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 3lel_1_H DATA FIRST_RESID 27 DATA SEQUENCE RKTRKESYAI YVYKVLKQVH PDTGISSKAM SIMNSFVNDV 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 R HA 0.000 nan 4.340 nan 0.000 0.208 27 R C 0.000 176.295 176.300 -0.008 0.000 0.893 27 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 27 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 28 K N 0.649 121.044 120.400 -0.008 0.000 2.598 28 K HA 0.108 4.428 4.320 -0.000 0.000 0.214 28 K C -0.368 176.225 176.600 -0.011 0.000 1.575 28 K CA 0.311 56.592 56.287 -0.010 0.000 1.042 28 K CB 1.032 33.526 32.500 -0.009 0.000 1.338 28 K HN -0.012 nan 8.250 nan 0.000 0.590 29 T N 3.503 118.051 114.554 -0.010 0.000 2.525 29 T HA -0.103 4.247 4.350 -0.000 0.000 0.239 29 T C 0.056 174.748 174.700 -0.014 0.000 1.047 29 T CA 0.679 62.772 62.100 -0.011 0.000 1.215 29 T CB -0.210 68.652 68.868 -0.010 0.000 1.025 29 T HN 0.160 nan 8.240 nan 0.000 0.487 30 R N 2.554 123.044 120.500 -0.016 0.000 2.458 30 R HA 0.076 4.416 4.340 -0.000 0.000 0.303 30 R C 0.563 176.849 176.300 -0.023 0.000 1.013 30 R CA -0.103 55.985 56.100 -0.021 0.000 1.026 30 R CB 0.229 30.515 30.300 -0.023 0.000 0.948 30 R HN 0.323 nan 8.270 nan 0.000 0.417 31 K N 3.878 124.265 120.400 -0.022 0.000 2.319 31 K HA 0.032 4.352 4.320 -0.000 0.000 0.237 31 K C -0.715 175.867 176.600 -0.030 0.000 1.113 31 K CA -0.383 55.890 56.287 -0.023 0.000 1.072 31 K CB 0.170 32.662 32.500 -0.013 0.000 1.734 31 K HN 0.483 nan 8.250 nan 0.000 0.429 32 E N 1.201 121.372 120.200 -0.047 0.000 2.328 32 E HA 0.110 4.459 4.350 -0.000 0.000 0.265 32 E C -0.353 176.190 176.600 -0.095 0.000 1.057 32 E CA -0.316 56.042 56.400 -0.069 0.000 0.916 32 E CB 0.612 30.258 29.700 -0.091 0.000 0.993 32 E HN 0.411 nan 8.360 nan 0.000 0.446 33 S N 2.790 118.451 115.700 -0.065 0.000 2.751 33 S HA 0.299 4.768 4.470 -0.000 0.000 0.310 33 S C -0.204 174.383 174.600 -0.022 0.000 1.128 33 S CA -0.915 57.264 58.200 -0.035 0.000 0.931 33 S CB 0.439 63.674 63.200 0.057 0.000 1.177 33 S HN 0.564 nan 8.310 nan 0.000 0.530 34 Y N 0.602 120.980 120.300 0.129 0.000 2.462 34 Y HA 0.371 4.920 4.550 -0.000 0.000 0.293 34 Y C 2.325 178.357 175.900 0.219 0.000 1.195 34 Y CA 0.138 58.384 58.100 0.243 0.000 1.276 34 Y CB -0.805 37.754 38.460 0.165 0.000 1.082 34 Y HN 0.841 nan 8.280 nan 0.000 0.514 35 A N 1.225 124.179 122.820 0.223 0.000 1.915 35 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 35 A C 2.150 179.794 177.584 0.100 0.000 1.198 35 A CA 2.589 54.707 52.037 0.134 0.000 0.647 35 A CB -1.022 18.009 19.000 0.052 0.000 0.825 35 A HN 0.674 nan 8.150 nan 0.000 0.456 36 I N -4.790 115.753 120.570 -0.046 0.000 2.584 36 I HA -0.085 4.084 4.170 -0.000 0.000 0.255 36 I C 2.264 178.297 176.117 -0.140 0.000 1.145 36 I CA 1.117 62.312 61.300 -0.175 0.000 1.462 36 I CB -0.552 37.204 38.000 -0.407 0.000 1.102 36 I HN 0.284 nan 8.210 nan 0.000 0.433 37 Y N 1.489 121.878 120.300 0.149 0.000 2.242 37 Y HA -0.059 4.491 4.550 -0.000 0.000 0.291 37 Y C 2.708 178.706 175.900 0.163 0.000 1.137 37 Y CA 1.142 59.336 58.100 0.156 0.000 1.181 37 Y CB -0.749 37.819 38.460 0.179 0.000 0.989 37 Y HN -0.044 nan 8.280 nan 0.000 0.527 38 V N -0.707 119.393 119.914 0.311 0.000 2.332 38 