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 1ez3_1_B DATA FIRST_RESID 27 DATA SEQUENCE DRFMDEFFEQ VEEIRGFIDK IAENVEEVKR KHSAILASPN PDEKTKEELE DATA SEQUENCE ELMSDIKKTA NKVRSKLKSI EQSIEQEEGL NRSSADLRIR KTQHSTLSRK DATA SEQUENCE FVEVMSEYNA TQSDYRERCK GRIQ 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 27 D HA 0.000 nan 4.640 nan 0.000 0.175 27 D C 0.000 176.371 176.300 0.118 0.000 2.045 27 D CA 0.000 54.055 54.000 0.092 0.000 0.868 27 D CB 0.000 40.846 40.800 0.077 0.000 0.688 28 R N 0.217 120.783 120.500 0.110 0.000 2.120 28 R HA -0.066 4.275 4.340 0.002 0.000 0.234 28 R C 1.819 178.186 176.300 0.112 0.000 1.123 28 R CA 0.999 57.158 56.100 0.099 0.000 0.975 28 R CB -0.980 29.365 30.300 0.075 0.000 0.866 28 R HN 0.204 nan 8.270 nan 0.000 0.446 29 F N 1.958 121.923 119.950 0.025 0.000 2.063 29 F HA -0.223 4.305 4.527 0.001 0.000 0.298 29 F C 2.320 178.129 175.800 0.016 0.000 1.109 29 F CA 1.858 59.866 58.000 0.012 0.000 1.212 29 F CB -0.039 38.952 39.000 -0.016 0.000 0.973 29 F HN -0.068 nan 8.300 nan 0.000 0.480 30 M N -0.235 119.463 119.600 0.162 0.000 2.254 30 M HA -0.132 4.349 4.480 0.002 0.000 0.265 30 M C 1.656 177.999 176.300 0.072 0.000 1.066 30 M CA 1.357 56.674 55.300 0.029 0.000 1.123 30 M CB -1.312 31.378 32.600 0.149 0.000 1.388 30 M HN 0.112 nan 8.290 nan 0.000 0.425 31 D N 0.317 120.813 120.400 0.160 0.000 2.117 31 D HA -0.136 4.505 4.640 0.002 0.000 0.197 31 D C 2.068 178.419 176.300 0.085 0.000 0.987 31 D CA 0.939 55.058 54.000 0.198 0.000 0.829 31 D CB 0.023 40.902 40.800 0.131 0.000 0.961 31 D HN 0.274 nan 8.370 nan 0.000 0.460 32 E N -0.239 119.946 120.200 -0.024 0.000 2.077 32 E HA -0.158 4.193 4.350 0.002 0.000 0.193 32 E C 1.965 178.470 176.600 -0.158 0.000 0.989 32 E CA 0.413 56.753 56.400 -0.100 0.000 0.800 32 E CB -0.361 29.240 29.700 -0.165 0.000 0.746 32 E HN 0.329 nan 8.360 nan 0.000 0.452 33 F N 0.948 120.653 119.950 -0.408 0.000 2.095 33 F HA -0.243 4.284 4.527 0.001 0.000 0.298 33 F C 2.045 177.634 175.800 -0.351 0.000 1.104 33 F CA 1.393 59.108 58.000 -0.475 0.000 1.232 33 F CB -0.400 38.198 39.000 -0.671 0.000 0.987 33 F HN -0.098 nan 8.300 nan 0.000 0.475 34 F N 1.040 120.941 119.950 -0.080 0.000 2.234 34 F HA -0.111 4.417 4.527 0.001 0.000 0.299 34 F C 2.377 178.052 175.800 -0.209 0.000 1.087 34 F CA 1.528 59.434 58.000 -0.157 0.000 1.340 34 F CB -1.062 37.941 39.000 0.007 0.000 1.031 34 F HN 0.092 nan 8.300 nan 0.000 0.500 35 E N -0.417 119.774 120.200 -0.015 0.000 2.106 35 E HA -0.190 4.161 4.350 0.002 0.000 0.192 35 E C 2.183 178.687 176.600 -0.160 0.000 0.984 35 E CA 0.840 57.199 56.400 -0.068 0.000 0.806 35 E CB -0.156 29.513 29.700 -0.052 0.000 0.750 35 E HN 0.348 nan 8.360 nan 0.000 0.458 36 Q N 0.310 119.967 119.800 -0.239 0.000 2.119 36 Q HA -0.090 4.252 4.340 0.002 0.000 0.201 36 Q C 2.405 178.216 176.000 -0.315 0.000 0.972 36 Q CA 0.776 56.419 55.803 -0.266 0.000 0.847 36 Q CB -0.247 28.314 28.738 -0.294 0.000 0.903 36 Q HN 0.203 nan 8.270 nan 0.000 0.433 37 V N 1.580 121.237 119.914 -0.429 0.000 2.343 37 V HA -0.209 3.912 4.120 0.002 0.000 0.247 37 V C 2.186 178.156 176.094 -0.206 0.000 1.051 37 V CA 1.653 63.741 62.300 -0.353 0.000 1.036 37 V CB -0.322 31.286 31.823 -0.358 0.000 0.654 37 V HN 0.269 nan 8.190 nan 0.000 0.451 38 E N -0.227 119.871 120.200 -0.169 0.000 2.150 38 E HA -0.215 4.136 4.350 0.002 0.000 0.193 38 E C 2.142 178.606 176.600 -0.228 0.000 0.985 38 E CA 1.194 57.503 56.400 -0.152 0.000 0.814 38 E CB -0.155 29.477 29.700 -0.113 0.000 0.752 38 E HN 0.777 nan 8.360 nan 0.000 0.466 39 E N 0.654 120.687 120.200 -0.278 0.000 2.047 39 E HA -0.138 4.213 4.350 0.002 0.000 0.191 39 E C 2.172 178.437 176.600 -0.557 0.000 0.987 39 E CA 0.824 56.949 56.400 -0.458 0.000 0.799 39 E CB -0.094 29.384 29.700 -0.371 0.000 0.752 39 E HN 0.177 nan 8.360 nan 0.000 0.449 40 I N 0.727 121.129 120.570 -0.280 0.000 2.286 40 I HA -0.265 3.906 4.170 0.002 0.000 0.248 40 I C 2.889 178.939 176.117 -0.112 0.000 1.115 40 I CA 1.080 62.308 61.300 -0.121 0.000 1.392 40 I CB -0.348 37.581 38.000 -0.118 0.000 1.065 40 I HN 0.146 nan 8.210 nan 0.000 0.418 41 R N 1.155 121.570 120.500 -0.142 0.000 2.081 41 R HA -0.155 4.187 4.340 0.002 0.000 0.235 41 R C 2.331 178.577 176.300 -0.091 0.000 1.131 41 R CA 1.769 57.814 56.100 -0.092 0.000 0.960 41 R CB -0.543 29.704 30.300 -0.088 