380 14 G CA -0.389 44.746 45.100 0.057 0.000 1.042 14 G HN 0.565 nan 8.290 nan 0.000 0.557 15 E N -0.401 119.847 120.200 0.080 0.000 2.558 15 E HA 0.180 4.527 4.350 -0.004 0.000 0.205 15 E C 0.424 177.074 176.600 0.082 0.000 1.006 15 E CA -0.198 56.243 56.400 0.068 0.000 0.961 15 E CB 0.920 30.656 29.700 0.060 0.000 1.044 15 E HN 0.246 nan 8.360 nan 0.000 0.465 16 S N 1.409 117.174 115.700 0.108 0.000 2.546 16 S HA -0.027 4.440 4.470 -0.004 0.000 0.290 16 S C 1.103 175.755 174.600 0.086 0.000 1.290 16 S CA 0.076 58.361 58.200 0.142 0.000 1.069 16 S CB 0.371 63.688 63.200 0.196 0.000 0.846 16 S HN 0.082 nan 8.310 nan 0.000 0.495 17 K N 2.964 123.421 120.400 0.095 0.000 2.404 17 K HA 0.086 4.404 4.320 -0.004 0.000 0.194 17 K C 0.090 176.720 176.600 0.049 0.000 1.023 17 K CA -0.016 56.305 56.287 0.057 0.000 1.094 17 K CB -0.384 32.149 32.500 0.054 0.000 0.841 17 K HN 0.698 nan 8.250 nan 0.000 0.523 18 D N 1.490 121.929 120.400 0.065 0.000 2.488 18 D HA -0.039 4.599 4.640 -0.004 0.000 0.238 18 D C 0.890 177.159 176.300 -0.051 0.000 1.138 18 D CA 0.441 54.452 54.000 0.018 0.000 0.873 18 D CB 0.929 41.669 40.800 -0.100 0.000 1.183 18 D HN -0.132 nan 8.370 nan 0.000 0.458 19 K N 0.899 121.278 120.400 -0.036 0.000 2.097 19 K HA -0.112 4.205 4.320 -0.004 0.000 0.206 19 K C 1.850 178.382 176.600 -0.113 0.000 1.049 19 K CA 1.734 57.989 56.287 -0.055 0.000 0.933 19 K CB -0.014 32.468 32.500 -0.029 0.000 0.717 19 K HN 0.635 nan 8.250 nan 0.000 0.442 20 T N -2.744 111.711 114.554 -0.165 0.000 3.037 20 T HA 0.035 4.383 4.350 -0.004 0.000 0.252 20 T C 1.083 175.453 174.700 -0.551 0.000 1.073 20 T CA 0.277 62.195 62.100 -0.304 0.000 1.091 20 T CB 0.075 68.767 68.868 -0.292 0.000 0.935 20 T HN 0.160 nan 8.240 nan 0.000 0.488 21 H N 1.282 120.098 119.070 -0.423 0.000 2.472 21 H HA 0.632 5.186 4.556 -0.003 0.000 0.287 21 H C 0.685 175.832 175.328 -0.301 0.000 1.112 21 H CA -0.473 55.278 56.048 -0.495 0.000 1.021 21 H CB 0.044 29.155 29.762 -1.085 0.000 1.635 21 H HN 0.471 nan 8.280 nan 0.000 0.559 22 A N 1.408 124.145 122.820 -0.139 0.000 2.584 22 A HA -0.054 4.264 4.320 -0.004 0.000 0.239 22 A C 0.874 178.432 177.584 -0.044 0.000 1.043 22 A CA 0.479 52.476 52.037 -0.067 0.000 0.756 22 A CB -0.038 18.923 19.000 -0.064 0.000 0.963 22 A HN 0.708 nan 8.150 nan 0.000 0.511 23 E N -0.111 120.085 120.200 -0.006 0.000 3.496 23 E HA -0.195 4.153 4.350 -0.004 0.000 0.300 23 E C 0.181 176.786 176.600 0.008 0.000 0.877 23 E CA 1.447 57.849 56.400 0.004 0.000 1.050 23 E CB -1.405 28.289 29.700 -0.010 0.000 1.532 23 E HN 0.946 nan 8.360 nan 0.000 0.447 24 E N 0.036 120.248 120.200 0.020 0.000 2.849 24 E HA 0.474 4.822 4.350 -0.004 0.000 0.257 24 E C 0.464 177.112 176.600 0.080 0.000 1.306 24 E CA -0.576 55.846 56.400 0.035 0.000 1.058 24 E CB 0.752 30.485 29.700 0.054 0.000 1.249 24 E HN 0.055 nan 8.360 nan 0.000 0.638 25 I N 1.652 122.266 120.570 0.073 0.000 2.331 25 I HA 0.092 4.260 4.170 -0.004 0.000 0.292 25 I C -0.293 175.906 176.117 0.136 0.000 0.998 25 I CA -0.537 60.823 61.300 0.100 0.000 1.267 25 I CB 0.946 38.986 38.000 0.067 0.000 1.386 25 I HN 0.195 nan 8.210 nan 0.000 0.476 26 D N 5.998 126.505 120.400 0.179 0.000 2.390 26 D HA 0.162 4.799 4.640 -0.004 0.000 0.249 26 D C -0.375 175.945 176.300 0.034 0.000 1.144 26 D CA 0.176 54.251 54.000 0.125 0.000 0.880 26 D CB 1.788 42.711 40.800 0.205 0.000 1.182 26 D HN 0.046 nan 8.370 nan 0.000 0.451 27 V N 4.063 123.922 119.914 -0.092 0.000 2.417 27 V HA 0.159 4.277 4.120 -0.004 0.000 0.291 27 V C 1.276 177.332 176.094 -0.064 0.000 1.024 27 V CA -0.471 61.806 62.300 -0.037 0.000 0.861 27 V CB 1.772 33.528 31.823 -0.111 0.000 0.985 27 V HN 0.462 nan 8.190 nan 0.000 0.436 28 L N 3.538 124.736 121.223 -0.042 0.000 2.354 28 L HA 0.584 4.921 4.340 -0.004 0.000 0.212 28 L C 0.810 177.688 176.870 0.013 0.000 1.091 28 L CA 0.793 55.585 54.840 -0.080 0.000 0.828 28 L CB 0.241 42.174 42.059 -0.209 0.000 0.973 28 L HN 0.766 nan 8.230 nan 0.000 0.461 29 A N -0.495 122.386 122.820 0.102 0.000 2.597 29 A HA 0.587 4.904 4.320 -0.004 0.000 0.292 29 A C -2.261 175.510 177.584 0.312 0.000 1.057 29 A CA -0.556 51.565 52.037 0.140 0.000 0.674 29 A CB 1.049 20.068 19.000 0.032 0.000 1.278 29 A HN 0.186 nan 8.150 nan 0.000 0.416 30 W N 0.244 121.583 121.300 0.065 0.000 3.066 30 W HA 0.779 5.437 4.660 -0.003 0.000 0.330 30 W C -0.972 175.616 176.519 0.115 0.000 1.253 30 W CA -0.302 57.113 57.345 0.116 0.000 1.187 30 W CB 0.836 30.359 29.460 0.104 0.000 1.434 30 W HN 1.636 nan 8.180 nan 0.000 0.572 31 S N 0.493 116.324 