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 38 V C 1.962 178.155 176.094 0.166 0.000 1.055 38 V CA 2.033 64.463 62.300 0.217 0.000 1.038 38 V CB -0.817 31.129 31.823 0.205 0.000 0.651 38 V HN 0.428 nan 8.190 nan 0.000 0.450 39 Y N 0.875 121.208 120.300 0.055 0.000 2.133 39 Y HA -0.173 4.376 4.550 -0.000 0.000 0.287 39 Y C 2.593 178.508 175.900 0.026 0.000 1.134 39 Y CA 1.770 59.884 58.100 0.024 0.000 1.133 39 Y CB -0.184 38.270 38.460 -0.010 0.000 0.987 39 Y HN 0.103 nan 8.280 nan 0.000 0.502 40 K N -0.685 119.824 120.400 0.182 0.000 2.059 40 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 40 K C 1.930 178.556 176.600 0.044 0.000 1.050 40 K CA 2.008 58.359 56.287 0.108 0.000 0.927 40 K CB -0.674 31.899 32.500 0.122 0.000 0.714 40 K HN 0.219 nan 8.250 nan 0.000 0.447 41 V N 1.435 121.386 119.914 0.062 0.000 2.453 41 V HA -0.197 3.922 4.120 -0.000 0.000 0.247 41 V C 2.156 178.234 176.094 -0.026 0.000 1.048 41 V CA 1.181 63.500 62.300 0.033 0.000 1.049 41 V CB -0.343 31.520 31.823 0.067 0.000 0.672 41 V HN 0.260 nan 8.190 nan 0.000 0.457 42 L N 0.307 121.488 121.223 -0.071 0.000 2.079 42 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 42 L C 2.365 179.144 176.870 -0.152 0.000 1.081 42 L CA 1.972 56.736 54.840 -0.127 0.000 0.752 42 L CB -0.762 41.151 42.059 -0.243 0.000 0.896 42 L HN 0.126 nan 8.230 nan 0.000 0.433 43 K N -0.301 119.976 120.400 -0.205 0.000 2.147 43 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 43 K C 2.068 178.626 176.600 -0.070 0.000 1.049 43 K CA 1.452 57.651 56.287 -0.148 0.000 0.936 43 K CB -0.303 32.132 32.500 -0.108 0.000 0.722 43 K HN 0.599 nan 8.250 nan 0.000 0.446 44 Q N 0.312 120.079 119.800 -0.055 0.000 1.994 44 Q HA -0.100 4.239 4.340 -0.000 0.000 0.198 44 Q C 2.156 178.102 176.000 -0.091 0.000 0.976 44 Q CA 1.730 57.504 55.803 -0.049 0.000 0.828 44 Q CB -0.253 28.468 28.738 -0.028 0.000 0.894 44 Q HN 0.251 nan 8.270 nan 0.000 0.432 45 V N -2.268 117.575 119.914 -0.118 0.000 2.594 45 V HA -0.115 4.004 4.120 -0.000 0.000 0.253 45 V C 0.530 176.354 176.094 -0.451 0.000 1.069 45 V CA 1.327 63.477 62.300 -0.251 0.000 1.082 45 V CB -0.249 31.449 31.823 -0.209 0.000 0.680 45 V HN 0.344 nan 8.190 nan 0.000 0.469 46 H N 0.182 119.209 119.070 -0.071 0.000 2.826 46 H HA 0.277 4.833 4.556 -0.000 0.000 0.255 46 H C -2.456 172.816 175.328 -0.092 0.000 1.427 46 H CA -0.957 55.047 56.048 -0.073 0.000 1.521 46 H CB 1.372 31.088 29.762 -0.077 0.000 1.934 46 H HN 0.275 nan 8.280 nan 0.000 0.644 47 P HA -0.032 nan 4.420 nan 0.000 0.230 47 P C 0.700 177.999 177.300 -0.002 0.000 1.158 47 P CA 0.760 63.852 63.100 -0.013 0.000 0.769 47 P CB 0.642 32.337 31.700 -0.009 0.000 0.807 48 D N -0.684 119.729 120.400 0.021 0.000 2.328 48 D HA 0.070 4.710 4.640 -0.000 0.000 0.221 48 D C 0.064 176.357 176.300 -0.011 0.000 1.072 48 D CA 0.582 54.587 54.000 0.010 0.000 0.850 48 D CB 0.091 40.901 40.800 0.017 0.000 0.922 48 D HN 0.134 nan 8.370 nan 0.000 0.516 49 T N -0.820 113.716 114.554 -0.029 0.000 2.863 49 T HA 0.703 5.052 4.350 -0.000 0.000 0.285 49 T C 0.346 175.005 174.700 -0.068 0.000 1.009 49 T CA -0.917 61.145 62.100 -0.063 0.000 0.989 49 T CB 2.351 71.142 68.868 -0.127 0.000 1.004 49 T HN -0.027 nan 8.240 nan 0.000 0.455 50 G N 0.553 109.334 108.800 -0.032 0.000 2.735 50 G