0.000 0.856 41 R HN 0.417 nan 8.270 nan 0.000 0.436 42 G N -0.131 108.560 108.800 -0.181 0.000 2.418 42 G HA2 -0.232 3.729 3.960 0.002 0.000 0.217 42 G HA3 -0.232 3.729 3.960 0.002 0.000 0.217 42 G C 1.373 176.234 174.900 -0.064 0.000 1.158 42 G CA 0.526 45.524 45.100 -0.171 0.000 0.771 42 G HN 0.326 nan 8.290 nan 0.000 0.545 43 F N 0.546 120.455 119.950 -0.069 0.000 2.134 43 F HA -0.003 4.525 4.527 0.002 0.000 0.299 43 F C 2.652 178.421 175.800 -0.052 0.000 1.097 43 F CA 0.355 58.312 58.000 -0.072 0.000 1.264 43 F CB -0.111 38.825 39.000 -0.106 0.000 1.001 43 F HN 0.066 nan 8.300 nan 0.000 0.479 44 I N -0.011 120.645 120.570 0.144 0.000 2.226 44 I HA -0.294 3.877 4.170 0.002 0.000 0.245 44 I C 1.778 177.945 176.117 0.083 0.000 1.100 44 I CA 1.197 62.567 61.300 0.118 0.000 1.374 44 I CB -0.483 37.577 38.000 0.100 0.000 1.057 44 I HN 0.084 nan 8.210 nan 0.000 0.413 45 D N 0.807 121.237 120.400 0.049 0.000 2.144 45 D HA -0.193 4.448 4.640 0.002 0.000 0.199 45 D C 2.059 178.374 176.300 0.026 0.000 0.984 45 D CA 1.097 55.112 54.000 0.026 0.000 0.834 45 D CB -0.138 40.664 40.800 0.003 0.000 0.955 45 D HN 0.107 nan 8.370 nan 0.000 0.465 46 K N 0.917 121.345 120.400 0.047 0.000 2.097 46 K HA -0.021 4.300 4.320 0.002 0.000 0.206 46 K C 1.980 178.584 176.600 0.007 0.000 1.049 46 K CA 0.773 57.083 56.287 0.038 0.000 0.933 46 K CB -0.458 32.094 32.500 0.086 0.000 0.717 46 K HN 0.135 nan 8.250 nan 0.000 0.442 47 I N 0.398 120.979 120.570 0.018 0.000 2.226 47 I HA -0.249 3.922 4.170 0.002 0.000 0.245 47 I C 2.267 178.353 176.117 -0.052 0.000 1.100 47 I CA 1.178 62.460 61.300 -0.030 0.000 1.374 47 I CB -0.450 37.565 38.000 0.026 0.000 1.057 47 I HN 0.240 nan 8.210 nan 0.000 0.413 48 A N 0.421 123.235 122.820 -0.010 0.000 1.908 48 A HA -0.242 4.079 4.320 0.002 0.000 0.218 48 A C 2.231 179.798 177.584 -0.029 0.000 1.181 48 A CA 1.771 53.800 52.037 -0.014 0.000 0.627 48 A CB -0.584 18.420 19.000 0.007 0.000 0.818 48 A HN 0.437 nan 8.150 nan 0.000 0.445 49 E N -0.296 119.888 120.200 -0.026 0.000 2.051 49 E HA -0.181 4.170 4.350 0.002 0.000 0.192 49 E C 1.798 178.366 176.600 -0.053 0.000 0.991 49 E CA 1.140 57.521 56.400 -0.031 0.000 0.799 49 E CB -0.176 29.510 29.700 -0.023 0.000 0.748 49 E HN 0.541 nan 8.360 nan 0.000 0.449 50 N N 0.318 118.974 118.700 -0.073 0.000 2.166 50 N HA -0.124 4.617 4.740 0.002 0.000 0.186 50 N C 1.860 177.291 175.510 -0.133 0.000 1.019 50 N CA 0.687 53.673 53.050 -0.107 0.000 0.856 50 N CB -0.295 38.110 38.487 -0.137 0.000 0.993 50 N HN -0.001 nan 8.380 nan 0.000 0.426 51 V N 1.725 121.558 119.914 -0.134 0.000 2.343 51 V HA -0.154 3.968 4.120 0.002 0.000 0.247 51 V C 2.123 178.184 176.094 -0.056 0.000 1.051 51 V CA 1.434 63.675 62.300 -0.098 0.000 1.036 51 V CB -0.312 31.479 31.823 -0.055 0.000 0.654 51 V HN 0.236 nan 8.190 nan 0.000 0.451 52 E N -0.365 119.806 120.200 -0.049 0.000 2.150 52 E HA -0.159 4.192 4.350 0.002 0.000 0.193 52 E C 2.275 178.839 176.600 -0.061 0.000 0.985 52 E CA 0.709 57.086 56.400 -0.039 0.000 0.814 52 E CB -0.187 29.498 29.700 -0.026 0.000 0.752 52 E HN 0.573 nan 8.360 nan 0.000 0.466 53 E N 0.489 120.643 120.200 -0.076 0.000 2.072 53 E HA -0.085 4.266 4.350 0.002 0.000 0.191 53 E C 2.299 178.813 176.600 -0.143 0.000 0.985 53 E CA 0.432 56.779 56.400 -0.088 0.000 0.801 53 E CB -0.119 29.534 29.700 -0.079 0.000 0.750 53 E HN 0.072 nan 8.360 nan 0.000 0.452 54 V N 1.734 121.536 119.914 -0.188 0.000 2.392 54 V HA -0.272 3.849 4.120 0.002 0.000 0.249 54 V C 2.260 178.042 176.094 -0.519 0.000 1.059 54 V CA 1.778 63.860 62.300 -0.364 0.000 1.051 54 V CB -0.367 31.288 31.823 -0.280 0.000 0.658 54 V HN 0.226 nan 8.190 nan 0.000 0.455 55 K N -0.230 120.020 120.400 -0.250 0.000 2.057 55 K HA -0.148 4.173 4.320 0.002 0.000 0.207 55 K C 2.354 178.909 176.600 -0.075 0.000 1.049 55 K CA 1.393 57.609 56.287 -0.118 0.000 0.931 55 K CB -0.249 32.240 32.500 -0.018 0.000 0.714 55 K HN 0.433 nan 8.250 nan 0.000 0.440 56 R N 0.775 121.227 120.500 -0.080 0.000 2.092 56 R HA -0.053 4.288 4.340 0.002 0.000 0.231 56 R C 2.136 178.410 176.300 -0.043 0.000 1.119 56 R CA 0.894 56.970 56.100 -0.041 0.000 0.970 56 R CB -0.065 30.212 30.300 -0.038 0.000 0.864 56 R HN 0.028 nan 8.270 nan 0.000 0.440 57 K N 0.106 120.441 120.400 -0.107 0.000 2.057 57 K HA -0.099 4.222 4.320 0.002 0.000 0.206 57 K C 1.952 178.544 