115.700 0.218 0.000 2.550 31 S HA 0.802 5.269 4.470 -0.004 0.000 0.270 31 S C -2.006 172.846 174.600 0.420 0.000 1.145 31 S CA -0.443 57.775 58.200 0.030 0.000 0.852 31 S CB 2.893 66.082 63.200 -0.019 0.000 1.119 31 S HN 0.972 nan 8.310 nan 0.000 0.465 32 W N 0.465 121.832 121.300 0.110 0.000 3.153 32 W HA 0.705 5.363 4.660 -0.004 0.000 0.316 32 W C -0.739 175.850 176.519 0.116 0.000 1.255 32 W CA 0.401 57.877 57.345 0.219 0.000 1.192 32 W CB 0.981 30.691 29.460 0.416 0.000 1.400 32 W HN 1.418 nan 8.180 nan 0.000 0.568 36 Q N 0.944 120.669 119.800 -0.124 0.000 2.321 36 Q HA 0.697 5.034 4.340 -0.004 0.000 0.270 36 Q C 0.409 176.356 176.000 -0.088 0.000 1.032 36 Q CA -0.032 55.705 55.803 -0.111 0.000 0.784 36 Q CB 1.995 30.656 28.738 -0.128 0.000 1.264 36 Q HN 0.976 nan 8.270 nan 0.000 0.448 37 S N 1.566 117.225 115.700 -0.068 0.000 2.562 37 S HA 0.232 4.700 4.470 -0.004 0.000 0.221 37 S C 0.938 175.500 174.600 -0.064 0.000 0.975 37 S CA -0.045 58.120 58.200 -0.059 0.000 0.918 37 S CB -0.188 62.988 63.200 -0.040 0.000 0.772 37 S HN 0.718 nan 8.310 nan 0.000 0.531 38 G N 1.022 109.783 108.800 -0.065 0.000 2.614 38 G HA2 0.421 4.379 3.960 -0.004 0.000 0.239 38 G HA3 0.421 4.379 3.960 -0.004 0.000 0.239 38 G C -0.315 174.525 174.900 -0.100 0.000 1.240 38 G CA 0.117 45.177 45.100 -0.066 0.000 0.842 38 G HN 0.483 nan 8.290 nan 0.000 0.584 49 G N -0.984 107.814 108.800 -0.004 0.000 3.251 49 G HA2 0.734 4.692 3.960 -0.004 0.000 0.248 49 G HA3 0.734 4.692 3.960 -0.004 0.000 0.248 49 G C -1.029 173.876 174.900 0.008 0.000 1.320 49 G CA 0.015 45.111 45.100 -0.008 0.000 0.982 49 G HN 1.239 nan 8.290 nan 0.000 0.575 50 K N -1.435 118.967 120.400 0.002 0.000 2.508 50 K HA 0.674 4.992 4.320 -0.004 0.000 0.260 50 K C -1.538 175.055 176.600 -0.011 0.000 0.949 50 K CA -0.823 55.478 56.287 0.024 0.000 0.834 50 K CB 2.420 34.948 32.500 0.046 0.000 1.365 50 K HN 0.466 nan 8.250 nan 0.000 0.437 51 V N 1.821 121.725 119.914 -0.017 0.000 2.649 51 V HA 0.180 4.297 4.120 -0.004 0.000 0.292 51 V C -0.570 175.510 176.094 -0.023 0.000 1.055 51 V CA -0.350 61.900 62.300 -0.083 0.000 1.023 51 V CB 1.046 32.729 31.823 -0.233 0.000 0.992 51 V HN 0.905 nan 8.190 nan 0.000 0.480 52 N N 5.283 123.954 118.700 -0.049 0.000 2.446 52 N HA 0.347 5.084 4.740 -0.004 0.000 0.265 52 N C -1.284 174.206 175.510 -0.034 0.000 0.975 52 N CA -0.398 52.640 53.050 -0.020 0.000 0.928 52 N CB 1.884 40.355 38.487 -0.027 0.000 1.160 52 N HN 0.444 nan 8.380 nan 0.000 0.495 53 V N 3.584 123.514 119.914 0.027 0.000 2.394 53 V HA 0.233 4.351 4.120 -0.004 0.000 0.282 53 V C 0.437 176.586 176.094 0.091 0.000 1.031 53 V CA -0.653 61.693 62.300 0.077 0.000 0.881 53 V CB 1.451 33.436 31.823 0.270 0.000 0.982 53 V HN 0.635 nan 8.190 nan 0.000 0.451 54 Q N 1.971 121.832 119.800 0.102 0.000 2.382 54 Q HA 0.225 4.563 4.340 -0.004 0.000 0.229 54 Q C -0.529 175.664 176.000 0.322 0.000 1.006 54 Q CA -0.592 55.305 55.803 0.156 0.000 0.916 54 Q CB 0.624 29.431 28.738 0.114 0.000 1.235 54 Q HN 0.634 nan 8.270 nan 0.000 0.512 55 D N 0.653 121.172 120.400 0.199 0.000 2.368 55 D HA 0.109 4.747 4.640 -0.004 0.000 0.240 55 D C -0.769 175.827 176.300 0.493 0.000 1.169 55 D CA -0.037 54.090 54.000 0.211 0.000 0.906 55 D CB 0.478 41.357 40.800 0.132 0.000 1.187 55 D HN 0.263 nan 8.370 nan 0.000 0.435 56 L N 0.863 122.393 121.223 0.513 0.000 2.292 56 L HA 0.294 4.632 4.340 -0.004 0.000 0.284 56 L C -0.498 176.602 176.870 0.383 0.000 1.065 56 L CA -0.091 55.007 54.840 0.431 0.000 0.806 56 L CB 0.732 42.880 42.059 0.149 0.000 1.175 56 L HN 0.170 nan 8.230 nan 0.000 0.431 57 S N 5.187 121.116 115.700 0.381 0.000 2.525 57 S HA 0.716 5.184 4.470 -0.004 0.000 0.290 57 S C -0.780 174.058 174.600 0.397 0.000 1.152 57 S CA -0.442 57.926 58.200 0.280 0.000 1.072 57 S CB 1.138 64.445 63.200 0.178 0.000 1.027 57 S HN 0.512 nan 8.310 nan 0.000 0.500 58 F N -1.000 119.032 119.950 0.136 0.000 2.626 58 F HA 0.769 5.294 4.527 -0.003 0.000 0.311 58 F C -0.720 175.115 175.800 0.057 0.000 1.088 58 F CA -0.858 57.218 58.000 0.126 0.000 0.949 58 F CB 0.974 40.031 39.000 0.096 0.000 1.322 58 F HN 0.322 nan 8.300 nan 0.000 0.461 59 T N 2.339 116.953 114.554 0.100 0.000 2.824 59 T HA 0.571 4.918 4.350 -0.004 0.000 0.280 59 T C -0.867 173.854 174.700 0.036 0.000 0.995 59 T CA -0.867 61.206 62.100 -0.045 0.000 1.009 59 T CB 1.446 70.288 68.868 -0.043 0.000 0.955 59 T HN 0.842 nan 8.240 nan 0.000 0.452 60 K N 0.991 121.356 120.400 -0.058 0.000 2.480 60 K HA 0.577 4.895 4.320 -0.004 0.000 0.258 60 K C -1.475 175.057 176.600 -0.114 0.000 