HA2 0.824 4.783 3.960 -0.000 0.000 0.301 50 G HA3 0.824 4.783 3.960 -0.000 0.000 0.301 50 G C -1.527 173.384 174.900 0.019 0.000 1.279 50 G CA -0.792 44.322 45.100 0.022 0.000 1.019 50 G HN 0.815 nan 8.290 nan 0.000 0.497 51 I N 0.193 120.810 120.570 0.078 0.000 2.607 51 I HA 0.406 4.576 4.170 -0.000 0.000 0.290 51 I C 0.420 176.576 176.117 0.064 0.000 1.129 51 I CA -0.689 60.646 61.300 0.058 0.000 1.042 51 I CB 2.176 40.217 38.000 0.068 0.000 1.242 51 I HN 0.675 nan 8.210 nan 0.000 0.421 52 S N 4.089 119.811 115.700 0.036 0.000 2.593 52 S HA 0.186 4.655 4.470 -0.000 0.000 0.269 52 S C 0.910 175.532 174.600 0.037 0.000 1.334 52 S CA -0.076 58.143 58.200 0.031 0.000 1.015 52 S CB 1.647 64.857 63.200 0.017 0.000 0.912 52 S HN 0.689 nan 8.310 nan 0.000 0.541 53 S N 1.774 117.492 115.700 0.030 0.000 2.383 53 S HA -0.076 4.394 4.470 -0.000 0.000 0.227 53 S C 1.832 176.450 174.600 0.031 0.000 1.026 53 S CA 1.259 59.477 58.200 0.031 0.000 0.981 53 S CB -0.459 62.753 63.200 0.020 0.000 0.818 53 S HN 0.780 nan 8.310 nan 0.000 0.472 54 K N 1.275 121.690 120.400 0.024 0.000 2.034 54 K HA -0.153 4.167 4.320 -0.000 0.000 0.214 54 K C 2.261 178.877 176.600 0.027 0.000 1.051 54 K CA 1.605 57.906 56.287 0.022 0.000 0.931 54 K CB -0.343 32.166 32.500 0.016 0.000 0.715 54 K HN 0.349 nan 8.250 nan 0.000 0.446 55 A N 0.722 123.557 122.820 0.024 0.000 1.968 55 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 55 A C 2.057 179.663 177.584 0.036 0.000 1.169 55 A CA 1.336 53.387 52.037 0.022 0.000 0.638 55 A CB -0.364 18.642 19.000 0.011 0.000 0.812 55 A HN 0.340 nan 8.150 nan 0.000 0.446 56 M N -0.085 119.546 119.600 0.050 0.000 2.099 56 M HA -0.068 4.411 4.480 -0.000 0.000 0.262 56 M C 2.146 178.493 176.300 0.078 0.000 1.067 56 M CA 2.410 57.753 55.300 0.072 0.000 1.124 56 M CB -0.790 31.860 32.600 0.084 0.000 1.353 56 M HN 0.289 nan 8.290 nan 0.000 0.410 57 S N 0.572 116.311 115.700 0.065 0.000 2.359 57 S HA -0.163 4.307 4.470 -0.000 0.000 0.223 57 S C 1.963 176.609 174.600 0.076 0.000 1.039 57 S CA 1.940 60.181 58.200 0.068 0.000 1.042 57 S CB -0.605 62.625 63.200 0.050 0.000 0.915 57 S HN 0.609 nan 8.310 nan 0.000 0.439 58 I N 1.735 122.343 120.570 0.064 0.000 2.181 58 I HA -0.239 3.930 4.170 -0.000 0.000 0.247 58 I C 2.386 178.569 176.117 0.110 0.000 1.081 58 I CA 1.621 62.965 61.300 0.072 0.000 1.340 58 I CB -1.242 36.785 38.000 0.044 0.000 1.036 58 I HN 0.434 nan 8.210 nan 0.000 0.417 59 M N -0.044 119.615 119.600 0.098 0.000 2.254 59 M HA -0.138 4.342 4.480 -0.000 0.000 0.265 59 M C 1.938 178.347 176.300 0.183 0.000 1.066 59 M CA 1.267 56.647 55.300 0.133 0.000 1.123 59 M CB -1.575 31.076 32.600 0.086 0.000 1.388 59 M HN 0.291 nan 8.290 nan 0.000 0.425 60 N N 0.508 119.298 118.700 0.150 0.000 2.270 60 N HA -0.056 4.683 4.740 -0.000 0.000 0.181 60 N C 1.618 177.195 175.510 0.112 0.000 1.016 60 N CA 1.283 54.428 53.050 0.158 0.000 0.870 60 N CB 0.101 38.686 38.487 0.164 0.000 0.979 60 N HN 0.135 nan 8.380 nan 0.000 0.431 61 S N -0.435 115.331 115.700 0.111 0.000 2.357 61 S HA -0.045 4.425 4.470 -0.000 0.000 0.221 61 S C 1.576 176.219 174.600 0.072 0.000 1.031 61 S CA 0.683 58.932 58.200 0.082 0.000 0.982 61 S CB -0.465 62.785 63.200 0.083 0.000 0.853 61 S HN 0.504 nan 8.310 nan 0.000 0.458 62 