176.600 -0.014 0.000 1.050 57 K CA 1.354 57.591 56.287 -0.083 0.000 0.935 57 K CB -0.486 31.928 32.500 -0.144 0.000 0.715 57 K HN 0.298 nan 8.250 nan 0.000 0.439 58 H N 0.959 119.934 119.070 -0.157 0.000 2.319 58 H HA -0.030 4.527 4.556 0.002 0.000 0.297 58 H C 2.285 177.643 175.328 0.051 0.000 1.097 58 H CA 1.488 57.416 56.048 -0.200 0.000 1.285 58 H CB -0.377 29.179 29.762 -0.343 0.000 1.368 58 H HN 0.085 nan 8.280 nan 0.000 0.495 59 S N 0.230 116.027 115.700 0.161 0.000 2.368 59 S HA -0.102 4.370 4.470 0.002 0.000 0.224 59 S C 2.450 177.106 174.600 0.094 0.000 1.029 59 S CA 0.873 59.146 58.200 0.120 0.000 0.988 59 S CB -0.312 62.934 63.200 0.077 0.000 0.838 59 S HN 0.579 nan 8.310 nan 0.000 0.462 60 A N 1.426 124.288 122.820 0.070 0.000 1.902 60 A HA -0.048 4.273 4.320 0.002 0.000 0.217 60 A C 2.072 179.700 177.584 0.072 0.000 1.181 60 A CA 1.192 53.262 52.037 0.055 0.000 0.623 60 A CB -0.700 18.321 19.000 0.035 0.000 0.818 60 A HN 0.480 nan 8.150 nan 0.000 0.443 61 I N -0.419 120.214 120.570 0.105 0.000 2.202 61 I HA -0.237 3.934 4.170 0.002 0.000 0.242 61 I C 2.190 178.378 176.117 0.118 0.000 1.091 61 I CA 1.137 62.511 61.300 0.124 0.000 1.368 61 I CB -0.266 37.849 38.000 0.192 0.000 1.058 61 I HN 0.272 nan 8.210 nan 0.000 0.410 62 L N 0.332 121.641 121.223 0.144 0.000 2.291 62 L HA -0.074 4.268 4.340 0.002 0.000 0.214 62 L C 2.327 179.233 176.870 0.059 0.000 1.120 62 L CA 0.676 55.573 54.840 0.096 0.000 0.799 62 L CB -0.480 41.646 42.059 0.110 0.000 0.925 62 L HN 0.207 nan 8.230 nan 0.000 0.446 63 A N -1.408 121.448 122.820 0.060 0.000 2.275 63 A HA 0.184 4.505 4.320 0.002 0.000 0.212 63 A C 0.822 178.426 177.584 0.033 0.000 1.201 63 A CA 0.038 52.100 52.037 0.041 0.000 0.843 63 A CB 0.034 19.058 19.000 0.040 0.000 0.873 63 A HN 0.224 nan 8.150 nan 0.000 0.492 64 S N 1.000 116.722 115.700 0.037 0.000 2.454 64 S HA 0.428 4.899 4.470 0.002 0.000 0.306 64 S C -1.791 172.823 174.600 0.024 0.000 1.100 64 S CA -0.952 57.265 58.200 0.029 0.000 1.087 64 S CB 1.724 64.944 63.200 0.032 0.000 1.019 64 S HN 0.296 nan 8.310 nan 0.000 0.480 65 P HA -0.006 nan 4.420 nan 0.000 0.223 65 P C -0.441 176.867 177.300 0.013 0.000 1.151 65 P CA 0.754 63.861 63.100 0.013 0.000 0.787 65 P CB 0.147 31.853 31.700 0.010 0.000 0.788 66 N N 0.444 119.154 118.700 0.016 0.000 2.750 66 N HA 0.251 4.992 4.740 0.002 0.000 0.253 66 N C -2.754 172.769 175.510 0.022 0.000 1.408 66 N CA -1.193 51.867 53.050 0.017 0.000 0.780 66 N CB 0.729 39.223 38.487 0.013 0.000 1.191 66 N HN 0.057 nan 8.380 nan 0.000 0.511 67 P HA -0.100 nan 4.420 nan 0.000 0.259 67 P C 0.002 177.322 177.300 0.032 0.000 1.163 67 P CA 0.582 63.705 63.100 0.038 0.000 0.760 67 P CB 0.682 32.411 31.700 0.049 0.000 0.762 68 D N 2.732 123.151 120.400 0.031 0.000 2.389 68 D HA -0.042 4.599 4.640 0.002 0.000 0.247 68 D C 1.081 177.397 176.300 0.027 0.000 1.128 68 D CA -0.076 53.938 54.000 0.025 0.000 0.884 68 D CB 0.989 41.801 40.800 0.021 0.000 1.194 68 D HN 0.259 nan 8.370 nan 0.000 0.441 69 E N 3.348 123.561 120.200 0.022 0.000 2.058 69 E HA -0.214 4.137 4.350 0.002 0.000 0.194 69 E C 1.842 178.454 176.600 0.021 0.000 0.997 69 E CA 1.351 57.765 56.400 0.022 0.000 0.801 69 E CB -0.016 29.694 29.700 0.018 0.000 0.746 69 E HN 0.565 nan 8.360 nan 0.000 0.450 70 K N -0.543 119.867 120.400 0.016 0.000 2.059 70 K HA -0.202 4.119 4.320 0.002 0.000 0.212 70 K C 1.901 178.508 176.600 0.012 0.000 1.050 70 K CA 2.056 58.350 56.287 0.012 0.000 0.927 70 K CB -0.354 32.151 32.500 0.009 0.000 0.714 70 K HN 0.154 nan 8.250 nan 0.000 0.447 71 T N 1.151 115.715 114.554 0.016 0.000 2.777 71 T HA -0.078 4.273 4.350 0.002 0.000 0.266 71 T C 1.681 176.395 174.700 0.022 0.000 1.040 71 T CA 1.526 63.635 62.100 0.016 0.000 1.141 71 T CB -0.071 68.812 68.868 0.024 0.000 0.868 71 T HN 0.356 nan 8.240 nan 0.000 0.444 72 K N 0.951 121.372 120.400 0.036 0.000 2.057 72 K HA -0.112 4.209 4.320 0.002 0.000 0.207 72 K C 2.421 179.041 176.600 0.035 0.000 1.049 72 K CA 1.272 57.588 56.287 0.049 0.000 0.931 72 K CB -0.114 32.420 32.500 0.056 0.000 0.714 72 K HN 0.440 nan 8.250 nan 0.000 0.440 73 E N 1.423 121.638 120.200 0.024 0.000 2.110 73 E HA -0.213 4.138 4.350 0.002 0.000 0.193 73 E C 1.621 178.227 176.600 0.009 0.000 0.988 73 E CA 1.211 57.621 56.400 0.017 0.000 0.804 73 E CB 0.178 29.886 29.700 0.013 0.000 0.745 73 