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 2cv5_1_D DATA FIRST_RESID 27 DATA SEQUENCE KRSRKESYSV YVYKVLKQVH PDTGISSKAM GIMNSFVNDI FERIAGEASR DATA SEQUENCE LAHYNKRSTI TSREIQTAVR LLLPGELAKH AVSEGTKAVT KYTSAK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 27 K C 0.000 176.594 176.600 -0.010 0.000 0.988 27 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 27 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 28 R N 0.071 120.564 120.500 -0.011 0.000 3.059 28 R HA 0.244 4.584 4.340 0.000 0.000 0.161 28 R C -0.676 175.615 176.300 -0.015 0.000 0.758 28 R CA 0.824 56.916 56.100 -0.013 0.000 1.064 28 R CB 0.541 30.833 30.300 -0.014 0.000 1.538 28 R HN 0.091 nan 8.270 nan 0.000 0.574 29 S N 1.123 116.814 115.700 -0.015 0.000 3.783 29 S HA -0.149 4.321 4.470 0.000 0.000 0.497 29 S C -0.802 173.786 174.600 -0.020 0.000 0.804 29 S CA 0.882 59.072 58.200 -0.017 0.000 1.361 29 S CB -1.243 61.948 63.200 -0.015 0.000 0.873 29 S HN 0.468 nan 8.310 nan 0.000 0.671 30 R N 0.958 121.444 120.500 -0.023 0.000 2.297 30 R HA 0.605 4.945 4.340 0.000 0.000 0.308 30 R C -0.250 176.031 176.300 -0.032 0.000 1.029 30 R CA -0.975 55.109 56.100 -0.027 0.000 0.929 30 R CB 0.781 31.065 30.300 -0.027 0.000 1.046 30 R HN 0.427 nan 8.270 nan 0.000 0.461 31 K N 2.438 122.816 120.400 -0.035 0.000 2.274 31 K HA 0.288 4.608 4.320 0.000 0.000 0.262 31 K C -0.906 175.661 176.600 -0.054 0.000 0.961 31 K CA -0.801 55.460 56.287 -0.042 0.000 0.833 31 K CB 2.101 34.580 32.500 -0.035 0.000 1.102 31 K HN 0.556 nan 8.250 nan 0.000 0.436 32 E N 1.236 121.393 120.200 -0.071 0.000 2.392 32 E HA 0.152 4.502 4.350 0.000 0.000 0.259 32 E C -0.469 176.060 176.600 -0.118 0.000 1.108 32 E CA -0.210 56.133 56.400 -0.095 0.000 0.916 32 E CB 1.346 30.975 29.700 -0.118 0.000 0.989 32 E HN 0.643 nan 8.360 nan 0.000 0.432 33 S N 0.375 115.993 115.700 -0.136 0.000 2.643 33 S HA 0.246 4.716 4.470 0.000 0.000 0.270 33 S C -1.063 173.470 174.600 -0.111 0.000 1.166 33 S CA -0.623 57.504 58.200 -0.122 0.000 0.815 33 S CB 0.354 63.537 63.200 -0.029 0.000 1.139 33 S HN 0.512 nan 8.310 nan 0.000 0.472 34 Y N 1.393 121.784 120.300 0.152 0.000 2.466 34 Y HA 0.269 4.819 4.550 0.000 0.000 0.272 34 Y C 2.465 178.482 175.900 0.195 0.000 1.169 34 Y CA 0.496 58.780 58.100 0.306 0.000 1.285 34 Y CB -0.133 38.463 38.460 0.227 0.000 1.078 34 Y HN 0.587 nan 8.280 nan 0.000 0.523 35 S N 0.082 115.882 115.700 0.167 0.000 2.381 35 S HA -0.255 4.215 4.470 0.000 0.000 0.230 35 S C 2.345 176.951 174.600 0.010 0.000 1.052 35 S CA 2.044 60.294 58.200 0.084 0.000 1.068 35 S CB -0.787 62.422 63.200 0.014 0.000 0.918 35 S HN 0.505 nan 8.310 nan 0.000 0.448 36 V N -0.785 118.995 119.914 -0.223 0.000 2.427 36 V HA -0.126 3.995 4.120 0.000 0.000 0.248 36 V C 1.823 177.824 176.094 -0.156 0.000 1.051 36 V CA 1.434 63.573 62.300 -0.267 0.000 1.048 36 V CB -1.344 30.205 31.823 -0.457 0.000 0.666 36 V HN 0.488 nan 8.190 nan 0.000 0.456 37 Y N 0.909 121.304 120.300 0.158 0.000 2.242 37 Y HA 0.032 4.582 4.550 0.000 0.000 0.291 37 Y C 2.720 178.714 175.900 0.158 0.000 1.137 37 Y CA 1.367 59.562 58.100 0.158 0.000 1.181 37 Y CB -1.200 37.375 38.460 0.191 0.000 0.989 37 Y HN 0.113 nan 8.280 nan 0.000 0.527 38 V N -1.020 119.080 119.914 0.309 0.000 2.427 38 V HA -0.303 3.817 4.120 0.000 0.000 0.248 38 V C 1.978 178.178 176.094 0.177 