F N 2.570 122.514 119.950 -0.011 0.000 2.095 62 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 62 F C 2.077 177.843 175.800 -0.056 0.000 1.104 62 F CA 1.307 59.294 58.000 -0.022 0.000 1.232 62 F CB -0.616 38.374 39.000 -0.017 0.000 0.987 62 F HN -0.037 nan 8.300 nan 0.000 0.475 63 V N 1.406 121.249 119.914 -0.118 0.000 2.261 63 V HA -0.338 3.782 4.120 -0.000 0.000 0.246 63 V C 2.313 178.165 176.094 -0.404 0.000 1.047 63 V CA 2.293 64.371 62.300 -0.370 0.000 1.015 63 V CB -0.868 30.667 31.823 -0.481 0.000 0.642 63 V HN 0.430 nan 8.190 nan 0.000 0.446 64 N N 0.133 118.675 118.700 -0.263 0.000 2.069 64 N HA -0.216 4.524 4.740 -0.000 0.000 0.191 64 N C 1.728 177.202 175.510 -0.061 0.000 1.031 64 N CA 1.849 54.825 53.050 -0.122 0.000 0.852 64 N CB -0.513 37.956 38.487 -0.030 0.000 1.018 64 N HN 0.547 nan 8.380 nan 0.000 0.423 65 D N 1.439 121.771 120.400 -0.114 0.000 2.137 65 D HA -0.142 4.497 4.640 -0.000 0.000 0.189 65 D C 1.987 178.206 176.300 -0.136 0.000 0.998 65 D CA 1.190 55.127 54.000 -0.105 0.000 0.839 65 D CB -0.321 40.404 40.800 -0.125 0.000 0.962 65 D HN -0.017 nan 8.370 nan 0.000 0.446 66 V N 0.457 120.187 119.914 -0.306 0.000 2.295 66 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 66 V C 2.441 178.450 176.094 -0.142 0.000 1.049 66 V CA 1.875 63.995 62.300 -0.301 0.000 1.024 66 V CB -0.929 30.556 31.823 -0.562 0.000 0.648 66 V HN 0.249 nan 8.190 nan 0.000 0.447 67 F N 1.132 120.933 119.950 -0.249 0.000 2.063 67 F HA -0.295 4.231 4.527 -0.000 0.000 0.298 67 F C 2.399 178.136 175.800 -0.104 0.000 1.109 67 F CA 2.490 60.398 58.000 -0.154 0.000 1.212 67 F CB -0.150 38.771 39.000 -0.131 0.000 0.973 67 F HN 0.170 nan 8.300 nan 0.000 0.480 68 E N 0.055 120.398 120.200 0.239 0.000 2.005 68 E HA -0.265 4.085 4.350 -0.000 0.000 0.198 68 E C 2.256 178.837 176.600 -0.033 0.000 1.010 68 E CA 1.911 58.389 56.400 0.131 0.000 0.825 68 E CB -0.213 29.550 29.700 0.105 0.000 0.769 68 E HN 0.358 nan 8.360 nan 0.000 0.456 69 R N 0.170 120.641 120.500 -0.049 0.000 2.159 69 R HA -0.238 4.102 4.340 -0.000 0.000 0.249 69 R C 2.411 178.649 176.300 -0.103 0.000 1.136 69 R CA 1.965 58.024 56.100 -0.069 0.000 0.951 69 R CB -0.634 29.623 30.300 -0.072 0.000 0.876 69 R HN 0.278 nan 8.270 nan 0.000 0.440 70 I N -0.012 120.468 120.570 -0.150 0.000 2.233 70 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 70 I C 2.646 178.631 176.117 -0.220 0.000 1.093 70 I CA 1.120 62.315 61.300 -0.177 0.000 1.380 70 I CB -0.409 37.475 38.000 -0.194 0.000 1.067 70 I HN 0.229 nan 8.210 nan 0.000 0.413 71 A N 0.958 123.579 122.820 -0.332 0.000 1.933 71 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 71 A C 2.399 179.883 177.584 -0.167 0.000 1.175 71 A CA 1.886 53.732 52.037 -0.318 0.000 0.628 71 A CB -1.402 17.298 19.000 -0.501 0.000 0.814 71 A HN 0.469 nan 8.150 nan 0.000 0.444 72 G N -0.371 108.355 108.800 -0.124 0.000 2.433 72 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 72 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 72 G C 1.443 176.282 174.900 -0.102 0.000 1.186 72 G CA 1.280 46.329 45.100 -0.085 0.000 0.779 72 G HN 0.581 nan 8.290 nan 0.000 0.543 73 E N 0.753 120.892 120.200 -0.101 0.000 2.118 73 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 73 E C 2.620 179.149 