E HN 0.294 nan 8.360 nan 0.000 0.458 74 E N 0.174 120.376 120.200 0.003 0.000 2.110 74 E HA -0.194 4.157 4.350 0.002 0.000 0.193 74 E C 2.103 178.692 176.600 -0.018 0.000 0.988 74 E CA 0.822 57.216 56.400 -0.010 0.000 0.804 74 E CB -0.070 29.622 29.700 -0.014 0.000 0.745 74 E HN 0.211 nan 8.360 nan 0.000 0.458 75 L N 1.644 122.859 121.223 -0.014 0.000 2.046 75 L HA -0.170 4.171 4.340 0.002 0.000 0.208 75 L C 1.867 178.738 176.870 0.002 0.000 1.077 75 L CA 1.825 56.649 54.840 -0.026 0.000 0.747 75 L CB -0.256 41.796 42.059 -0.011 0.000 0.896 75 L HN 0.032 nan 8.230 nan 0.000 0.432 76 E N -0.641 119.571 120.200 0.021 0.000 2.085 76 E HA -0.305 4.046 4.350 0.002 0.000 0.194 76 E C 1.991 178.601 176.600 0.016 0.000 0.994 76 E CA 1.343 57.761 56.400 0.030 0.000 0.801 76 E CB -0.059 29.660 29.700 0.030 0.000 0.743 76 E HN 0.604 nan 8.360 nan 0.000 0.453 77 E N 1.242 121.444 120.200 0.002 0.000 2.077 77 E HA -0.183 4.168 4.350 0.002 0.000 0.193 77 E C 1.972 178.560 176.600 -0.020 0.000 0.989 77 E CA 1.064 57.459 56.400 -0.008 0.000 0.800 77 E CB -0.301 29.392 29.700 -0.011 0.000 0.746 77 E HN 0.201 nan 8.360 nan 0.000 0.452 78 L N -0.265 120.940 121.223 -0.030 0.000 2.017 78 L HA -0.163 4.178 4.340 0.002 0.000 0.208 78 L C 2.756 179.592 176.870 -0.056 0.000 1.073 78 L CA 1.583 56.390 54.840 -0.055 0.000 0.745 78 L CB -0.388 41.625 42.059 -0.077 0.000 0.894 78 L HN 0.296 nan 8.230 nan 0.000 0.432 79 M N -1.265 118.333 119.600 -0.004 0.000 2.159 79 M HA -0.216 4.265 4.480 0.002 0.000 0.263 79 M C 2.590 178.907 176.300 0.030 0.000 1.063 79 M CA 1.823 57.159 55.300 0.061 0.000 1.110 79 M CB -0.445 32.234 32.600 0.132 0.000 1.374 79 M HN 0.238 nan 8.290 nan 0.000 0.411 80 S N 0.403 116.110 115.700 0.012 0.000 2.368 80 S HA -0.173 4.298 4.470 0.002 0.000 0.224 80 S C 1.533 176.118 174.600 -0.026 0.000 1.029 80 S CA 1.470 59.671 58.200 0.002 0.000 0.988 80 S CB -0.322 62.878 63.200 -0.000 0.000 0.838 80 S HN 0.408 nan 8.310 nan 0.000 0.462 81 D N 1.005 121.379 120.400 -0.044 0.000 2.144 81 D HA -0.047 4.594 4.640 0.002 0.000 0.199 81 D C 1.968 178.215 176.300 -0.088 0.000 0.984 81 D CA 1.190 55.151 54.000 -0.063 0.000 0.834 81 D CB -0.266 40.497 40.800 -0.061 0.000 0.955 81 D HN 0.461 nan 8.370 nan 0.000 0.465 82 I N 1.120 121.618 120.570 -0.119 0.000 2.142 82 I HA -0.270 3.901 4.170 0.002 0.000 0.240 82 I C 2.601 178.664 176.117 -0.089 0.000 1.078 82 I CA 1.122 62.316 61.300 -0.177 0.000 1.343 82 I CB -0.181 37.570 38.000 -0.415 0.000 1.046 82 I HN -0.073 nan 8.210 nan 0.000 0.405 83 K N 1.358 121.738 120.400 -0.033 0.000 2.063 83 K HA -0.267 4.054 4.320 0.002 0.000 0.208 83 K C 2.247 178.839 176.600 -0.014 0.000 1.048 83 K CA 1.721 58.019 56.287 0.017 0.000 0.928 83 K CB -0.067 32.459 32.500 0.043 0.000 0.713 83 K HN 0.109 nan 8.250 nan 0.000 0.442 84 K N -0.308 120.064 120.400 -0.045 0.000 2.026 84 K HA -0.104 4.218 4.320 0.002 0.000 0.208 84 K C 1.800 178.315 176.600 -0.141 0.000 1.048 84 K CA 1.944 58.184 56.287 -0.079 0.000 0.929 84 K CB -0.020 32.432 32.500 -0.080 0.000 0.713 84 K HN 0.160 nan 8.250 nan 0.000 0.439 85 T N 0.510 114.968 114.554 -0.161 0.000 2.857 85 T HA -0.031 4.320 4.350 0.002 0.000 0.266 85 T C 1.815 176.399 174.700 -0.193 0.000 1.048 85 T CA 1.028 62.969 62.100 -0.265 0.000 1.139 85 T CB -0.162 68.586 68.868 -0.201 0.000 0.874 85 T HN 0.361 nan 8.240 nan 0.000 0.455 86 A N 2.399 125.198 122.820 -0.035 0.000 1.972 86 A HA -0.148 4.173 4.320 0.002 0.000 0.219 86 A C 2.240 179.852 177.584 0.047 0.000 1.169 86 A CA 1.368 53.489 52.037 0.141 0.000 0.635 86 A CB -0.539 18.605 19.000 0.241 0.000 0.810 86 A HN 0.353 nan 8.150 nan 0.000 0.446 87 N N 0.073 118.761 118.700 -0.020 0.000 2.142 87 N HA -0.104 4.638 4.740 0.002 0.000 0.186 87 N C 1.603 177.045 175.510 -0.113 0.000 1.023 87 N CA 1.428 54.456 53.050 -0.038 0.000 0.852 87 N CB -0.309 38.156 38.487 -0.037 0.000 0.998 87 N HN 0.565 nan 8.380 nan 0.000 0.424 88 K N 0.387 120.660 120.400 -0.211 0.000 2.057 88 K HA -0.017 4.304 4.320 0.002 0.000 0.207 88 K C 1.982 178.442 176.600 -0.233 0.000 1.049 88 K CA 0.746 56.873 56.287 -0.266 0.000 0.931 88 K CB -0.109 32.066 32.500 -0.542 0.000 0.714 88 K HN -0.044 nan 8.250 nan 0.000 0.440 89 V N 1.264 120.988 119.914 -0.317 0.000 2.261 89 V HA -0.243 3.879 4.120 0.002 0.000 0.246 89 V C 2.328 178.165 176.094 -0.427 