0.000 1.051 38 V CA 1.743 64.180 62.300 0.228 0.000 1.048 38 V CB -0.799 31.159 31.823 0.225 0.000 0.666 38 V HN 0.384 nan 8.190 nan 0.000 0.456 39 Y N 0.879 121.220 120.300 0.068 0.000 2.200 39 Y HA -0.152 4.398 4.550 0.000 0.000 0.290 39 Y C 2.508 178.436 175.900 0.047 0.000 1.137 39 Y CA 1.590 59.715 58.100 0.042 0.000 1.163 39 Y CB -0.060 38.405 38.460 0.009 0.000 0.988 39 Y HN 0.154 nan 8.280 nan 0.000 0.518 40 K N -0.945 119.558 120.400 0.172 0.000 2.057 40 K HA -0.141 4.179 4.320 0.000 0.000 0.207 40 K C 1.958 178.589 176.600 0.051 0.000 1.049 40 K CA 1.562 57.916 56.287 0.112 0.000 0.931 40 K CB -0.411 32.174 32.500 0.141 0.000 0.714 40 K HN 0.162 nan 8.250 nan 0.000 0.440 41 V N 1.663 121.617 119.914 0.066 0.000 2.453 41 V HA -0.202 3.918 4.120 0.000 0.000 0.247 41 V C 2.143 178.230 176.094 -0.011 0.000 1.048 41 V CA 1.160 63.483 62.300 0.038 0.000 1.049 41 V CB -0.309 31.555 31.823 0.067 0.000 0.672 41 V HN 0.257 nan 8.190 nan 0.000 0.457 42 L N 0.336 121.528 121.223 -0.051 0.000 2.046 42 L HA -0.116 4.224 4.340 0.000 0.000 0.208 42 L C 2.374 179.181 176.870 -0.106 0.000 1.077 42 L CA 1.956 56.741 54.840 -0.092 0.000 0.747 42 L CB -0.810 41.121 42.059 -0.213 0.000 0.896 42 L HN 0.132 nan 8.230 nan 0.000 0.432 43 K N -0.325 119.981 120.400 -0.157 0.000 2.147 43 K HA -0.165 4.155 4.320 0.000 0.000 0.205 43 K C 2.071 178.640 176.600 -0.052 0.000 1.049 43 K CA 1.506 57.731 56.287 -0.104 0.000 0.936 43 K CB -0.289 32.164 32.500 -0.077 0.000 0.722 43 K HN 0.599 nan 8.250 nan 0.000 0.446 44 Q N 0.403 120.177 119.800 -0.044 0.000 2.016 44 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 44 Q C 2.205 178.152 176.000 -0.088 0.000 0.978 44 Q CA 1.822 57.598 55.803 -0.045 0.000 0.833 44 Q CB -0.142 28.578 28.738 -0.029 0.000 0.895 44 Q HN 0.296 nan 8.270 nan 0.000 0.427 45 V N -2.889 116.952 119.914 -0.121 0.000 2.871 45 V HA -0.052 4.068 4.120 0.000 0.000 0.256 45 V C -0.010 175.775 176.094 -0.514 0.000 1.082 45 V CA 1.079 63.214 62.300 -0.275 0.000 1.105 45 V CB -0.298 31.379 31.823 -0.244 0.000 0.713 45 V HN 0.287 nan 8.190 nan 0.000 0.473 46 H N -0.268 118.768 119.070 -0.055 0.000 2.895 46 H HA 0.385 4.941 4.556 0.000 0.000 0.282 46 H C -2.490 172.799 175.328 -0.065 0.000 1.338 46 H CA -1.151 54.864 56.048 -0.055 0.000 1.595 46 H CB 1.589 31.315 29.762 -0.060 0.000 1.771 46 H HN 0.089 nan 8.280 nan 0.000 0.573 47 P HA -0.198 nan 4.420 nan 0.000 0.218 47 P C 1.235 178.544 177.300 0.015 0.000 1.146 47 P CA 1.367 64.473 63.100 0.009 0.000 0.813 47 P CB 0.345 32.048 31.700 0.005 0.000 0.778 48 D N -2.702 117.719 120.400 0.034 0.000 2.339 48 D HA -0.000 4.640 4.640 0.000 0.000 0.217 48 D C 0.042 176.343 176.300 0.002 0.000 1.050 48 D CA 0.470 54.482 54.000 0.020 0.000 0.856 48 D CB -0.525 40.289 40.800 0.023 0.000 0.922 48 D HN 0.044 nan 8.370 nan 0.000 0.518 49 T N 0.078 114.627 114.554 -0.009 0.000 2.902 49 T HA 0.611 4.961 4.350 0.000 0.000 0.283 49 T C 0.326 174.984 174.700 -0.069 0.000 1.009 49 T CA -0.413 61.657 62.100 -0.049 0.000 1.051 49 T CB 1.924 70.734 68.868 -0.098 0.000 0.999 49 T HN 0.211 nan 8.240 nan 0.000 0.474 50 G N 0.652 109.432 108.800 -0.034 0.000 3.016 50 G HA2 0.809 4.769 3.960 0.000 0.000 0.270 50 G HA3 0.809 4.769 3.960 0.000 0.000 0.270 50 G C -1.473 173.442 174.900 0.025 0.000 1.352 50 G CA -0.697 44.415 45.100 