176.600 -0.119 0.000 0.992 73 E CA 1.535 57.875 56.400 -0.098 0.000 0.804 73 E CB -0.434 29.222 29.700 -0.073 0.000 0.741 73 E HN 0.329 nan 8.360 nan 0.000 0.458 74 A N -0.146 122.602 122.820 -0.120 0.000 1.929 74 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 74 A C 2.370 179.890 177.584 -0.107 0.000 1.176 74 A CA 1.665 53.635 52.037 -0.113 0.000 0.628 74 A CB -0.989 17.937 19.000 -0.122 0.000 0.816 74 A HN 0.335 nan 8.150 nan 0.000 0.444 75 S N -0.418 115.227 115.700 -0.092 0.000 2.365 75 S HA -0.253 4.217 4.470 -0.000 0.000 0.225 75 S C 2.201 176.792 174.600 -0.015 0.000 1.039 75 S CA 1.833 60.020 58.200 -0.023 0.000 1.033 75 S CB -0.355 62.836 63.200 -0.014 0.000 0.887 75 S HN 0.600 nan 8.310 nan 0.000 0.447 76 R N 0.116 120.493 120.500 -0.205 0.000 2.091 76 R HA 0.008 4.348 4.340 -0.000 0.000 0.238 76 R C 2.453 178.313 176.300 -0.734 0.000 1.136 76 R CA 1.629 57.404 56.100 -0.541 0.000 0.959 76 R CB -0.511 29.429 30.300 -0.600 0.000 0.856 76 R HN 0.428 nan 8.270 nan 0.000 0.437 77 L N -0.170 120.822 121.223 -0.385 0.000 1.989 77 L HA -0.235 4.104 4.340 -0.000 0.000 0.211 77 L C 2.524 179.338 176.870 -0.094 0.000 1.071 77 L CA 1.558 56.281 54.840 -0.194 0.000 0.749 77 L CB -0.489 41.524 42.059 -0.076 0.000 0.890 77 L HN 0.300 nan 8.230 nan 0.000 0.431 78 A N -1.030 121.736 122.820 -0.090 0.000 1.908 78 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 78 A C 1.904 179.441 177.584 -0.078 0.000 1.181 78 A CA 1.976 53.965 52.037 -0.080 0.000 0.627 78 A CB -0.984 17.947 19.000 -0.115 0.000 0.818 78 A HN 0.533 nan 8.150 nan 0.000 0.445 79 H N -2.128 116.877 119.070 -0.109 0.000 2.319 79 H HA -0.173 4.383 4.556 -0.001 0.000 0.299 79 H C 1.939 177.317 175.328 0.084 0.000 1.092 79 H CA 2.460 58.479 56.048 -0.050 0.000 1.302 79 H CB -0.236 29.462 29.762 -0.107 0.000 1.373 79 H HN 0.582 nan 8.280 nan 0.000 0.497 80 Y N 0.441 120.812 120.300 0.119 0.000 2.207 80 Y HA -0.137 4.413 4.550 -0.000 0.000 0.287 80 Y C 1.632 177.550 175.900 0.031 0.000 1.156 80 Y CA 0.966 59.101 58.100 0.059 0.000 1.182 80 Y CB -0.464 38.018 38.460 0.036 0.000 0.979 80 Y HN 0.339 nan 8.280 nan 0.000 0.521 81 N N 0.514 119.318 118.700 0.172 0.000 2.295 81 N HA 0.011 4.751 4.740 -0.000 0.000 0.221 81 N C -0.022 175.511 175.510 0.038 0.000 1.129 81 N CA 0.039 53.140 53.050 0.084 0.000 0.836 81 N CB 0.036 38.557 38.487 0.056 0.000 1.040 81 N HN 0.218 nan 8.380 nan 0.000 0.494 82 K N 0.595 121.020 120.400 0.041 0.000 2.948 82 K HA -0.195 4.125 4.320 -0.000 0.000 0.253 82 K C -0.494 176.083 176.600 -0.037 0.000 0.970 82 K CA 0.748 57.035 56.287 0.001 0.000 0.716 82 K CB -0.549 31.960 32.500 0.016 0.000 1.249 82 K HN 0.171 nan 8.250 nan 0.000 0.483 83 R N -0.178 120.286 120.500 -0.059 0.000 2.404 83 R HA 0.164 4.504 4.340 -0.000 0.000 0.291 83 R C 1.176 177.401 176.300 -0.126 0.000 1.025 83 R CA -0.197 55.859 56.100 -0.073 0.000 0.991 83 R CB 1.209 31.475 30.300 -0.057 0.000 1.053 83 R HN 0.191 nan 8.270 nan 0.000 0.479 84 S N -0.649 114.991 115.700 -0.099 0.000 2.548 84 S HA 0.051 4.521 4.470 -0.000 0.000 0.215 84 S C 0.422 174.969 174.600 -0.089 0.000 0.976 84 S CA -0.075 58.059 58.200 -0.109 0.000 0.908 84 S CB 0.313 63.469 63.200 -0.074 0.000 0.781 84 S HN 0.477 nan 8.310 nan 0.000 0.519 85 T N 2.769 117.280 