0.990 60 K CA -1.086 55.192 56.287 -0.015 0.000 0.857 60 K CB 1.080 33.693 32.500 0.189 0.000 1.384 60 K HN 0.317 nan 8.250 nan 0.000 0.446 61 Y N 1.093 121.434 120.300 0.068 0.000 2.336 61 Y HA 0.218 4.767 4.550 -0.003 0.000 0.331 61 Y C 0.829 176.755 175.900 0.043 0.000 1.211 61 Y CA -0.607 57.521 58.100 0.046 0.000 1.346 61 Y CB 0.453 38.940 38.460 0.045 0.000 1.271 61 Y HN 0.329 nan 8.280 nan 0.000 0.538 62 I N 4.558 125.248 120.570 0.201 0.000 2.742 62 I HA -0.062 4.105 4.170 -0.004 0.000 0.287 62 I C -0.151 176.041 176.117 0.126 0.000 1.186 62 I CA 0.707 62.081 61.300 0.123 0.000 1.417 62 I CB -0.210 37.841 38.000 0.086 0.000 1.377 62 I HN 0.714 nan 8.210 nan 0.000 0.556 63 D N 4.985 125.448 120.400 0.105 0.000 2.921 63 D HA 0.131 4.768 4.640 -0.004 0.000 0.329 63 D C 0.277 176.619 176.300 0.070 0.000 1.293 63 D CA -0.882 53.172 54.000 0.090 0.000 0.964 63 D CB 0.450 41.320 40.800 0.116 0.000 1.435 63 D HN 0.422 nan 8.370 nan 0.000 0.548 64 K N -0.531 119.905 120.400 0.060 0.000 2.362 64 K HA -0.073 4.245 4.320 -0.004 0.000 0.200 64 K C 1.398 178.030 176.600 0.054 0.000 1.046 64 K CA 1.684 58.001 56.287 0.049 0.000 0.952 64 K CB -0.300 32.223 32.500 0.039 0.000 0.753 64 K HN 0.285 nan 8.250 nan 0.000 0.466 65 S N 0.057 115.796 115.700 0.065 0.000 2.461 65 S HA -0.077 4.391 4.470 -0.004 0.000 0.228 65 S C 1.724 176.369 174.600 0.076 0.000 1.005 65 S CA 0.963 59.204 58.200 0.068 0.000 0.942 65 S CB -0.565 62.678 63.200 0.073 0.000 0.776 65 S HN 0.337 nan 8.310 nan 0.000 0.514 66 T N 3.875 118.473 114.554 0.072 0.000 2.597 66 T HA -0.063 4.285 4.350 -0.004 0.000 0.267 66 T C -0.525 174.211 174.700 0.060 0.000 1.053 66 T CA 2.052 64.190 62.100 0.064 0.000 1.165 66 T CB -1.684 67.218 68.868 0.056 0.000 0.863 66 T HN 0.452 nan 8.240 nan 0.000 0.427 67 P HA -0.019 nan 4.420 nan 0.000 0.217 67 P C 0.955 178.294 177.300 0.064 0.000 1.150 67 P CA 1.080 64.211 63.100 0.051 0.000 0.832 67 P CB -0.206 31.520 31.700 0.043 0.000 0.787 68 N N -0.978 117.768 118.700 0.078 0.000 2.142 68 N HA -0.048 4.690 4.740 -0.004 0.000 0.186 68 N C 0.749 176.348 175.510 0.148 0.000 1.023 68 N CA 0.291 53.405 53.050 0.107 0.000 0.852 68 N CB -0.465 38.090 38.487 0.113 0.000 0.998 68 N HN 0.084 nan 8.380 nan 0.000 0.424 73 C N 0.975 120.321 119.300 0.077 0.000 2.413 73 C HA -0.028 4.430 4.460 -0.004 0.000 0.276 73 C C 2.886 177.900 174.990 0.040 0.000 1.236 73 C CA 2.461 61.518 59.018 0.064 0.000 1.735 73 C CB -1.029 26.748 27.740 0.061 0.000 2.031 73 C HN 0.600 nan 8.230 nan 0.000 0.474 74 S N 0.924 116.643 115.700 0.032 0.000 2.356 74 S HA -0.155 4.312 4.470 -0.004 0.000 0.223 74 S C 2.046 176.654 174.600 0.013 0.000 1.032 74 S CA 1.816 60.028 58.200 0.021 0.000 1.005 74 S CB -0.456 62.755 63.200 0.019 0.000 0.867 74 S HN 0.923 nan 8.310 nan 0.000 0.449 75 S N 0.506 116.209 115.700 0.005 0.000 2.470 75 S HA 0.266 4.733 4.470 -0.004 0.000 0.225 75 S C 1.625 176.221 174.600 -0.007 0.000 1.006 75 S CA 0.803 58.998 58.200 -0.008 0.000 0.934 75 S CB -0.432 62.753 63.200 -0.026 0.000 0.778 75 S HN 0.848 nan 8.310 nan 0.000 0.517 76 G N 1.189 109.991 108.800 0.003 0.000 2.153 76 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.252 76 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.252 76 G C -0.106 174.800 174.900 0.010 0.000 0.994 76 G CA 0.357 45.468 45.100 0.018 0.000 0.698 76 G HN 0.610 nan 8.290 nan 0.000 0.521 77 K N 1.141 121.505 120.400 -0.059 0.000 2.218 77 K HA 0.443 4.760 4.320 -0.004 0.000 0.276 77 K C 0.798 177.271 176.600 -0.211 0.000 1.022 77 K CA -0.450 55.745 56.287 -0.154 0.000 0.946 77 K CB 0.467 32.832 32.500 -0.224 0.000 1.000 77 K HN 0.655 nan 8.250 nan 0.000 0.468 78 H N 0.784 119.738 119.070 -0.193 0.000 2.567 78 H HA 0.245 4.799 4.556 -0.004 0.000 0.345 78 H C -0.935 174.236 175.328 -0.261 0.000 1.169 78 H CA -0.772 55.172 56.048 -0.173 0.000 1.227 78 H CB 0.513 30.262 29.762 -0.022 0.000 1.607 78 H HN 0.394 nan 8.280 nan 0.000 0.534 79 Y N 0.844 121.235 120.300 0.151 0.000 2.352 79 Y HA 0.195 4.742 4.550 -0.005 0.000 0.326 79 Y C -1.441 174.542 175.900 0.138 0.000 1.166 79 Y CA -2.399 55.751 58.100 0.084 0.000 1.182 79 Y CB 0.972 39.468 38.460 0.060 0.000 1.216 79 Y HN 0.469 nan 8.280 nan 0.000 0.474 80 P HA -0.167 nan 4.420 nan 0.000 0.215 80 P C -0.383 176.992 177.300 0.125 0.000 1.153 80 P CA 1.394 64.595 63.100 0.168 0.000 0.853 80 P CB 0.417 32.179 31.700 0.103 0.000 0.788 81 Q N -1.677 118.186 119.800 0.105 0.000 2.418 81 Q HA 0.652 4.990 4.340 -0.004 0.000 0.282 81 Q C -2.052 173.934 176.000 -0.023 0.000 