0.020 0.000 1.060 50 G HN 0.786 nan 8.290 nan 0.000 0.538 51 I N 0.208 120.850 120.570 0.119 0.000 2.644 51 I HA 0.374 4.544 4.170 0.000 0.000 0.291 51 I C 0.202 176.378 176.117 0.100 0.000 1.180 51 I CA -0.747 60.608 61.300 0.093 0.000 1.040 51 I CB 2.123 40.184 38.000 0.103 0.000 1.255 51 I HN 0.673 nan 8.210 nan 0.000 0.422 52 S N 3.985 119.718 115.700 0.056 0.000 2.562 52 S HA 0.074 4.544 4.470 0.000 0.000 0.281 52 S C 1.322 175.951 174.600 0.048 0.000 1.333 52 S CA 0.120 58.346 58.200 0.044 0.000 1.052 52 S CB 1.490 64.705 63.200 0.026 0.000 0.884 52 S HN 0.836 nan 8.310 nan 0.000 0.506 53 S N 2.760 118.483 115.700 0.038 0.000 2.400 53 S HA -0.218 4.252 4.470 0.000 0.000 0.232 53 S C 1.609 176.231 174.600 0.037 0.000 1.025 53 S CA 1.259 59.480 58.200 0.035 0.000 0.993 53 S CB -0.577 62.634 63.200 0.018 0.000 0.808 53 S HN 0.810 nan 8.310 nan 0.000 0.478 54 K N 1.273 121.691 120.400 0.030 0.000 2.097 54 K HA 0.121 4.441 4.320 0.000 0.000 0.205 54 K C 2.483 179.104 176.600 0.035 0.000 1.050 54 K CA 1.063 57.367 56.287 0.029 0.000 0.938 54 K CB -0.540 31.973 32.500 0.021 0.000 0.718 54 K HN 0.508 nan 8.250 nan 0.000 0.442 55 A N 0.740 123.580 122.820 0.035 0.000 1.933 55 A HA -0.197 4.123 4.320 0.000 0.000 0.218 55 A C 2.035 179.652 177.584 0.055 0.000 1.175 55 A CA 1.535 53.593 52.037 0.035 0.000 0.628 55 A CB -0.413 18.604 19.000 0.027 0.000 0.814 55 A HN 0.296 nan 8.150 nan 0.000 0.444 56 M N 0.553 120.194 119.600 0.069 0.000 2.213 56 M HA -0.004 4.476 4.480 0.000 0.000 0.263 56 M C 1.867 178.222 176.300 0.093 0.000 1.062 56 M CA 1.540 56.895 55.300 0.093 0.000 1.105 56 M CB -0.975 31.682 32.600 0.096 0.000 1.385 56 M HN 0.296 nan 8.290 nan 0.000 0.417 57 G N -0.266 108.577 108.800 0.072 0.000 2.408 57 G HA2 -0.148 3.812 3.960 0.000 0.000 0.217 57 G HA3 -0.148 3.812 3.960 0.000 0.000 0.217 57 G C 1.405 176.356 174.900 0.084 0.000 1.150 57 G CA 1.050 46.193 45.100 0.072 0.000 0.776 57 G HN 0.491 nan 8.290 nan 0.000 0.542 58 I N 0.834 121.450 120.570 0.075 0.000 2.179 58 I HA -0.122 4.048 4.170 0.000 0.000 0.242 58 I C 2.799 178.994 176.117 0.130 0.000 1.088 58 I CA 0.952 62.302 61.300 0.083 0.000 1.357 58 I CB -0.186 37.842 38.000 0.047 0.000 1.051 58 I HN 0.052 nan 8.210 nan 0.000 0.409 59 M N -0.207 119.467 119.600 0.124 0.000 2.108 59 M HA -0.225 4.256 4.480 0.000 0.000 0.261 59 M C 2.118 178.555 176.300 0.229 0.000 1.066 59 M CA 1.807 57.215 55.300 0.181 0.000 1.107 59 M CB -1.833 30.855 32.600 0.147 0.000 1.356 59 M HN 0.273 nan 8.290 nan 0.000 0.406 60 N N -0.060 118.755 118.700 0.192 0.000 2.166 60 N HA -0.091 4.649 4.740 0.000 0.000 0.186 60 N C 1.750 177.365 175.510 0.176 0.000 1.019 60 N CA 1.605 54.784 53.050 0.215 0.000 0.856 60 N CB -0.066 38.537 38.487 0.194 0.000 0.993 60 N HN 0.227 nan 8.380 nan 0.000 0.426 61 S N -0.044 115.747 115.700 0.151 0.000 2.368 61 S HA -0.119 4.351 4.470 0.000 0.000 0.225 61 S C 1.579 176.256 174.600 0.129 0.000 1.030 61 S CA 0.732 59.006 58.200 0.123 0.000 0.999 61 S CB -0.358 62.909 63.200 0.111 0.000 0.844 61 S HN 0.384 nan 8.310 nan 0.000 0.459 62 F N 2.550 122.518 119.950 0.030 0.000 2.102 62 F HA -0.114 4.413 4.527 0.000 0.000 0.298 62 F C 2.073 177.867 175.800 -0.011 0.000 1.105 62 F CA 1.040 59.047 58.000 0.013 0.000 1.239 62 F CB -0.625 38.380 39.000 0.009 0.000 0.991 62 F HN -0.034 nan 