114.554 -0.072 0.000 2.792 85 T HA 0.538 4.888 4.350 -0.000 0.000 0.280 85 T C -0.334 174.331 174.700 -0.060 0.000 0.990 85 T CA -0.470 61.596 62.100 -0.056 0.000 0.960 85 T CB 1.324 70.169 68.868 -0.038 0.000 0.939 85 T HN 0.177 nan 8.240 nan 0.000 0.439 86 I N 4.167 124.702 120.570 -0.059 0.000 2.337 86 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 86 I C 1.257 177.344 176.117 -0.051 0.000 1.046 86 I CA -0.228 61.035 61.300 -0.060 0.000 1.324 86 I CB 0.794 38.754 38.000 -0.067 0.000 1.409 86 I HN 0.717 nan 8.210 nan 0.000 0.494 87 T N 0.882 115.407 114.554 -0.047 0.000 2.919 87 T HA 0.218 4.568 4.350 -0.000 0.000 0.282 87 T C 1.301 175.973 174.700 -0.047 0.000 1.020 87 T CA -0.076 62.000 62.100 -0.040 0.000 0.994 87 T CB 1.503 70.354 68.868 -0.028 0.000 1.180 87 T HN 0.570 nan 8.240 nan 0.000 0.566 88 S N 0.046 115.721 115.700 -0.042 0.000 2.402 88 S HA -0.227 4.243 4.470 -0.000 0.000 0.233 88 S C 2.073 176.650 174.600 -0.038 0.000 1.030 88 S CA 1.229 59.403 58.200 -0.044 0.000 1.003 88 S CB -0.767 62.413 63.200 -0.033 0.000 0.813 88 S HN 0.773 nan 8.310 nan 0.000 0.477 89 R N 1.006 121.488 120.500 -0.030 0.000 2.066 89 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 89 R C 2.324 178.605 176.300 -0.031 0.000 1.131 89 R CA 1.670 57.755 56.100 -0.025 0.000 0.955 89 R CB -0.264 30.025 30.300 -0.018 0.000 0.851 89 R HN 0.408 nan 8.270 nan 0.000 0.432 90 E N 0.515 120.691 120.200 -0.039 0.000 2.058 90 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 90 E C 1.867 178.432 176.600 -0.059 0.000 0.997 90 E CA 1.419 57.790 56.400 -0.048 0.000 0.801 90 E CB -0.202 29.463 29.700 -0.059 0.000 0.746 90 E HN 0.285 nan 8.360 nan 0.000 0.450 91 I N 0.833 121.361 120.570 -0.070 0.000 2.118 91 I HA -0.352 3.818 4.170 -0.000 0.000 0.241 91 I C 2.509 178.589 176.117 -0.062 0.000 1.070 91 I CA 1.674 62.925 61.300 -0.082 0.000 1.327 91 I CB -1.393 36.554 38.000 -0.088 0.000 1.034 91 I HN 0.281 nan 8.210 nan 0.000 0.405 92 Q N 0.730 120.503 119.800 -0.046 0.000 2.029 92 Q HA -0.235 4.104 4.340 -0.000 0.000 0.209 92 Q C 2.200 178.183 176.000 -0.028 0.000 0.999 92 Q CA 3.378 59.161 55.803 -0.032 0.000 0.857 92 Q CB -0.062 28.661 28.738 -0.024 0.000 0.926 92 Q HN 0.552 nan 8.270 nan 0.000 0.415 93 T N 0.652 115.191 114.554 -0.025 0.000 2.720 93 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 93 T C 1.839 176.527 174.700 -0.020 0.000 1.037 93 T CA 1.300 63.390 62.100 -0.016 0.000 1.144 93 T CB -0.601 68.261 68.868 -0.009 0.000 0.864 93 T HN 0.496 nan 8.240 nan 0.000 0.444 94 A N 1.203 124.002 122.820 -0.034 0.000 1.892 94 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 94 A C 2.631 180.191 177.584 -0.040 0.000 1.188 94 A CA 1.684 53.695 52.037 -0.044 0.000 0.631 94 A CB -1.240 17.717 19.000 -0.071 0.000 0.822 94 A HN 0.353 nan 8.150 nan 0.000 0.447 95 V N -0.141 119.747 119.914 -0.042 0.000 2.392 95 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 95 V C 2.686 178.770 176.094 -0.016 0.000 1.059 95 V CA 2.325 64.606 62.300 -0.032 0.000 1.051 95 V CB -0.778 31.027 31.823 -0.030 0.000 0.658 95 V HN 0.523 nan 8.190 nan 0.000 0.455 96 R N -0.651 119.840 120.500 -0.014 0.000 2.075 96 R HA -0.050 4.289 4.340 -0.000 0.000 0.232 96 R C 2.282 178.580 176.300 -0.003 0.000 1.126 96 