1.044 81 Q CA -1.090 54.727 55.803 0.024 0.000 0.813 81 Q CB 2.197 30.926 28.738 -0.014 0.000 1.428 81 Q HN -0.046 nan 8.270 nan 0.000 0.402 82 A N 2.640 125.405 122.820 -0.092 0.000 2.435 82 A HA 0.755 5.073 4.320 -0.004 0.000 0.304 82 A C -1.680 175.773 177.584 -0.217 0.000 1.064 82 A CA -0.630 51.307 52.037 -0.167 0.000 0.727 82 A CB 2.006 20.899 19.000 -0.178 0.000 1.284 82 A HN 0.548 nan 8.150 nan 0.000 0.415 83 K N 1.960 122.223 120.400 -0.228 0.000 2.578 83 K HA 0.501 4.819 4.320 -0.004 0.000 0.250 83 K C -2.009 174.423 176.600 -0.280 0.000 0.955 83 K CA -0.595 55.550 56.287 -0.236 0.000 0.825 83 K CB 1.396 33.801 32.500 -0.157 0.000 1.151 83 K HN 0.632 nan 8.250 nan 0.000 0.432 84 L N 3.613 124.616 121.223 -0.368 0.000 2.264 84 L HA 0.427 4.765 4.340 -0.004 0.000 0.289 84 L C -1.024 175.616 176.870 -0.384 0.000 1.044 84 L CA 0.453 55.028 54.840 -0.442 0.000 0.807 84 L CB 1.586 43.271 42.059 -0.623 0.000 1.192 84 L HN 0.543 nan 8.230 nan 0.000 0.425 85 T N 6.648 121.018 114.554 -0.306 0.000 2.770 85 T HA 0.570 4.917 4.350 -0.004 0.000 0.283 85 T C -0.376 174.160 174.700 -0.275 0.000 0.988 85 T CA -0.292 61.666 62.100 -0.237 0.000 0.957 85 T CB 0.820 69.610 68.868 -0.130 0.000 0.930 85 T HN 0.309 nan 8.240 nan 0.000 0.443 86 I N 3.464 123.840 120.570 -0.323 0.000 2.362 86 I HA 0.505 4.672 4.170 -0.004 0.000 0.289 86 I C 0.258 176.253 176.117 -0.202 0.000 0.994 86 I CA -0.739 60.375 61.300 -0.309 0.000 1.158 86 I CB 1.378 39.118 38.000 -0.432 0.000 1.315 86 I HN 0.496 nan 8.210 nan 0.000 0.451 87 R N 4.516 125.041 120.500 0.042 0.000 2.599 87 R HA 0.394 4.731 4.340 -0.004 0.000 0.295 87 R C -0.369 176.111 176.300 0.301 0.000 0.963 87 R CA -0.835 55.392 56.100 0.210 0.000 0.883 87 R CB 1.688 32.106 30.300 0.197 0.000 1.171 87 R HN 0.360 nan 8.270 nan 0.000 0.450 88 K N 1.735 122.316 120.400 0.301 0.000 2.469 88 K HA 0.052 4.370 4.320 -0.004 0.000 0.274 88 K C -0.192 176.461 176.600 0.088 0.000 0.983 88 K CA 0.211 56.563 56.287 0.108 0.000 0.974 88 K CB 0.599 33.089 32.500 -0.018 0.000 0.913 88 K HN 0.755 nan 8.250 nan 0.000 0.493 89 A N 0.723 123.574 122.820 0.052 0.000 2.531 89 A HA 0.399 4.716 4.320 -0.004 0.000 0.236 89 A C 1.194 178.805 177.584 0.045 0.000 1.062 89 A CA 0.971 53.037 52.037 0.049 0.000 0.760 89 A CB -0.264 18.755 19.000 0.032 0.000 0.995 89 A HN 0.861 nan 8.150 nan 0.000 0.501 90 G N 0.267 109.100 108.800 0.054 0.000 2.318 90 G HA2 0.481 4.439 3.960 -0.004 0.000 0.172 90 G HA3 0.481 4.439 3.960 -0.004 0.000 0.172 90 G C 1.232 176.166 174.900 0.057 0.000 1.002 90 G CA 0.616 45.743 45.100 0.046 0.000 0.697 90 G HN 3.026 nan 8.290 nan 0.000 0.483 91 G N 0.193 109.041 108.800 0.080 0.000 2.373 91 G HA2 0.382 4.340 3.960 -0.004 0.000 0.634 91 G HA3 0.382 4.340 3.960 -0.004 0.000 0.634 91 G C 0.567 175.524 174.900 0.095 0.000 1.267 91 G CA 0.573 45.727 45.100 0.090 0.000 1.008 91 G HN 1.168 nan 8.290 nan 0.000 0.497 92 E N 0.049 120.297 120.200 0.080 0.000 2.401 92 E HA -0.102 4.246 4.350 -0.004 0.000 0.199 92 E C 1.379 178.007 176.600 0.047 0.000 1.023 92 E CA 1.624 58.064 56.400 0.066 0.000 0.859 92 E CB -0.290 29.424 29.700 0.024 0.000 0.780 92 E HN 0.568 nan 8.360 nan 0.000 0.523 93 N N 0.225 118.949 118.700 0.041 0.000 2.299 93 N HA -0.003 4.734 4.740 -0.004 0.000 0.187 93 N C 0.225 175.757 175.510 0.036 0.000 1.099 93 N CA -0.203 52.864 53.050 0.028 0.000 0.867 93 N CB 0.351 38.849 38.487 0.017 0.000 0.974 93 N HN 0.057 nan 8.380 nan 0.000 0.477 94 Q N 0.687 120.519 119.800 0.053 0.000 2.443 94 Q HA 0.150 4.487 4.340 -0.004 0.000 0.232 94 Q C 0.120 176.161 176.000 0.069 0.000 1.026 94 Q CA -0.094 55.743 55.803 0.056 0.000 0.924 94 Q CB 1.034 29.813 28.738 0.067 0.000 1.256 94 Q HN -0.046 nan 8.270 nan 0.000 0.519 95 V N 1.845 121.798 119.914 0.064 0.000 2.521 95 V HA -0.026 4.092 4.120 -0.004 0.000 0.286 95 V C 0.543 176.721 176.094 0.139 0.000 1.034 95 V CA 0.108 62.452 62.300 0.073 0.000 1.045 95 V CB 0.122 31.970 31.823 0.042 0.000 0.974 95 V HN 0.594 nan 8.190 nan 0.000 0.480 96 E N 4.623 124.882 120.200 0.099 0.000 1.791 96 E HA 0.046 4.394 4.350 -0.004 0.000 0.263 96 E C 0.218 176.820 176.600 0.004 0.000 1.213 96 E CA 0.000 56.441 56.400 0.067 0.000 0.991 96 E CB 0.028 29.758 29.700 0.050 0.000 1.068 96 E HN 0.893 nan 8.360 nan 0.000 0.417 97 Y N 1.577 121.821 120.300 -0.093 0.000 2.517 97 Y HA 0.249 4.796 4.550 -0.004 0.000 0.281 97 Y C 0.209 175.980 175.900 -0.215 0.000 1.125 97 Y CA -0.418 57.550 58.100 -0.219 0.000 1.283 97 Y CB 0.396 38.703 38.460 -0.256 0.000 1.042 97 Y HN 0.249 nan 8.280 