8.300 nan 0.000 0.474 63 V N 1.131 120.917 119.914 -0.213 0.000 2.343 63 V HA -0.323 3.797 4.120 0.000 0.000 0.247 63 V C 2.258 178.171 176.094 -0.301 0.000 1.051 63 V CA 2.179 64.222 62.300 -0.427 0.000 1.036 63 V CB -0.882 30.604 31.823 -0.561 0.000 0.654 63 V HN 0.403 nan 8.190 nan 0.000 0.451 64 N N 0.075 118.713 118.700 -0.102 0.000 2.188 64 N HA -0.159 4.581 4.740 0.000 0.000 0.184 64 N C 1.697 177.205 175.510 -0.004 0.000 1.018 64 N CA 1.572 54.622 53.050 -0.000 0.000 0.858 64 N CB -0.360 38.157 38.487 0.050 0.000 0.989 64 N HN 0.557 nan 8.380 nan 0.000 0.426 65 D N 1.463 121.824 120.400 -0.065 0.000 2.087 65 D HA -0.111 4.529 4.640 0.000 0.000 0.192 65 D C 1.949 178.196 176.300 -0.089 0.000 0.993 65 D CA 0.791 54.758 54.000 -0.055 0.000 0.828 65 D CB -0.120 40.653 40.800 -0.046 0.000 0.968 65 D HN -0.016 nan 8.370 nan 0.000 0.448 66 I N 0.435 120.854 120.570 -0.251 0.000 2.208 66 I HA -0.217 3.953 4.170 0.000 0.000 0.245 66 I C 2.487 178.533 176.117 -0.119 0.000 1.097 66 I CA 0.827 61.981 61.300 -0.244 0.000 1.363 66 I CB -1.488 36.234 38.000 -0.463 0.000 1.051 66 I HN 0.100 nan 8.210 nan 0.000 0.413 67 F N 2.119 121.936 119.950 -0.221 0.000 2.043 67 F HA -0.291 4.236 4.527 0.000 0.000 0.297 67 F C 2.702 178.448 175.800 -0.089 0.000 1.121 67 F CA 2.092 60.008 58.000 -0.139 0.000 1.199 67 F CB -0.118 38.821 39.000 -0.101 0.000 0.968 67 F HN 0.018 nan 8.300 nan 0.000 0.478 68 E N 0.704 121.099 120.200 0.325 0.000 2.077 68 E HA -0.203 4.147 4.350 0.000 0.000 0.193 68 E C 2.378 178.997 176.600 0.031 0.000 0.989 68 E CA 1.287 57.806 56.400 0.199 0.000 0.800 68 E CB -0.284 29.500 29.700 0.141 0.000 0.746 68 E HN 0.470 nan 8.360 nan 0.000 0.452 69 R N -0.127 120.368 120.500 -0.008 0.000 2.081 69 R HA -0.081 4.259 4.340 0.000 0.000 0.235 69 R C 2.612 178.869 176.300 -0.071 0.000 1.131 69 R CA 1.257 57.336 56.100 -0.036 0.000 0.960 69 R CB -0.330 29.946 30.300 -0.040 0.000 0.856 69 R HN 0.241 nan 8.270 nan 0.000 0.436 70 I N 0.418 120.915 120.570 -0.122 0.000 2.162 70 I HA -0.208 3.963 4.170 0.000 0.000 0.238 70 I C 2.639 178.643 176.117 -0.188 0.000 1.076 70 I CA 1.122 62.325 61.300 -0.162 0.000 1.353 70 I CB -0.445 37.425 38.000 -0.216 0.000 1.063 70 I HN 0.148 nan 8.210 nan 0.000 0.408 71 A N 0.932 123.588 122.820 -0.273 0.000 1.940 71 A HA -0.176 4.144 4.320 0.000 0.000 0.219 71 A C 2.379 179.892 177.584 -0.118 0.000 1.176 71 A CA 2.048 53.943 52.037 -0.238 0.000 0.631 71 A CB -1.489 17.346 19.000 -0.276 0.000 0.814 71 A HN 0.506 nan 8.150 nan 0.000 0.446 72 G N -0.484 108.268 108.800 -0.080 0.000 2.433 72 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 72 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 72 G C 1.471 176.323 174.900 -0.079 0.000 1.186 72 G CA 1.331 46.397 45.100 -0.057 0.000 0.779 72 G HN 0.557 nan 8.290 nan 0.000 0.543 73 E N 1.041 121.195 120.200 -0.076 0.000 2.110 73 E HA 0.029 4.379 4.350 0.000 0.000 0.193 73 E C 2.662 179.202 176.600 -0.101 0.000 0.988 73 E CA 1.446 57.802 56.400 -0.073 0.000 0.804 73 E CB -0.597 29.074 29.700 -0.048 0.000 0.745 73 E HN 0.289 nan 8.360 nan 0.000 0.458 74 A N -0.042 122.716 122.820 -0.104 0.000 1.902 74 A HA -0.180 4.140 4.320 0.000 0.000 0.217 74 A C 2.442 179.959 177.584 -0.112 0.000 1.181 74 A CA 2.001 53.977 52.037 -0.103 0.000 0.623 74 A CB -1.099 17.833 19.000 -0.113 0.000 