0.000 1.047 89 V CA 1.606 63.649 62.300 -0.429 0.000 1.015 89 V CB -0.452 30.856 31.823 -0.859 0.000 0.642 89 V HN 0.281 nan 8.190 nan 0.000 0.446 90 R N -0.077 120.218 120.500 -0.341 0.000 2.094 90 R HA -0.210 4.131 4.340 0.002 0.000 0.239 90 R C 2.734 179.007 176.300 -0.045 0.000 1.137 90 R CA 1.964 58.009 56.100 -0.092 0.000 0.943 90 R CB -0.643 29.709 30.300 0.086 0.000 0.850 90 R HN 0.533 nan 8.270 nan 0.000 0.433 91 S N 0.483 116.153 115.700 -0.050 0.000 2.359 91 S HA -0.174 4.297 4.470 0.002 0.000 0.224 91 S C 1.756 176.347 174.600 -0.015 0.000 1.035 91 S CA 1.498 59.685 58.200 -0.021 0.000 1.018 91 S CB -0.001 63.181 63.200 -0.031 0.000 0.876 91 S HN 0.252 nan 8.310 nan 0.000 0.448 92 K N 0.323 120.699 120.400 -0.040 0.000 2.097 92 K HA 0.073 4.395 4.320 0.002 0.000 0.205 92 K C 2.122 178.724 176.600 0.003 0.000 1.050 92 K CA 1.297 57.572 56.287 -0.020 0.000 0.938 92 K CB -0.284 32.202 32.500 -0.023 0.000 0.718 92 K HN 0.383 nan 8.250 nan 0.000 0.442 93 L N 1.030 122.243 121.223 -0.017 0.000 2.093 93 L HA -0.163 4.178 4.340 0.002 0.000 0.208 93 L C 2.573 179.550 176.870 0.178 0.000 1.085 93 L CA 1.121 55.998 54.840 0.061 0.000 0.755 93 L CB -0.312 41.717 42.059 -0.051 0.000 0.904 93 L HN 0.173 nan 8.230 nan 0.000 0.435 94 K N -0.218 120.247 120.400 0.108 0.000 2.057 94 K HA -0.225 4.096 4.320 0.002 0.000 0.207 94 K C 2.367 179.018 176.600 0.084 0.000 1.049 94 K CA 1.776 58.126 56.287 0.106 0.000 0.931 94 K CB -0.116 32.425 32.500 0.068 0.000 0.714 94 K HN 0.106 nan 8.250 nan 0.000 0.440 95 S N 0.551 116.292 115.700 0.068 0.000 2.383 95 S HA -0.117 4.354 4.470 0.002 0.000 0.229 95 S C 1.929 176.581 174.600 0.087 0.000 1.030 95 S CA 1.218 59.455 58.200 0.062 0.000 1.002 95 S CB -0.263 62.963 63.200 0.043 0.000 0.829 95 S HN 0.377 nan 8.310 nan 0.000 0.467 96 I N 0.912 121.557 120.570 0.125 0.000 2.252 96 I HA -0.107 4.064 4.170 0.002 0.000 0.245 96 I C 2.683 178.852 176.117 0.087 0.000 1.102 96 I CA 1.561 62.968 61.300 0.178 0.000 1.385 96 I CB -0.379 37.804 38.000 0.305 0.000 1.064 96 I HN 0.339 nan 8.210 nan 0.000 0.414 97 E N 0.999 121.213 120.200 0.023 0.000 2.153 97 E HA -0.229 4.122 4.350 0.002 0.000 0.194 97 E C 2.148 178.714 176.600 -0.057 0.000 0.988 97 E CA 1.400 57.706 56.400 -0.157 0.000 0.811 97 E CB -0.034 29.566 29.700 -0.166 0.000 0.746 97 E HN 0.444 nan 8.360 nan 0.000 0.466 98 Q N -0.540 119.263 119.800 0.004 0.000 2.119 98 Q HA -0.090 4.251 4.340 0.002 0.000 0.201 98 Q C 2.279 178.289 176.000 0.017 0.000 0.972 98 Q CA 1.375 57.185 55.803 0.012 0.000 0.847 98 Q CB -0.212 28.543 28.738 0.028 0.000 0.903 98 Q HN 0.209 nan 8.270 nan 0.000 0.433 99 S N 0.596 116.323 115.700 0.045 0.000 2.402 99 S HA -0.066 4.405 4.470 0.002 0.000 0.229 99 S C 1.913 176.523 174.600 0.017 0.000 1.021 99 S CA 0.540 58.782 58.200 0.069 0.000 0.974 99 S CB -0.063 63.243 63.200 0.177 0.000 0.800 99 S HN 0.267 nan 8.310 nan 0.000 0.484 100 I N 1.011 121.574 120.570 -0.012 0.000 2.202 100 I HA -0.112 4.059 4.170 0.002 0.000 0.242 100 I C 2.478 178.562 176.117 -0.054 0.000 1.091 100 I CA 1.287 62.555 61.300 -0.053 0.000 1.368 100 I CB -0.332 37.611 38.000 -0.096 0.000 1.058 100 I HN 0.347 nan 8.210 nan 0.000 0.410 101 E N 0.226 120.397 120.200 -0.049 0.000 2.204 101 E HA -0.268 4.083 4.350 0.002 0.000 0.194 101 E C 2.095 178.676 176.600 -0.031 0.000 0.989 101 E CA 0.699 57.076 56.400 -0.039 0.000 0.824 101 E CB -0.002 29.679 29.700 -0.031 0.000 0.756 101 E HN 0.449 nan 8.360 nan 0.000 0.477 102 Q N 0.635 120.418 119.800 -0.028 0.000 2.119 102 Q HA -0.207 4.134 4.340 0.002 0.000 0.201 102 Q C 1.936 177.910 176.000 -0.043 0.000 0.972 102 Q CA 1.309 57.095 55.803 -0.029 0.000 0.847 102 Q CB 0.159 28.883 28.738 -0.023 0.000 0.903 102 Q HN 0.213 nan 8.270 nan 0.000 0.433 103 E N -0.143 120.024 120.200 -0.055 0.000 2.112 103 E HA -0.156 4.195 4.350 0.002 0.000 0.190 103 E C 1.517 178.086 176.600 -0.051 0.000 0.979 103 E CA 0.818 57.179 56.400 -0.066 0.000 0.814 103 E CB 0.215 29.864 29.700 -0.085 0.000 0.762 103 E HN 0.376 nan 8.360 nan 0.000 0.460 104 E N -0.316 119.857 120.200 -0.044 0.000 2.150 104 E HA -0.107 4.244 4.350 0.002 0.000 0.193 104 E C 2.001 178.583 176.600 -0.029 0.000 0.985 104 E CA 0.682 57.061 56.400 -0.035 0.000 0.814 104 E CB -0.142 29.538 29.700 -0.033 0.000 0.752 104 E HN 0.347 nan 8.360 nan 0.000 0.466 105 