nan 0.000 0.547 98 L N 1.799 122.611 121.223 -0.685 0.000 2.439 98 L HA 0.596 4.933 4.340 -0.004 0.000 0.270 98 L C -1.597 175.078 176.870 -0.324 0.000 0.972 98 L CA -1.220 53.369 54.840 -0.418 0.000 0.836 98 L CB 1.767 43.561 42.059 -0.441 0.000 1.255 98 L HN 0.161 nan 8.230 nan 0.000 0.404 99 I N 6.230 126.681 120.570 -0.198 0.000 2.478 99 I HA 0.458 4.626 4.170 -0.004 0.000 0.287 99 I C -0.830 175.172 176.117 -0.193 0.000 1.042 99 I CA -0.404 60.776 61.300 -0.201 0.000 1.067 99 I CB 1.966 39.888 38.000 -0.131 0.000 1.233 99 I HN 0.453 nan 8.210 nan 0.000 0.431 100 I N 5.430 125.823 120.570 -0.295 0.000 2.382 100 I HA 0.342 4.509 4.170 -0.004 0.000 0.286 100 I C -0.427 175.479 176.117 -0.353 0.000 1.002 100 I CA -0.279 60.820 61.300 -0.335 0.000 1.135 100 I CB 1.830 39.533 38.000 -0.496 0.000 1.288 100 I HN 0.475 nan 8.210 nan 0.000 0.448 101 T N 7.386 121.766 114.554 -0.291 0.000 2.770 101 T HA 0.597 4.945 4.350 -0.004 0.000 0.283 101 T C -0.209 174.297 174.700 -0.323 0.000 0.988 101 T CA -0.479 61.464 62.100 -0.261 0.000 0.957 101 T CB 1.017 69.787 68.868 -0.163 0.000 0.930 101 T HN 0.272 nan 8.240 nan 0.000 0.443 102 L N 3.261 124.268 121.223 -0.359 0.000 2.329 102 L HA 0.610 4.947 4.340 -0.004 0.000 0.279 102 L C 0.182 176.964 176.870 -0.147 0.000 1.014 102 L CA -0.946 53.652 54.840 -0.402 0.000 0.814 102 L CB 1.483 43.176 42.059 -0.609 0.000 1.257 102 L HN 0.354 nan 8.230 nan 0.000 0.424 103 K N 2.515 122.891 120.400 -0.041 0.000 2.270 103 K HA 0.398 4.716 4.320 -0.004 0.000 0.255 103 K C -1.035 175.619 176.600 0.091 0.000 0.936 103 K CA -0.811 55.492 56.287 0.027 0.000 0.809 103 K CB 1.665 34.170 32.500 0.008 0.000 1.131 103 K HN 0.450 nan 8.250 nan 0.000 0.427 104 E N 0.322 120.585 120.200 0.104 0.000 2.689 104 E HA -0.136 4.211 4.350 -0.004 0.000 0.165 104 E C -1.146 175.534 176.600 0.134 0.000 1.609 104 E CA 0.382 56.833 56.400 0.085 0.000 0.674 104 E CB -1.429 28.232 29.700 -0.066 0.000 1.103 104 E HN 0.262 nan 8.360 nan 0.000 0.373 105 V N 3.364 123.426 119.914 0.245 0.000 2.384 105 V HA 0.436 4.554 4.120 -0.004 0.000 0.287 105 V C 0.890 177.179 176.094 0.325 0.000 1.020 105 V CA -0.656 61.819 62.300 0.293 0.000 0.850 105 V CB 1.658 33.645 31.823 0.274 0.000 0.987 105 V HN 0.340 nan 8.190 nan 0.000 0.436 106 L N 4.534 125.906 121.223 0.250 0.000 2.322 106 L HA 0.525 4.862 4.340 -0.004 0.000 0.279 106 L C -0.230 176.775 176.870 0.225 0.000 1.036 106 L CA -0.885 54.080 54.840 0.208 0.000 0.807 106 L CB 2.104 44.239 42.059 0.127 0.000 1.226 106 L HN 0.377 nan 8.230 nan 0.000 0.433 107 V N 2.232 122.280 119.914 0.222 0.000 2.370 107 V HA 0.003 4.120 4.120 -0.004 0.000 0.257 107 V C 1.162 177.330 176.094 0.124 0.000 1.064 107 V CA 0.229 62.645 62.300 0.193 0.000 0.975 107 V CB 0.728 32.675 31.823 0.207 0.000 1.067 107 V HN 1.009 nan 8.190 nan 0.000 0.485 108 S N 2.666 118.432 115.700 0.110 0.000 2.470 108 S HA 0.090 4.558 4.470 -0.004 0.000 0.225 108 S C 0.740 175.372 174.600 0.053 0.000 1.006 108 S CA 0.318 58.561 58.200 0.073 0.000 0.934 108 S CB 0.071 63.309 63.200 0.064 0.000 0.778 108 S HN 0.982 nan 8.310 nan 0.000 0.517 109 S N -0.589 115.140 115.700 0.048 0.000 2.567 109 S HA 0.661 5.129 4.470 -0.004 0.000 0.270 109 S C -1.543 173.058 174.600 0.001 0.000 1.152 109 S CA -0.830 57.384 58.200 0.023 0.000 0.835 109 S CB 1.568 64.776 63.200 0.014 0.000 1.115 109 S HN 0.317 nan 8.310 nan 0.000 0.459 110 V N 1.588 121.498 119.914 -0.007 0.000 2.623 110 V HA 0.735 4.852 4.120 -0.004 0.000 0.304 110 V C -0.683 175.395 176.094 -0.027 0.000 1.054 110 V CA -0.535 61.747 62.300 -0.029 0.000 0.882 110 V CB 1.839 33.657 31.823 -0.007 0.000 1.002 110 V HN 0.964 nan 8.190 nan 0.000 0.424 111 S N 2.654 118.327 115.700 -0.045 0.000 2.659 111 S HA 0.713 5.180 4.470 -0.004 0.000 0.312 111 S C -0.256 174.325 174.600 -0.032 0.000 1.114 111 S CA -0.454 57.727 58.200 -0.031 0.000 1.063 111 S CB 1.820 65.002 63.200 -0.031 0.000 0.996 111 S HN 0.849 nan 8.310 nan 0.000 0.478 112 T N 1.913 116.458 114.554 -0.016 0.000 2.888 112 T HA 0.951 5.299 4.350 -0.004 0.000 0.288 112 T C 0.005 174.705 174.700 0.000 0.000 1.063 112 T CA 0.307 62.402 62.100 -0.008 0.000 1.010 112 T CB 1.498 70.366 68.868 -0.000 0.000 1.214 112 T HN 1.045 nan 8.240 nan 0.000 0.533 113 G N -0.702 108.103 108.800 0.008 0.000 2.352 113 G HA2 0.483 4.440 3.960 -0.004 0.000 0.283 113 G HA3 0.483 4.440 3.960 -0.004 0.000 0.283 113 G C -0.553 174.358 174.900 0.018 0.000 1.308 113 G CA 0.035 45.142 45.100 0.012 0.000 0.892 113 G HN 1.320 nan 8.290 nan 0.000 0.504 114 G