0.818 74 A HN 0.343 nan 8.150 nan 0.000 0.443 75 S N -0.652 114.983 115.700 -0.110 0.000 2.359 75 S HA -0.214 4.256 4.470 0.000 0.000 0.224 75 S C 2.207 176.714 174.600 -0.155 0.000 1.035 75 S CA 1.664 59.804 58.200 -0.099 0.000 1.018 75 S CB -0.328 62.826 63.200 -0.077 0.000 0.876 75 S HN 0.612 nan 8.310 nan 0.000 0.448 76 R N -0.148 120.198 120.500 -0.255 0.000 2.073 76 R HA -0.001 4.339 4.340 0.000 0.000 0.234 76 R C 2.236 178.087 176.300 -0.748 0.000 1.134 76 R CA 1.331 57.096 56.100 -0.559 0.000 0.952 76 R CB -0.518 29.430 30.300 -0.587 0.000 0.850 76 R HN 0.314 nan 8.270 nan 0.000 0.433 77 L N 0.666 121.646 121.223 -0.405 0.000 1.978 77 L HA -0.234 4.106 4.340 0.000 0.000 0.218 77 L C 2.430 179.231 176.870 -0.115 0.000 1.075 77 L CA 2.245 56.973 54.840 -0.186 0.000 0.767 77 L CB -1.385 40.633 42.059 -0.068 0.000 0.890 77 L HN 0.226 nan 8.230 nan 0.000 0.434 78 A N -1.952 120.810 122.820 -0.097 0.000 1.978 78 A HA -0.270 4.050 4.320 0.000 0.000 0.220 78 A C 2.332 179.887 177.584 -0.047 0.000 1.170 78 A CA 1.765 53.770 52.037 -0.053 0.000 0.636 78 A CB -0.821 18.151 19.000 -0.047 0.000 0.810 78 A HN 0.642 nan 8.150 nan 0.000 0.448 79 H N -1.485 117.484 119.070 -0.168 0.000 2.333 79 H HA -0.140 4.416 4.556 0.000 0.000 0.302 79 H C 1.836 177.163 175.328 -0.002 0.000 1.075 79 H CA 2.018 57.997 56.048 -0.116 0.000 1.348 79 H CB -0.271 29.388 29.762 -0.173 0.000 1.393 79 H HN 0.524 nan 8.280 nan 0.000 0.509 80 Y N 1.106 121.515 120.300 0.181 0.000 2.256 80 Y HA -0.123 4.428 4.550 0.000 0.000 0.288 80 Y C 2.162 178.072 175.900 0.018 0.000 1.155 80 Y CA 0.842 59.009 58.100 0.112 0.000 1.203 80 Y CB -0.604 37.902 38.460 0.076 0.000 0.980 80 Y HN 0.294 nan 8.280 nan 0.000 0.530 81 N N 0.680 119.461 118.700 0.136 0.000 2.314 81 N HA -0.040 4.700 4.740 0.000 0.000 0.200 81 N C -0.131 175.376 175.510 -0.005 0.000 1.135 81 N CA 0.215 53.300 53.050 0.059 0.000 0.835 81 N CB 0.168 38.684 38.487 0.048 0.000 0.989 81 N HN 0.127 nan 8.380 nan 0.000 0.478 82 K N 0.347 120.712 120.400 -0.058 0.000 3.071 82 K HA -0.196 4.124 4.320 0.000 0.000 0.265 82 K C -0.433 176.121 176.600 -0.076 0.000 1.060 82 K CA 0.678 56.904 56.287 -0.102 0.000 0.767 82 K CB -1.726 30.736 32.500 -0.063 0.000 1.241 82 K HN 0.450 nan 8.250 nan 0.000 0.486 83 R N -0.129 120.329 120.500 -0.069 0.000 2.637 83 R HA 0.278 4.618 4.340 0.000 0.000 0.291 83 R C 1.295 177.566 176.300 -0.049 0.000 0.963 83 R CA 0.016 56.089 56.100 -0.046 0.000 0.901 83 R CB 1.196 31.479 30.300 -0.030 0.000 1.160 83 R HN 0.206 nan 8.270 nan 0.000 0.457 84 S N -0.446 115.232 115.700 -0.036 0.000 2.575 84 S HA -0.023 4.447 4.470 0.000 0.000 0.215 84 S C 0.701 175.290 174.600 -0.019 0.000 0.966 84 S CA -0.060 58.123 58.200 -0.027 0.000 0.911 84 S CB 0.346 63.533 63.200 -0.021 0.000 0.780 84 S HN 0.532 nan 8.310 nan 0.000 0.514 85 T N 1.285 115.827 114.554 -0.020 0.000 2.841 85 T HA 0.600 4.950 4.350 0.000 0.000 0.285 85 T C -0.745 173.941 174.700 -0.024 0.000 0.991 85 T CA -0.849 61.240 62.100 -0.018 0.000 0.966 85 T CB 0.660 69.521 68.868 -0.012 0.000 0.962 85 T HN 0.274 nan 8.240 nan 0.000 0.438 86 I N 5.542 126.095 120.570 -0.027 0.000 2.352 86 I HA 0.315 4.485 4.170 0.000 0.000 0.290 86 I C 1.163 177.259 176.117 -0.037 0.000 1.036 86 I CA -0.217 61.060 61.300 -0.039 0.000 1.336 86 I CB 1.305 39.275 38.000 -0.050 