R CA 1.262 57.358 56.100 -0.007 0.000 0.963 96 R CB -0.360 29.935 30.300 -0.007 0.000 0.858 96 R HN 0.421 nan 8.270 nan 0.000 0.435 97 L N 0.239 121.459 121.223 -0.004 0.000 2.131 97 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 97 L C 2.251 179.121 176.870 -0.001 0.000 1.092 97 L CA 1.015 55.855 54.840 0.001 0.000 0.759 97 L CB -0.147 41.915 42.059 0.005 0.000 0.903 97 L HN 0.184 nan 8.230 nan 0.000 0.435 98 L N -1.404 119.814 121.223 -0.008 0.000 2.286 98 L HA 0.164 4.504 4.340 -0.000 0.000 0.203 98 L C 0.733 177.603 176.870 0.000 0.000 1.068 98 L CA 0.320 55.155 54.840 -0.010 0.000 0.811 98 L CB 0.448 42.491 42.059 -0.027 0.000 0.989 98 L HN -0.013 nan 8.230 nan 0.000 0.467 99 L N 0.638 121.864 121.223 0.004 0.000 2.375 99 L HA 0.331 4.671 4.340 -0.000 0.000 0.271 99 L C -2.066 174.817 176.870 0.022 0.000 1.107 99 L CA -2.100 52.752 54.840 0.020 0.000 0.806 99 L CB -0.031 42.045 42.059 0.027 0.000 1.146 99 L HN -0.073 nan 8.230 nan 0.000 0.447 100 P HA 0.056 nan 4.420 nan 0.000 0.272 100 P C 0.779 178.096 177.300 0.027 0.000 1.223 100 P CA -0.151 62.965 63.100 0.027 0.000 0.784 100 P CB 0.739 32.458 31.700 0.032 0.000 0.923 101 G N 1.658 110.469 108.800 0.018 0.000 2.808 101 G HA2 -0.380 3.579 3.960 -0.000 0.000 0.225 101 G HA3 -0.380 3.579 3.960 -0.000 0.000 0.225 101 G C 1.455 176.362 174.900 0.011 0.000 1.210 101 G CA 1.394 46.500 45.100 0.010 0.000 0.777 101 G HN 0.542 nan 8.290 nan 0.000 0.640 102 E N -0.200 120.017 120.200 0.027 0.000 2.106 102 E HA -0.007 4.343 4.350 -0.000 0.000 0.192 102 E C 2.469 179.142 176.600 0.121 0.000 0.984 102 E CA 0.591 57.019 56.400 0.047 0.000 0.806 102 E CB -0.382 29.364 29.700 0.077 0.000 0.750 102 E HN 0.330 nan 8.360 nan 0.000 0.458 103 L N -0.221 121.070 121.223 0.113 0.000 2.109 103 L HA 0.076 4.416 4.340 -0.000 0.000 0.207 103 L C 2.122 179.051 176.870 0.098 0.000 1.086 103 L CA 1.627 56.546 54.840 0.132 0.000 0.760 103 L CB -0.714 41.399 42.059 0.089 0.000 0.910 103 L HN 0.199 nan 8.230 nan 0.000 0.437 104 A N -0.988 121.864 122.820 0.053 0.000 1.972 104 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 104 A C 2.405 179.994 177.584 0.008 0.000 1.169 104 A CA 1.771 53.824 52.037 0.027 0.000 0.635 104 A CB -0.475 18.531 19.000 0.011 0.000 0.810 104 A HN 0.391 nan 8.150 nan 0.000 0.446 105 K N -0.989 119.398 120.400 -0.022 0.000 1.985 105 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 105 K C 1.993 178.520 176.600 -0.121 0.000 1.047 105 K CA 1.609 57.833 56.287 -0.106 0.000 0.932 105 K CB -0.386 31.994 32.500 -0.200 0.000 0.716 105 K HN 0.640 nan 8.250 nan 0.000 0.439 106 H N -0.245 118.829 119.070 0.006 0.000 2.353 106 H HA -0.078 4.478 4.556 -0.000 0.000 0.300 106 H C 2.045 177.377 175.328 0.007 0.000 1.090 106 H CA 1.458 57.510 56.048 0.007 0.000 1.327 106 H CB -0.153 29.614 29.762 0.008 0.000 1.383 106 H HN 0.375 nan 8.280 nan 0.000 0.508 107 A N 0.782 123.677 122.820 0.125 0.000 1.933 107 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 107 A C 2.849 180.455 177.584 0.036 0.000 1.175 107 A CA 1.454 53.534 52.037 0.071 0.000 0.628 107 A CB -0.808 18.226 19.000 0.056 0.000 0.814 107 A HN 0.197 nan 8.150 nan 0.000 0.444 108 V N 0.044 119.969 119.914 0.019 0.000 2.261 108 V HA -0.251 3.868 4.120 -0.000 0.000 