N -1.414 107.397 108.800 0.018 0.000 2.576 114 G HA2 0.718 4.676 3.960 -0.004 0.000 0.290 114 G HA3 0.718 4.676 3.960 -0.004 0.000 0.290 114 G C -1.011 173.900 174.900 0.018 0.000 1.442 114 G CA 0.635 45.748 45.100 0.022 0.000 0.792 114 G HN 1.297 nan 8.290 nan 0.000 0.491 115 S N -1.728 113.984 115.700 0.020 0.000 2.664 115 S HA 0.637 5.105 4.470 -0.004 0.000 0.304 115 S C 1.005 175.615 174.600 0.017 0.000 1.099 115 S CA 0.186 58.396 58.200 0.016 0.000 1.003 115 S CB 1.825 65.034 63.200 0.015 0.000 1.092 115 S HN 1.284 nan 8.310 nan 0.000 0.525 116 G N -0.118 108.690 108.800 0.014 0.000 3.327 116 G HA2 0.345 4.302 3.960 -0.004 0.000 0.240 116 G HA3 0.345 4.302 3.960 -0.004 0.000 0.240 116 G C 0.748 175.656 174.900 0.013 0.000 1.222 116 G CA 0.126 45.233 45.100 0.013 0.000 0.871 116 G HN 0.754 nan 8.290 nan 0.000 0.525 117 G N -0.269 108.540 108.800 0.015 0.000 2.781 117 G HA2 0.153 4.111 3.960 -0.004 0.000 0.208 117 G HA3 0.153 4.111 3.960 -0.004 0.000 0.208 117 G C 0.449 175.361 174.900 0.019 0.000 1.099 117 G CA -0.300 44.810 45.100 0.015 0.000 0.776 117 G HN 0.460 nan 8.290 nan 0.000 0.532 118 E N 1.572 121.786 120.200 0.025 0.000 2.344 118 E HA 0.139 4.486 4.350 -0.004 0.000 0.270 118 E C 0.350 176.967 176.600 0.028 0.000 1.021 118 E CA 0.039 56.459 56.400 0.034 0.000 0.887 118 E CB 1.142 30.869 29.700 0.045 0.000 0.997 118 E HN 0.349 nan 8.360 nan 0.000 0.429 119 D N 3.288 123.704 120.400 0.027 0.000 2.327 119 D HA -0.063 4.575 4.640 -0.004 0.000 0.205 119 D C 0.241 176.541 176.300 -0.000 0.000 0.989 119 D CA 0.463 54.468 54.000 0.010 0.000 0.873 119 D CB 0.412 41.212 40.800 0.001 0.000 0.955 119 D HN 0.151 nan 8.370 nan 0.000 0.515 120 R N 0.640 121.156 120.500 0.026 0.000 2.473 120 R HA 0.433 4.770 4.340 -0.004 0.000 0.303 120 R C -0.547 175.848 176.300 0.157 0.000 1.002 120 R CA -0.611 55.507 56.100 0.029 0.000 0.884 120 R CB 2.173 32.391 30.300 -0.137 0.000 1.173 120 R HN 0.027 nan 8.270 nan 0.000 0.464 121 L N 2.469 123.770 121.223 0.130 0.000 2.417 121 L HA 0.352 4.690 4.340 -0.004 0.000 0.268 121 L C 0.904 177.884 176.870 0.183 0.000 1.158 121 L CA -0.062 54.853 54.840 0.126 0.000 0.819 121 L CB 0.884 42.989 42.059 0.076 0.000 1.112 121 L HN 0.660 nan 8.230 nan 0.000 0.458 122 T N -0.842 113.776 114.554 0.105 0.000 2.930 122 T HA 0.709 5.057 4.350 -0.004 0.000 0.290 122 T C -0.742 173.959 174.700 0.002 0.000 1.052 122 T CA -0.898 61.228 62.100 0.043 0.000 1.017 122 T CB 2.499 71.345 68.868 -0.036 0.000 1.137 122 T HN 0.772 nan 8.240 nan 0.000 0.511 123 E N 0.756 120.933 120.200 -0.038 0.000 2.413 123 E HA 0.486 4.834 4.350 -0.004 0.000 0.277 123 E C -1.574 174.946 176.600 -0.133 0.000 0.958 123 E CA -1.191 55.171 56.400 -0.062 0.000 0.779 123 E CB 1.382 31.057 29.700 -0.042 0.000 1.278 123 E HN 0.450 nan 8.360 nan 0.000 0.456 124 N N 0.462 119.074 118.700 -0.145 0.000 2.372 124 N HA 0.466 5.204 4.740 -0.004 0.000 0.291 124 N C -1.186 174.159 175.510 -0.276 0.000 1.024 124 N CA -0.524 52.396 53.050 -0.216 0.000 0.873 124 N CB 2.135 40.548 38.487 -0.123 0.000 1.206 124 N HN 0.326 nan 8.380 nan 0.000 0.486 125 V N 0.732 120.339 119.914 -0.512 0.000 2.680 125 V HA 0.605 4.723 4.120 -0.004 0.000 0.309 125 V C 0.116 176.045 176.094 -0.275 0.000 1.052 125 V CA -0.759 61.269 62.300 -0.453 0.000 0.908 125 V CB 1.964 33.352 31.823 -0.724 0.000 1.001 125 V HN 0.825 nan 8.190 nan 0.000 0.431 126 T N 2.453 116.982 114.554 -0.042 0.000 2.885 126 T HA 0.840 5.188 4.350 -0.004 0.000 0.285 126 T C -0.952 173.853 174.700 0.174 0.000 1.019 126 T CA -0.695 61.462 62.100 0.096 0.000 1.010 126 T CB 1.517 70.436 68.868 0.086 0.000 1.022 126 T HN 0.386 nan 8.240 nan 0.000 0.466 127 L N 2.894 124.273 121.223 0.261 0.000 2.362 127 L HA 0.558 4.896 4.340 -0.004 0.000 0.275 127 L C 0.016 177.061 176.870 0.292 0.000 0.998 127 L CA -1.003 54.018 54.840 0.302 0.000 0.820 127 L CB 1.884 44.152 42.059 0.349 0.000 1.270 127 L HN 0.749 nan 8.230 nan 0.000 0.415 128 N N 3.136 121.947 118.700 0.185 0.000 2.399 128 N HA 0.628 5.365 4.740 -0.004 0.000 0.295 128 N C -1.593 173.954 175.510 0.062 0.000 1.048 128 N CA -0.269 52.758 53.050 -0.038 0.000 0.886 128 N CB 1.902 40.372 38.487 -0.028 0.000 1.185 128 N HN 0.427 nan 8.380 nan 0.000 0.487 129 F N -0.262 119.732 119.950 0.075 0.000 2.631 129 F HA 0.651 5.176 4.527 -0.003 0.000 0.308 129 F C 0.515 176.344 175.800 0.050 0.000 1.097 129 F CA -1.086 56.943 58.000 0.048 0.000 0.952 129 F CB 0.802 39.817 39.000 0.025 0.000 1.307 129 F HN 0.367 nan 8.300 nan 0.000 0.450 130 A N 0.345 123.286 122.820 