0.000 1.407 86 I HN 0.799 nan 8.210 nan 0.000 0.497 87 T N 0.613 115.145 114.554 -0.036 0.000 2.905 87 T HA 0.214 4.564 4.350 0.000 0.000 0.283 87 T C 1.121 175.797 174.700 -0.039 0.000 1.031 87 T CA -0.168 61.914 62.100 -0.031 0.000 1.002 87 T CB 1.501 70.358 68.868 -0.018 0.000 1.200 87 T HN 0.556 nan 8.240 nan 0.000 0.560 88 S N -0.305 115.375 115.700 -0.034 0.000 2.440 88 S HA -0.172 4.298 4.470 0.000 0.000 0.238 88 S C 1.978 176.559 174.600 -0.032 0.000 1.010 88 S CA 0.921 59.098 58.200 -0.038 0.000 0.972 88 S CB -0.674 62.510 63.200 -0.026 0.000 0.774 88 S HN 0.773 nan 8.310 nan 0.000 0.501 89 R N 1.029 121.515 120.500 -0.024 0.000 2.073 89 R HA -0.004 4.336 4.340 0.000 0.000 0.229 89 R C 2.104 178.389 176.300 -0.026 0.000 1.120 89 R CA 1.449 57.537 56.100 -0.019 0.000 0.967 89 R CB -0.197 30.096 30.300 -0.011 0.000 0.862 89 R HN 0.364 nan 8.270 nan 0.000 0.436 90 E N 0.419 120.599 120.200 -0.033 0.000 2.077 90 E HA -0.149 4.201 4.350 0.000 0.000 0.193 90 E C 1.783 178.349 176.600 -0.056 0.000 0.989 90 E CA 1.026 57.401 56.400 -0.042 0.000 0.800 90 E CB -0.090 29.579 29.700 -0.051 0.000 0.746 90 E HN 0.269 nan 8.360 nan 0.000 0.452 91 I N 0.827 121.356 120.570 -0.068 0.000 2.208 91 I HA -0.281 3.889 4.170 0.000 0.000 0.245 91 I C 2.429 178.507 176.117 -0.066 0.000 1.097 91 I CA 1.432 62.680 61.300 -0.086 0.000 1.363 91 I CB -1.170 36.770 38.000 -0.100 0.000 1.051 91 I HN 0.260 nan 8.210 nan 0.000 0.413 92 Q N 0.704 120.476 119.800 -0.047 0.000 2.030 92 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 92 Q C 2.298 178.282 176.000 -0.026 0.000 0.986 92 Q CA 3.158 58.942 55.803 -0.032 0.000 0.843 92 Q CB -0.060 28.665 28.738 -0.021 0.000 0.904 92 Q HN 0.647 nan 8.270 nan 0.000 0.420 93 T N -1.983 112.558 114.554 -0.021 0.000 2.867 93 T HA -0.021 4.329 4.350 0.000 0.000 0.268 93 T C 1.811 176.501 174.700 -0.017 0.000 1.057 93 T CA 1.099 63.191 62.100 -0.012 0.000 1.136 93 T CB -0.427 68.440 68.868 -0.001 0.000 0.874 93 T HN 0.359 nan 8.240 nan 0.000 0.466 94 A N 1.110 123.911 122.820 -0.032 0.000 1.902 94 A HA 0.064 4.384 4.320 0.000 0.000 0.217 94 A C 2.643 180.204 177.584 -0.039 0.000 1.181 94 A CA 1.665 53.678 52.037 -0.040 0.000 0.623 94 A CB -1.127 17.832 19.000 -0.068 0.000 0.818 94 A HN 0.438 nan 8.150 nan 0.000 0.443 95 V N 0.040 119.928 119.914 -0.043 0.000 2.407 95 V HA -0.263 3.857 4.120 0.000 0.000 0.248 95 V C 2.602 178.683 176.094 -0.021 0.000 1.055 95 V CA 2.224 64.502 62.300 -0.036 0.000 1.049 95 V CB -0.796 31.006 31.823 -0.035 0.000 0.662 95 V HN 0.529 nan 8.190 nan 0.000 0.455 96 R N -0.646 119.844 120.500 -0.017 0.000 2.148 96 R HA -0.004 4.336 4.340 0.000 0.000 0.223 96 R C 2.182 178.477 176.300 -0.008 0.000 1.088 96 R CA 1.017 57.109 56.100 -0.012 0.000 0.985 96 R CB -0.232 30.063 30.300 -0.009 0.000 0.880 96 R HN 0.432 nan 8.270 nan 0.000 0.451 97 L N -0.103 121.116 121.223 -0.007 0.000 2.127 97 L HA -0.095 4.246 4.340 0.000 0.000 0.203 97 L C 1.887 178.755 176.870 -0.002 0.000 1.080 97 L CA 0.572 55.412 54.840 -0.000 0.000 0.768 97 L CB -0.128 41.935 42.059 0.007 0.000 0.924 97 L HN 0.127 nan 8.230 nan 0.000 0.444 98 L N -0.398 120.819 121.223 -0.009 0.000 2.162 98 L HA 0.088 4.428 4.340 0.000 0.000 0.205 98 L C 1.023 177.893 176.870 -0.001 0.000 1.086 98 L CA 1.037 55.873 54.840 -0.007 0.000 0.778 98 L CB -0.633 