G N 1.149 109.932 108.800 -0.028 0.000 2.516 105 G HA2 -0.208 3.753 3.960 0.002 0.000 0.221 105 G HA3 -0.208 3.753 3.960 0.002 0.000 0.221 105 G C 1.287 176.173 174.900 -0.023 0.000 1.107 105 G CA 0.482 45.568 45.100 -0.023 0.000 0.747 105 G HN 0.143 nan 8.290 nan 0.000 0.567 106 L N -0.464 120.742 121.223 -0.028 0.000 2.818 106 L HA 0.279 4.620 4.340 0.002 0.000 0.243 106 L C 0.555 177.409 176.870 -0.026 0.000 1.185 106 L CA -0.489 54.335 54.840 -0.027 0.000 0.988 106 L CB -0.248 41.791 42.059 -0.033 0.000 1.292 106 L HN 0.110 nan 8.230 nan 0.000 0.519 107 N N 2.720 121.406 118.700 -0.024 0.000 2.642 107 N HA -0.220 4.521 4.740 0.002 0.000 0.269 107 N C -0.329 175.167 175.510 -0.024 0.000 1.073 107 N CA 0.711 53.748 53.050 -0.021 0.000 0.748 107 N CB -0.225 38.252 38.487 -0.017 0.000 0.894 107 N HN 0.622 nan 8.380 nan 0.000 0.548 108 R N -1.331 119.152 120.500 -0.029 0.000 2.692 108 R HA 0.775 5.116 4.340 0.002 0.000 0.269 108 R C -1.217 175.062 176.300 -0.036 0.000 1.030 108 R CA -0.992 55.089 56.100 -0.032 0.000 0.882 108 R CB 1.529 31.806 30.300 -0.038 0.000 1.250 108 R HN 0.089 nan 8.270 nan 0.000 0.465 109 S N 0.104 115.783 115.700 -0.034 0.000 2.697 109 S HA 0.858 5.329 4.470 0.002 0.000 0.289 109 S C -1.449 173.128 174.600 -0.037 0.000 1.149 109 S CA 0.103 58.282 58.200 -0.035 0.000 0.850 109 S CB 1.869 65.054 63.200 -0.025 0.000 1.151 109 S HN 1.028 nan 8.310 nan 0.000 0.491 110 S N 0.340 116.018 115.700 -0.037 0.000 2.615 110 S HA 0.678 5.149 4.470 0.002 0.000 0.268 110 S C 0.653 175.238 174.600 -0.025 0.000 1.146 110 S CA -0.161 58.019 58.200 -0.034 0.000 0.818 110 S CB 0.584 63.755 63.200 -0.049 0.000 1.111 110 S HN 1.383 nan 8.310 nan 0.000 0.465 111 A N 0.713 123.525 122.820 -0.013 0.000 1.933 111 A HA -0.016 4.305 4.320 0.002 0.000 0.218 111 A C 1.599 179.182 177.584 -0.001 0.000 1.175 111 A CA 1.955 53.993 52.037 0.002 0.000 0.628 111 A CB -1.068 17.941 19.000 0.015 0.000 0.814 111 A HN 0.813 nan 8.150 nan 0.000 0.444 112 D N -0.514 119.875 120.400 -0.019 0.000 2.149 112 D HA -0.099 4.542 4.640 0.002 0.000 0.201 112 D C 1.872 178.107 176.300 -0.108 0.000 0.972 112 D CA 1.149 55.121 54.000 -0.046 0.000 0.835 112 D CB -0.303 40.469 40.800 -0.046 0.000 0.966 112 D HN 0.361 nan 8.370 nan 0.000 0.476 113 L N 1.361 122.529 121.223 -0.093 0.000 2.046 113 L HA -0.128 4.213 4.340 0.002 0.000 0.208 113 L C 2.143 178.967 176.870 -0.077 0.000 1.077 113 L CA 1.654 56.432 54.840 -0.102 0.000 0.747 113 L CB -0.211 41.801 42.059 -0.078 0.000 0.896 113 L HN -0.146 nan 8.230 nan 0.000 0.432 114 R N -0.582 119.894 120.500 -0.040 0.000 2.092 114 R HA -0.069 4.272 4.340 0.002 0.000 0.231 114 R C 2.320 178.627 176.300 0.012 0.000 1.119 114 R CA 1.678 57.773 56.100 -0.007 0.000 0.970 114 R CB -0.462 29.841 30.300 0.006 0.000 0.864 114 R HN 0.422 nan 8.270 nan 0.000 0.440 115 I N 0.478 121.051 120.570 0.006 0.000 2.252 115 I HA -0.264 3.907 4.170 0.002 0.000 0.245 115 I C 2.484 178.616 176.117 0.025 0.000 1.102 115 I CA 1.330 62.667 61.300 0.063 0.000 1.385 115 I CB -0.150 37.918 38.000 0.113 0.000 1.064 115 I HN 0.140 nan 8.210 nan 0.000 0.414 116 R N 0.748 121.135 120.500 -0.187 0.000 2.066 116 R HA -0.128 4.214 4.340 0.002 0.000 0.232 116 R C 2.300 178.630 176.300 0.049 0.000 1.131 116 R CA 1.183 57.099 56.100 -0.306 0.000 0.955 116 R CB -0.220 29.716 30.300 -0.608 0.000 0.851 116 R HN 0.310 nan 8.270 nan 0.000 0.432 117 K N -0.253 120.157 120.400 0.016 0.000 2.103 117 K HA -0.102 4.219 4.320 0.002 0.000 0.207 117 K C 2.085 178.769 176.600 0.141 0.000 1.048 117 K CA 1.789 58.117 56.287 0.068 0.000 0.930 117 K CB -0.134 32.379 32.500 0.022 0.000 0.716 117 K HN 0.131 nan 8.250 nan 0.000 0.444 118 T N 1.227 115.856 114.554 0.125 0.000 2.737 118 T HA -0.122 4.229 4.350 0.002 0.000 0.265 118 T C 1.836 176.641 174.700 0.175 0.000 1.038 118 T CA 1.020 63.201 62.100 0.135 0.000 1.144 118 T CB -0.055 68.884 68.868 0.118 0.000 0.866 118 T HN 0.173 nan 8.240 nan 0.000 0.434 119 Q N 0.444 120.388 119.800 0.241 0.000 2.079 119 Q HA -0.106 4.235 4.340 0.002 0.000 0.200 119 Q C 2.151 178.280 176.000 0.215 0.000 0.974 119 Q CA 1.194 57.148 55.803 0.253 0.000 0.840 119 Q CB -0.630 28.344 28.738 0.393 0.000 0.898 119 Q HN 0.658 nan 8.270 nan 0.000 0.430 120 H N 0.100 119.279 119.070 0.181 0.000 2.456 120 H HA -0.033 4.524 4.556 0.002 0.000 