0.202 0.000 1.970 130 A HA 0.206 4.524 4.320 -0.004 0.000 0.216 130 A C 0.439 178.134 177.584 0.185 0.000 1.170 130 A CA 1.001 53.108 52.037 0.117 0.000 0.645 130 A CB -0.231 18.787 19.000 0.030 0.000 0.816 130 A HN 0.773 nan 8.150 nan 0.000 0.447 131 Q N -1.709 118.242 119.800 0.251 0.000 2.416 131 Q HA 0.593 4.931 4.340 -0.004 0.000 0.281 131 Q C -1.821 174.280 176.000 0.168 0.000 1.067 131 Q CA -0.522 55.392 55.803 0.185 0.000 0.809 131 Q CB 2.703 31.469 28.738 0.046 0.000 1.418 131 Q HN 0.170 nan 8.270 nan 0.000 0.411 132 V N 1.208 121.195 119.914 0.122 0.000 2.841 132 V HA 0.505 4.623 4.120 -0.004 0.000 0.310 132 V C -1.796 174.251 176.094 -0.078 0.000 1.090 132 V CA -0.266 62.010 62.300 -0.041 0.000 0.930 132 V CB 2.223 34.097 31.823 0.085 0.000 1.014 132 V HN 0.836 nan 8.190 nan 0.000 0.425 133 Q N 3.956 123.681 119.800 -0.124 0.000 2.356 133 Q HA 0.770 5.108 4.340 -0.004 0.000 0.270 133 Q C -2.194 173.800 176.000 -0.011 0.000 1.058 133 Q CA -0.617 55.138 55.803 -0.079 0.000 0.802 133 Q CB 2.447 31.140 28.738 -0.076 0.000 1.303 133 Q HN 0.662 nan 8.270 nan 0.000 0.444 134 V N 3.731 123.729 119.914 0.141 0.000 2.444 134 V HA 0.402 4.519 4.120 -0.004 0.000 0.294 134 V C -1.085 175.111 176.094 0.171 0.000 1.022 134 V CA -0.737 61.677 62.300 0.189 0.000 0.850 134 V CB 1.881 33.945 31.823 0.401 0.000 0.992 134 V HN 0.789 nan 8.190 nan 0.000 0.426 135 D N 3.601 124.059 120.400 0.098 0.000 2.425 135 D HA 0.288 4.926 4.640 -0.004 0.000 0.240 135 D C -1.123 175.252 176.300 0.124 0.000 1.080 135 D CA -0.155 53.905 54.000 0.100 0.000 0.836 135 D CB 2.273 43.091 40.800 0.030 0.000 1.125 135 D HN 0.566 nan 8.370 nan 0.000 0.525 136 Y N 2.014 122.355 120.300 0.068 0.000 2.331 136 Y HA 0.272 4.820 4.550 -0.004 0.000 0.338 136 Y C -0.309 175.649 175.900 0.096 0.000 0.992 136 Y CA -0.815 57.337 58.100 0.087 0.000 1.121 136 Y CB 1.364 39.894 38.460 0.116 0.000 1.184 136 Y HN 0.114 nan 8.280 nan 0.000 0.469 137 Q N 9.008 128.559 119.800 -0.415 0.000 2.398 137 Q HA 0.448 4.786 4.340 -0.004 0.000 0.251 137 Q C -2.803 172.959 176.000 -0.396 0.000 0.999 137 Q CA -2.624 53.024 55.803 -0.258 0.000 0.874 137 Q CB 1.106 29.765 28.738 -0.130 0.000 1.215 137 Q HN 0.380 nan 8.270 nan 0.000 0.470 138 P HA 0.149 nan 4.420 nan 0.000 0.274 138 P C -1.094 176.216 177.300 0.018 0.000 1.237 138 P CA -0.242 62.913 63.100 0.092 0.000 0.793 138 P CB 0.811 32.654 31.700 0.238 0.000 0.977 139 Q N 0.297 120.117 119.800 0.033 0.000 2.423 139 Q HA 0.387 4.724 4.340 -0.004 0.000 0.278 139 Q C -0.436 175.578 176.000 0.022 0.000 1.097 139 Q CA -1.005 54.803 55.803 0.008 0.000 0.809 139 Q CB 2.566 31.289 28.738 -0.026 0.000 1.391 139 Q HN 0.284 nan 8.270 nan 0.000 0.428 140 K N 0.092 120.500 120.400 0.014 0.000 2.102 140 K HA 0.366 4.684 4.320 -0.004 0.000 0.244 140 K C 0.824 177.428 176.600 0.007 0.000 1.021 140 K CA 0.105 56.400 56.287 0.015 0.000 0.913 140 K CB 0.473 32.980 32.500 0.013 0.000 1.062 140 K HN 0.723 nan 8.250 nan 0.000 0.485 141 A N 1.398 124.223 122.820 0.007 0.000 2.024 141 A HA -0.189 4.128 4.320 -0.004 0.000 0.220 141 A C 1.287 178.870 177.584 -0.001 0.000 1.164 141 A CA 2.181 54.219 52.037 0.003 0.000 0.643 141 A CB -0.719 18.284 19.000 0.005 0.000 0.806 141 A HN 0.865 nan 8.150 nan 0.000 0.451 142 D N -2.847 117.553 120.400 0.000 0.000 2.349 142 D HA 0.325 4.962 4.640 -0.004 0.000 0.224 142 D C 1.159 177.457 176.300 -0.003 0.000 1.029 142 D CA 0.926 54.926 54.000 -0.001 0.000 0.879 142 D CB -0.275 40.525 40.800 0.002 0.000 0.906 142 D HN 0.681 nan 8.370 nan 0.000 0.528 143 G N -0.603 108.193 108.800 -0.006 0.000 2.194 143 G HA2 -0.183 3.774 3.960 -0.004 0.000 0.236 143 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.236 143 G C 0.548 175.444 174.900 -0.007 0.000 0.987 143 G CA -0.040 45.053 45.100 -0.011 0.000 0.635 143 G HN 0.808 nan 8.290 nan 0.000 0.520 144 A N 0.518 123.337 122.820 -0.002 0.000 2.445 144 A HA 0.554 4.871 4.320 -0.004 0.000 0.242 144 A C 0.751 178.336 177.584 0.002 0.000 1.075 144 A CA 0.503 52.541 52.037 0.001 0.000 0.777 144 A CB 0.231 19.234 19.000 0.004 0.000 1.013 144 A HN 0.473 nan 8.150 nan 0.000 0.493 145 K N 1.126 121.527 120.400 0.002 0.000 2.484 145 K HA 0.011 4.328 4.320 -0.004 0.000 0.280 145 K C -0.708 175.899 176.600 0.012 0.000 1.013 145 K CA 0.362 56.651 56.287 0.003 0.000 1.029 145 K CB 0.334 32.836 32.500 0.002 0.000 0.902 145 K HN 0.681 nan 8.250 nan 0.000 0.481 146 D N 2.882 123.294 120.400 0.021 0.000 2.467 146 D HA 0.250 4.888 4.640 -0.004 0.000 0.220 146 D C 0.610 176.933 176.300 0.040 0.000 