41.414 42.059 -0.019 0.000 0.928 98 L HN 0.103 nan 8.230 nan 0.000 0.446 99 L N 2.025 123.246 121.223 -0.003 0.000 2.312 99 L HA 0.301 4.641 4.340 0.000 0.000 0.281 99 L C -1.925 174.943 176.870 -0.004 0.000 1.070 99 L CA -1.642 53.200 54.840 0.003 0.000 0.805 99 L CB 0.812 42.874 42.059 0.005 0.000 1.174 99 L HN -0.013 nan 8.230 nan 0.000 0.434 100 P HA 0.084 nan 4.420 nan 0.000 0.275 100 P C 0.694 177.975 177.300 -0.031 0.000 1.227 100 P CA 0.041 63.134 63.100 -0.012 0.000 0.781 100 P CB 1.259 32.956 31.700 -0.004 0.000 0.906 101 G N 3.855 112.632 108.800 -0.037 0.000 3.376 101 G HA2 -0.384 3.576 3.960 0.000 0.000 0.286 101 G HA3 -0.384 3.576 3.960 0.000 0.000 0.286 101 G C 1.218 176.054 174.900 -0.108 0.000 0.909 101 G CA 0.963 46.028 45.100 -0.059 0.000 0.769 101 G HN 0.565 nan 8.290 nan 0.000 1.194 102 E N -0.080 120.031 120.200 -0.149 0.000 2.118 102 E HA -0.077 4.273 4.350 0.000 0.000 0.195 102 E C 2.719 179.083 176.600 -0.393 0.000 0.992 102 E CA 0.994 57.204 56.400 -0.317 0.000 0.804 102 E CB -0.462 29.058 29.700 -0.299 0.000 0.741 102 E HN 0.323 nan 8.360 nan 0.000 0.458 103 L N 0.754 121.877 121.223 -0.167 0.000 2.079 103 L HA -0.168 4.172 4.340 0.000 0.000 0.210 103 L C 2.180 179.029 176.870 -0.034 0.000 1.081 103 L CA 1.815 56.624 54.840 -0.052 0.000 0.752 103 L CB -0.926 41.137 42.059 0.006 0.000 0.896 103 L HN 0.058 nan 8.230 nan 0.000 0.433 104 A N -0.938 121.847 122.820 -0.059 0.000 1.841 104 A HA -0.210 4.110 4.320 0.000 0.000 0.214 104 A C 2.284 179.853 177.584 -0.026 0.000 1.195 104 A CA 1.654 53.672 52.037 -0.031 0.000 0.611 104 A CB -0.429 18.552 19.000 -0.032 0.000 0.835 104 A HN 0.394 nan 8.150 nan 0.000 0.443 105 K N -0.804 119.553 120.400 -0.071 0.000 2.059 105 K HA -0.241 4.079 4.320 0.000 0.000 0.212 105 K C 1.914 178.555 176.600 0.068 0.000 1.050 105 K CA 1.987 58.255 56.287 -0.030 0.000 0.927 105 K CB -0.529 31.927 32.500 -0.074 0.000 0.714 105 K HN 0.754 nan 8.250 nan 0.000 0.447 106 H N -0.085 118.986 119.070 0.002 0.000 2.290 106 H HA -0.138 4.418 4.556 0.000 0.000 0.298 106 H C 2.290 177.619 175.328 0.001 0.000 1.087 106 H CA 0.818 56.867 56.048 0.002 0.000 1.291 106 H CB -0.068 29.697 29.762 0.005 0.000 1.369 106 H HN 0.320 nan 8.280 nan 0.000 0.492 107 A N 0.730 123.631 122.820 0.135 0.000 1.908 107 A HA -0.169 4.151 4.320 0.000 0.000 0.218 107 A C 2.653 180.260 177.584 0.038 0.000 1.181 107 A CA 1.743 53.819 52.037 0.065 0.000 0.627 107 A CB -0.873 18.150 19.000 0.040 0.000 0.818 107 A HN 0.217 nan 8.150 nan 0.000 0.445 108 V N -0.140 119.795 119.914 0.035 0.000 2.287 108 V HA -0.253 3.867 4.120 0.000 0.000 0.248 108 V C 2.781 178.891 176.094 0.027 0.000 1.053 108 V CA 2.338 64.651 62.300 0.021 0.000 1.027 108 V CB -1.019 30.814 31.823 0.016 0.000 0.646 108 V HN 0.570 nan 8.190 nan 0.000 0.447 109 S N -0.346 115.382 115.700 0.046 0.000 2.359 109 S HA -0.230 4.240 4.470 0.000 0.000 0.223 109 S C 1.968 176.583 174.600 0.024 0.000 1.039 109 S CA 1.709 59.932 58.200 0.039 0.000 1.042 109 S CB -0.375 62.857 63.200 0.053 0.000 0.915 109 S HN 0.658 nan 8.310 nan 0.000 0.439 110 E N 0.747 120.961 120.200 0.024 0.000 2.077 110 E HA -0.109 4.241 4.350 0.000 0.000 0.193 110 E C 2.380 178.985 176.600 0.008 0.000 0.989 110 E CA 1.205 57.612 56.400 0.012 0.000 0.800 110 E CB -0.754 28.953 29.700 0.012 0.000 0.746 110 E HN 