0.296 120 H C 2.027 177.414 175.328 0.098 0.000 1.079 120 H CA 1.574 57.700 56.048 0.130 0.000 1.322 120 H CB 0.398 30.239 29.762 0.132 0.000 1.388 120 H HN 0.162 nan 8.280 nan 0.000 0.538 121 S N -0.595 115.228 115.700 0.205 0.000 2.357 121 S HA -0.101 4.370 4.470 0.002 0.000 0.221 121 S C 2.131 176.768 174.600 0.062 0.000 1.031 121 S CA 1.610 59.893 58.200 0.139 0.000 0.982 121 S CB -0.383 62.900 63.200 0.139 0.000 0.853 121 S HN 0.519 nan 8.310 nan 0.000 0.458 122 T N 2.765 117.360 114.554 0.068 0.000 2.788 122 T HA 0.069 4.420 4.350 0.002 0.000 0.268 122 T C 1.724 176.440 174.700 0.026 0.000 1.044 122 T CA 1.361 63.491 62.100 0.050 0.000 1.139 122 T CB -0.334 68.570 68.868 0.061 0.000 0.867 122 T HN 0.299 nan 8.240 nan 0.000 0.454 123 L N 0.508 121.729 121.223 -0.003 0.000 2.044 123 L HA -0.051 4.290 4.340 0.002 0.000 0.205 123 L C 2.869 179.734 176.870 -0.009 0.000 1.075 123 L CA 0.914 55.737 54.840 -0.028 0.000 0.747 123 L CB -0.542 41.468 42.059 -0.083 0.000 0.903 123 L HN 0.206 nan 8.230 nan 0.000 0.435 124 S N -0.618 115.032 115.700 -0.083 0.000 2.382 124 S HA -0.186 4.285 4.470 0.002 0.000 0.228 124 S C 2.069 176.716 174.600 0.079 0.000 1.027 124 S CA 1.083 59.278 58.200 -0.008 0.000 0.991 124 S CB -0.262 62.865 63.200 -0.123 0.000 0.823 124 S HN 0.299 nan 8.310 nan 0.000 0.469 125 R N 1.323 121.852 120.500 0.047 0.000 2.073 125 R HA -0.051 4.290 4.340 0.002 0.000 0.234 125 R C 2.042 178.377 176.300 0.058 0.000 1.134 125 R CA 1.359 57.487 56.100 0.048 0.000 0.952 125 R CB -0.180 30.144 30.300 0.041 0.000 0.850 125 R HN 0.330 nan 8.270 nan 0.000 0.433 126 K N -0.478 119.966 120.400 0.072 0.000 2.057 126 K HA -0.165 4.156 4.320 0.002 0.000 0.207 126 K C 1.971 178.652 176.600 0.136 0.000 1.049 126 K CA 1.427 57.763 56.287 0.081 0.000 0.931 126 K CB -0.323 32.219 32.500 0.071 0.000 0.714 126 K HN 0.099 nan 8.250 nan 0.000 0.440 127 F N 1.572 121.513 119.950 -0.015 0.000 2.113 127 F HA -0.174 4.354 4.527 0.003 0.000 0.297 127 F C 1.930 177.731 175.800 0.002 0.000 1.103 127 F CA 0.970 58.964 58.000 -0.010 0.000 1.248 127 F CB -0.476 38.511 39.000 -0.023 0.000 0.999 127 F HN -0.291 nan 8.300 nan 0.000 0.475 128 V N 0.369 120.232 119.914 -0.086 0.000 2.343 128 V HA -0.289 3.833 4.120 0.002 0.000 0.247 128 V C 2.442 178.468 176.094 -0.114 0.000 1.051 128 V CA 2.197 64.391 62.300 -0.177 0.000 1.036 128 V CB -0.692 31.092 31.823 -0.065 0.000 0.654 128 V HN 0.386 nan 8.190 nan 0.000 0.451 129 E N -0.100 120.076 120.200 -0.041 0.000 2.077 129 E HA -0.194 4.157 4.350 0.002 0.000 0.193 129 E C 2.181 178.768 176.600 -0.022 0.000 0.989 129 E CA 1.706 58.096 56.400 -0.018 0.000 0.800 129 E CB 0.021 29.726 29.700 0.008 0.000 0.746 129 E HN 0.461 nan 8.360 nan 0.000 0.452 130 V N 0.914 120.814 119.914 -0.022 0.000 2.307 130 V HA -0.253 3.868 4.120 0.002 0.000 0.245 130 V C 2.394 178.469 176.094 -0.031 0.000 1.045 130 V CA 1.356 63.651 62.300 -0.010 0.000 1.024 130 V CB -0.356 31.484 31.823 0.028 0.000 0.651 130 V HN 0.378 nan 8.190 nan 0.000 0.449 131 M N -0.125 119.390 119.600 -0.141 0.000 2.296 131 M HA -0.085 4.396 4.480 0.002 0.000 0.265 131 M C 2.325 178.613 176.300 -0.020 0.000 1.064 131 M CA 1.355 56.588 55.300 -0.111 0.000 1.109 131 M CB -1.471 30.913 32.600 -0.361 0.000 1.396 131 M HN 0.343 nan 8.290 nan 0.000 0.430 132 S N 0.295 115.964 115.700 -0.052 0.000 2.383 132 S HA -0.142 4.329 4.470 0.002 0.000 0.227 132 S C 1.843 176.451 174.600 0.014 0.000 1.026 132 S CA 1.316 59.501 58.200 -0.024 0.000 0.981 132 S CB -0.120 63.062 63.200 -0.031 0.000 0.818 132 S HN 0.454 nan 8.310 nan 0.000 0.472 133 E N 0.633 120.853 120.200 0.033 0.000 2.106 133 E HA -0.146 4.205 4.350 0.002 0.000 0.192 133 E C 1.709 178.379 176.600 0.116 0.000 0.984 133 E CA 1.006 57.440 56.400 0.057 0.000 0.806 133 E CB -0.411 29.318 29.700 0.050 0.000 0.750 133 E HN 0.557 nan 8.360 nan 0.000 0.458 134 Y N 1.346 121.630 120.300 -0.026 0.000 2.133 134 Y HA -0.143 4.408 4.550 0.002 0.000 0.287 134 Y C 1.752 177.653 175.900 0.003 0.000 1.134 134 Y CA 1.996 60.087 58.100 -0.014 0.000 1.133 134 Y CB -0.610 37.833 38.460 -0.029 0.000 0.987 134 Y HN 0.103 nan 8.280 nan 0.000 0.502 135 N N 0.526 119.192 118.700 -0.057 0.000 2.069 135 N HA -0.190 4.551 4.740 0.002 0.000 0.191 135 N C 2.029 177.486 175.510 -0.088 0.000 1.031 135 N CA 1.626 54.588 53.050 -0.147 