1.103 146 D CA 0.599 54.618 54.000 0.033 0.000 0.886 146 D CB 0.231 41.058 40.800 0.045 0.000 1.025 146 D HN 0.661 nan 8.370 nan 0.000 0.514 147 G N 2.605 111.424 108.800 0.032 0.000 2.601 147 G HA2 -0.039 3.919 3.960 -0.004 0.000 0.261 147 G HA3 -0.039 3.919 3.960 -0.004 0.000 0.261 147 G C 0.536 175.456 174.900 0.034 0.000 1.289 147 G CA -0.354 44.766 45.100 0.034 0.000 0.920 147 G HN 0.848 nan 8.290 nan 0.000 0.571 148 G N -0.112 108.711 108.800 0.039 0.000 2.511 148 G HA2 0.751 4.709 3.960 -0.004 0.000 0.316 148 G HA3 0.751 4.709 3.960 -0.004 0.000 0.316 148 G C -2.351 172.582 174.900 0.054 0.000 1.210 148 G CA -0.315 44.808 45.100 0.038 0.000 0.969 148 G HN 0.715 nan 8.290 nan 0.000 0.492 149 P HA 0.233 nan 4.420 nan 0.000 0.271 149 P C -0.323 177.042 177.300 0.109 0.000 1.216 149 P CA -0.351 62.792 63.100 0.072 0.000 0.776 149 P CB 1.167 32.894 31.700 0.045 0.000 0.881 150 V N 3.732 123.748 119.914 0.170 0.000 2.432 150 V HA 0.240 4.357 4.120 -0.004 0.000 0.275 150 V C 0.716 176.917 176.094 0.178 0.000 1.043 150 V CA -0.158 62.245 62.300 0.172 0.000 0.925 150 V CB 0.531 32.473 31.823 0.200 0.000 0.985 150 V HN 0.495 nan 8.190 nan 0.000 0.466 151 K N 4.222 124.714 120.400 0.153 0.000 2.164 151 K HA 0.477 4.794 4.320 -0.004 0.000 0.258 151 K C -1.749 174.989 176.600 0.229 0.000 0.951 151 K CA -0.665 55.718 56.287 0.160 0.000 0.844 151 K CB 1.775 34.337 32.500 0.103 0.000 1.099 151 K HN 0.668 nan 8.250 nan 0.000 0.435 152 Y N 1.033 121.405 120.300 0.119 0.000 2.391 152 Y HA 0.589 5.137 4.550 -0.004 0.000 0.341 152 Y C -0.965 175.038 175.900 0.172 0.000 0.965 152 Y CA -0.601 57.587 58.100 0.148 0.000 1.067 152 Y CB 2.100 40.654 38.460 0.156 0.000 1.199 152 Y HN 0.635 nan 8.280 nan 0.000 0.450 153 G N 5.257 113.821 108.800 -0.393 0.000 2.719 153 G HA2 0.420 4.378 3.960 -0.004 0.000 0.298 153 G HA3 0.420 4.378 3.960 -0.004 0.000 0.298 153 G C -2.574 172.161 174.900 -0.274 0.000 1.433 153 G CA -0.650 44.231 45.100 -0.365 0.000 1.034 153 G HN 0.676 nan 8.290 nan 0.000 0.517 154 W N 3.599 124.625 121.300 -0.456 0.000 3.097 154 W HA 0.377 5.035 4.660 -0.003 0.000 0.335 154 W C -1.382 175.114 176.519 -0.039 0.000 1.114 154 W CA -0.842 56.390 57.345 -0.189 0.000 1.231 154 W CB 2.382 31.795 29.460 -0.079 0.000 1.388 154 W HN 0.471 nan 8.180 nan 0.000 0.485 155 N N 5.383 123.786 118.700 -0.495 0.000 2.558 155 N HA 0.160 4.897 4.740 -0.004 0.000 0.233 155 N C 0.866 176.213 175.510 -0.272 0.000 1.038 155 N CA 0.076 52.948 53.050 -0.297 0.000 0.934 155 N CB 0.318 38.622 38.487 -0.305 0.000 1.175 155 N HN 0.477 nan 8.380 nan 0.000 0.512 156 I N 2.338 122.967 120.570 0.099 0.000 2.179 156 I HA -0.220 3.947 4.170 -0.004 0.000 0.242 156 I C 2.479 178.660 176.117 0.107 0.000 1.088 156 I CA 0.714 62.169 61.300 0.259 0.000 1.357 156 I CB -0.113 38.063 38.000 0.293 0.000 1.051 156 I HN 0.509 nan 8.210 nan 0.000 0.409 157 R N 0.898 121.422 120.500 0.041 0.000 2.096 157 R HA -0.239 4.099 4.340 -0.004 0.000 0.240 157 R C 2.026 178.319 176.300 -0.013 0.000 1.139 157 R CA 1.952 58.057 56.100 0.008 0.000 0.952 157 R CB -0.092 30.200 30.300 -0.013 0.000 0.854 157 R HN 0.456 nan 8.270 nan 0.000 0.436 158 Q N -0.764 118.998 119.800 -0.064 0.000 2.319 158 Q HA 0.045 4.383 4.340 -0.004 0.000 0.202 158 Q C -0.179 175.756 176.000 -0.108 0.000 0.896 158 Q CA 0.019 55.771 55.803 -0.085 0.000 0.942 158 Q CB 0.614 29.282 28.738 -0.115 0.000 1.083 158 Q HN 0.308 nan 8.270 nan 0.000 0.510 159 N N 0.156 118.788 118.700 -0.113 0.000 2.740 159 N HA -0.152 4.586 4.740 -0.004 0.000 0.248 159 N C -1.303 174.015 175.510 -0.321 0.000 1.062 159 N CA 0.835 53.876 53.050 -0.016 0.000 0.704 159 N CB -1.122 37.455 38.487 0.149 0.000 0.968 159 N HN 0.205 nan 8.380 nan 0.000 0.547 160 V N -3.089 116.300 119.914 -0.875 0.000 3.078 160 V HA 0.588 4.706 4.120 -0.004 0.000 0.311 160 V C 0.524 175.742 176.094 -1.460 0.000 1.138 160 V CA -1.081 60.643 62.300 -0.960 0.000 1.007 160 V CB 1.801 33.374 31.823 -0.416 0.000 1.045 160 V HN 0.285 nan 8.190 nan 0.000 0.432 161 Q N 1.043 120.313 119.800 -0.882 0.000 2.349 161 Q HA 0.513 4.851 4.340 -0.004 0.000 0.287 161 Q C -0.091 175.749 176.000 -0.267 0.000 1.044 161 Q CA 0.728 56.331 55.803 -0.334 0.000 0.918 161 Q CB 0.918 29.669 28.738 0.020 0.000 1.242 161 Q HN 1.351 nan 8.270 nan 0.000 0.405 162 A N 0.000 122.726 122.820 -0.157 0.000 2.254 162 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 162 A CA 0.000 51.963 52.037 -0.123 0.000 0.836 162 A CB 0.000 18.916 19.000 -0.140 0.000 0.831 162 A HN 0.000 nan 8.150 nan 0.000 0.486