0.569 nan 8.360 nan 0.000 0.452 111 G N 1.138 109.941 108.800 0.005 0.000 2.433 111 G HA2 -0.266 3.695 3.960 0.000 0.000 0.216 111 G HA3 -0.266 3.695 3.960 0.000 0.000 0.216 111 G C 1.713 176.614 174.900 0.000 0.000 1.186 111 G CA 1.555 46.651 45.100 -0.006 0.000 0.779 111 G HN 0.223 nan 8.290 nan 0.000 0.543 112 T N 0.475 115.033 114.554 0.007 0.000 2.708 112 T HA -0.095 4.255 4.350 0.000 0.000 0.266 112 T C 2.201 176.912 174.700 0.019 0.000 1.037 112 T CA 1.510 63.618 62.100 0.012 0.000 1.146 112 T CB -0.177 68.699 68.868 0.013 0.000 0.865 112 T HN 0.345 nan 8.240 nan 0.000 0.435 113 K N 1.102 121.513 120.400 0.018 0.000 2.044 113 K HA -0.125 4.195 4.320 0.000 0.000 0.210 113 K C 2.539 179.158 176.600 0.032 0.000 1.049 113 K CA 1.453 57.753 56.287 0.022 0.000 0.927 113 K CB -0.380 32.130 32.500 0.016 0.000 0.713 113 K HN 0.299 nan 8.250 nan 0.000 0.443 114 A N 0.541 123.378 122.820 0.028 0.000 1.933 114 A HA -0.109 4.211 4.320 0.000 0.000 0.218 114 A C 2.236 179.863 177.584 0.072 0.000 1.175 114 A CA 1.636 53.697 52.037 0.040 0.000 0.628 114 A CB -0.534 18.474 19.000 0.013 0.000 0.814 114 A HN 0.194 nan 8.150 nan 0.000 0.444 115 V N 0.562 120.508 119.914 0.054 0.000 2.270 115 V HA -0.247 3.873 4.120 0.000 0.000 0.245 115 V C 3.025 179.189 176.094 0.117 0.000 1.043 115 V CA 2.506 64.858 62.300 0.087 0.000 1.014 115 V CB -1.558 30.293 31.823 0.047 0.000 0.645 115 V HN 0.818 nan 8.190 nan 0.000 0.447 116 T N -0.936 113.659 114.554 0.069 0.000 2.699 116 T HA -0.354 3.996 4.350 0.000 0.000 0.268 116 T C 1.865 176.597 174.700 0.054 0.000 1.036 116 T CA 2.060 64.191 62.100 0.052 0.000 1.147 116 T CB -0.418 68.469 68.868 0.031 0.000 0.862 116 T HN 0.453 nan 8.240 nan 0.000 0.446 117 K N -0.330 120.109 120.400 0.064 0.000 2.097 117 K HA -0.138 4.182 4.320 0.000 0.000 0.206 117 K C 2.255 178.897 176.600 0.069 0.000 1.049 117 K CA 1.179 57.500 56.287 0.056 0.000 0.933 117 K CB -0.328 32.207 32.500 0.059 0.000 0.717 117 K HN 0.522 nan 8.250 nan 0.000 0.442 118 Y N 1.570 121.871 120.300 0.001 0.000 2.184 118 Y HA -0.198 4.352 4.550 0.000 0.000 0.290 118 Y C 2.351 178.252 175.900 0.001 0.000 1.129 118 Y CA 2.307 60.408 58.100 0.002 0.000 1.144 118 Y CB -0.625 37.836 38.460 0.001 0.000 0.995 118 Y HN 0.214 nan 8.280 nan 0.000 0.513 119 T N -2.991 111.560 114.554 -0.006 0.000 2.833 119 T HA -0.140 4.210 4.350 0.000 0.000 0.269 119 T C 1.806 176.429 174.700 -0.127 0.000 1.054 119 T CA 1.451 63.501 62.100 -0.084 0.000 1.135 119 T CB -0.779 68.110 68.868 0.035 0.000 0.869 119 T HN 0.254 nan 8.240 nan 0.000 0.466 120 S N 1.116 116.765 115.700 -0.085 0.000 2.720 120 S HA 0.523 4.993 4.470 0.000 0.000 0.222 120 S C 1.523 176.061 174.600 -0.104 0.000 0.958 120 S CA 0.358 58.515 58.200 -0.071 0.000 0.943 120 S CB -0.817 62.362 63.200 -0.035 0.000 0.779 120 S HN 0.958 nan 8.310 nan 0.000 0.526 121 A N 0.828 123.534 122.820 -0.190 0.000 2.790 121 A HA -0.271 4.049 4.320 0.000 0.000 0.277 121 A C 0.761 178.275 177.584 -0.116 0.000 1.435 121 A CA 1.258 53.172 52.037 -0.204 0.000 0.877 121 A CB -1.784 17.127 19.000 -0.148 0.000 1.007 121 A HN 0.544 nan 8.150 nan 0.000 0.613 122 K N 0.000 120.351 120.400 -0.082 0.000 2.780 122 K HA 0.000 4.320 4.320 0.000 0.000 0.191 122 K CA 0.000 56.266 56.287 -0.034 0.000 0.838 122 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543