0.000 0.852 135 N CB -0.854 37.586 38.487 -0.078 0.000 1.018 135 N HN 0.480 nan 8.380 nan 0.000 0.423 136 A N 0.167 122.971 122.820 -0.027 0.000 1.902 136 A HA -0.153 4.168 4.320 0.002 0.000 0.217 136 A C 2.432 180.023 177.584 0.012 0.000 1.181 136 A CA 2.191 54.224 52.037 -0.006 0.000 0.623 136 A CB -1.144 17.862 19.000 0.011 0.000 0.818 136 A HN 0.361 nan 8.150 nan 0.000 0.443 137 T N -1.256 113.319 114.554 0.034 0.000 2.821 137 T HA -0.113 4.238 4.350 0.002 0.000 0.267 137 T C 2.063 176.817 174.700 0.090 0.000 1.046 137 T CA 1.566 63.718 62.100 0.087 0.000 1.139 137 T CB -0.281 68.669 68.868 0.138 0.000 0.871 137 T HN 0.470 nan 8.240 nan 0.000 0.454 138 Q N 0.619 120.407 119.800 -0.019 0.000 2.167 138 Q HA 0.024 4.365 4.340 0.002 0.000 0.202 138 Q C 2.679 178.678 176.000 -0.001 0.000 0.970 138 Q CA 1.091 56.877 55.803 -0.029 0.000 0.855 138 Q CB -0.485 28.108 28.738 -0.242 0.000 0.911 138 Q HN 0.472 nan 8.270 nan 0.000 0.438 139 S N 1.315 116.999 115.700 -0.027 0.000 2.355 139 S HA -0.159 4.312 4.470 0.002 0.000 0.222 139 S C 1.642 176.236 174.600 -0.010 0.000 1.031 139 S CA 1.442 59.627 58.200 -0.025 0.000 0.993 139 S CB -0.281 62.902 63.200 -0.029 0.000 0.859 139 S HN 0.472 nan 8.310 nan 0.000 0.453 140 D N -0.082 120.328 120.400 0.016 0.000 2.104 140 D HA -0.198 4.443 4.640 0.002 0.000 0.194 140 D C 1.825 178.140 176.300 0.025 0.000 0.994 140 D CA 1.152 55.167 54.000 0.025 0.000 0.830 140 D CB -0.202 40.630 40.800 0.053 0.000 0.959 140 D HN 0.405 nan 8.370 nan 0.000 0.452 141 Y N 1.183 121.407 120.300 -0.126 0.000 2.181 141 Y HA -0.080 4.471 4.550 0.002 0.000 0.288 141 Y C 2.258 178.042 175.900 -0.192 0.000 1.146 141 Y CA 1.607 59.558 58.100 -0.248 0.000 1.164 141 Y CB -0.216 37.889 38.460 -0.592 0.000 0.982 141 Y HN -0.113 nan 8.280 nan 0.000 0.515 142 R N 0.084 120.488 120.500 -0.161 0.000 2.091 142 R HA -0.220 4.121 4.340 0.002 0.000 0.238 142 R C 2.355 178.534 176.300 -0.202 0.000 1.136 142 R CA 1.758 57.733 56.100 -0.209 0.000 0.959 142 R CB -0.458 29.785 30.300 -0.096 0.000 0.856 142 R HN 0.511 nan 8.270 nan 0.000 0.437 143 E N 1.010 121.130 120.200 -0.134 0.000 2.077 143 E HA -0.205 4.146 4.350 0.002 0.000 0.193 143 E C 1.902 178.423 176.600 -0.132 0.000 0.989 143 E CA 1.138 57.475 56.400 -0.106 0.000 0.800 143 E CB 0.103 29.765 29.700 -0.064 0.000 0.746 143 E HN 0.279 nan 8.360 nan 0.000 0.452 144 R N -0.453 119.950 120.500 -0.163 0.000 2.148 144 R HA -0.035 4.307 4.340 0.002 0.000 0.223 144 R C 2.401 178.561 176.300 -0.233 0.000 1.088 144 R CA 1.052 57.055 56.100 -0.161 0.000 0.985 144 R CB -0.171 30.058 30.300 -0.119 0.000 0.880 144 R HN 0.289 nan 8.270 nan 0.000 0.451 145 C N 0.791 119.869 119.300 -0.371 0.000 2.495 145 C HA 0.074 4.535 4.460 0.002 0.000 0.275 145 C C 1.101 175.969 174.990 -0.205 0.000 1.392 145 C CA -0.426 58.376 59.018 -0.360 0.000 1.766 145 C CB -0.567 26.849 27.740 -0.540 0.000 1.933 145 C HN 0.325 nan 8.230 nan 0.000 0.519 146 K N 0.650 120.949 120.400 -0.167 0.000 2.530 146 K HA 0.225 4.546 4.320 0.002 0.000 0.280 146 K C 1.234 177.783 176.600 -0.084 0.000 1.004 146 K CA 1.145 57.366 56.287 -0.109 0.000 1.071 146 K CB -0.061 32.385 32.500 -0.089 0.000 0.876 146 K HN 0.550 nan 8.250 nan 0.000 0.487 147 G N 3.065 111.824 108.800 -0.068 0.000 2.168 147 G HA2 -0.310 3.651 3.960 0.002 0.000 0.263 147 G HA3 -0.310 3.651 3.960 0.002 0.000 0.263 147 G C -0.101 174.769 174.900 -0.050 0.000 0.977 147 G CA 0.488 45.557 45.100 -0.051 0.000 0.659 147 G HN 0.624 nan 8.290 nan 0.000 0.533 148 R N -1.026 119.436 120.500 -0.064 0.000 2.912 148 R HA 0.742 5.083 4.340 0.002 0.000 0.262 148 R C -0.545 175.724 176.300 -0.052 0.000 1.057 148 R CA -1.133 54.934 56.100 -0.056 0.000 0.981 148 R CB 1.308 31.568 30.300 -0.066 0.000 1.201 148 R HN 0.080 nan 8.270 nan 0.000 0.484 149 I N 2.540 123.089 120.570 -0.035 0.000 2.378 149 I HA 0.274 4.446 4.170 0.002 0.000 0.291 149 I C -0.196 175.913 176.117 -0.013 0.000 0.992 149 I CA -0.610 60.676 61.300 -0.023 0.000 1.154 149 I CB 1.590 39.583 38.000 -0.012 0.000 1.315 149 I HN 0.522 nan 8.210 nan 0.000 0.448 150 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 150 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 150 Q CA 0.000 55.818 55.803 0.026 0.000 1.022 150 Q CB 0.000 28.770 28.738 0.053 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481