0.246 108 V C 2.915 179.013 176.094 0.007 0.000 1.047 108 V CA 2.400 64.702 62.300 0.003 0.000 1.015 108 V CB -0.984 30.833 31.823 -0.010 0.000 0.642 108 V HN 0.759 nan 8.190 nan 0.000 0.446 109 S N -0.062 115.643 115.700 0.009 0.000 2.359 109 S HA -0.288 4.182 4.470 -0.000 0.000 0.223 109 S C 1.970 176.587 174.600 0.029 0.000 1.039 109 S CA 2.038 60.247 58.200 0.016 0.000 1.042 109 S CB -0.448 62.763 63.200 0.018 0.000 0.915 109 S HN 0.669 nan 8.310 nan 0.000 0.439 110 E N 0.468 120.694 120.200 0.044 0.000 2.153 110 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 110 E C 2.235 178.850 176.600 0.026 0.000 0.988 110 E CA 1.044 57.468 56.400 0.040 0.000 0.811 110 E CB -0.826 28.903 29.700 0.049 0.000 0.746 110 E HN 0.727 nan 8.360 nan 0.000 0.466 111 G N 0.999 109.810 108.800 0.018 0.000 2.394 111 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 111 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 111 G C 1.654 176.556 174.900 0.004 0.000 1.165 111 G CA 1.250 46.352 45.100 0.004 0.000 0.784 111 G HN 0.230 nan 8.290 nan 0.000 0.535 112 T N 0.371 114.930 114.554 0.009 0.000 2.904 112 T HA 0.026 4.375 4.350 -0.000 0.000 0.267 112 T C 2.112 176.826 174.700 0.022 0.000 1.059 112 T CA 1.165 63.273 62.100 0.012 0.000 1.137 112 T CB 0.010 68.883 68.868 0.009 0.000 0.879 112 T HN 0.289 nan 8.240 nan 0.000 0.467 113 K N 1.493 121.908 120.400 0.025 0.000 1.991 113 K HA -0.101 4.219 4.320 -0.000 0.000 0.212 113 K C 2.633 179.259 176.600 0.043 0.000 1.049 113 K CA 1.453 57.759 56.287 0.033 0.000 0.932 113 K CB -0.464 32.055 32.500 0.033 0.000 0.717 113 K HN 0.287 nan 8.250 nan 0.000 0.441 114 A N 0.683 123.526 122.820 0.038 0.000 1.908 114 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 114 A C 2.277 179.901 177.584 0.067 0.000 1.181 114 A CA 1.896 53.960 52.037 0.045 0.000 0.627 114 A CB -0.717 18.293 19.000 0.016 0.000 0.818 114 A HN 0.220 nan 8.150 nan 0.000 0.445 115 V N -0.217 119.722 119.914 0.041 0.000 2.427 115 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 115 V C 2.728 178.895 176.094 0.122 0.000 1.051 115 V CA 2.383 64.721 62.300 0.063 0.000 1.048 115 V CB -1.168 30.668 31.823 0.021 0.000 0.666 115 V HN 0.654 nan 8.190 nan 0.000 0.456 116 T N -0.256 114.347 114.554 0.081 0.000 2.668 116 T HA -0.199 4.151 4.350 -0.000 0.000 0.262 116 T C 1.983 176.730 174.700 0.078 0.000 1.045 116 T CA 1.640 63.781 62.100 0.069 0.000 1.152 116 T CB -0.257 68.636 68.868 0.043 0.000 0.864 116 T HN 0.290 nan 8.240 nan 0.000 0.419 117 K N 0.864 121.311 120.400 0.079 0.000 2.074 117 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 117 K C 1.993 178.650 176.600 0.095 0.000 1.048 117 K CA 1.498 57.829 56.287 0.074 0.000 0.926 117 K CB -0.819 31.724 32.500 0.071 0.000 0.713 117 K HN 0.524 nan 8.250 nan 0.000 0.444 118 Y N 0.590 120.896 120.300 0.010 0.000 2.293 118 Y HA -0.157 4.393 4.550 -0.000 0.000 0.291 118 Y C 1.749 177.653 175.900 0.007 0.000 1.137 118 Y CA 2.147 60.253 58.100 0.010 0.000 1.202 118 Y CB -0.248 38.218 38.460 0.010 0.000 0.990 118 Y HN 0.274 nan 8.280 nan 0.000 0.537 119 T N -3.495 111.087 114.554 0.047 0.000 3.051 119 T HA 0.019 4.369 4.350 -0.000 0.000 0.255 119 T C 1.863 176.529 174.700 -0.055 0.000 1.085 119 T CA 0.777 62.852 62.100 -0.041 0.000 1.109 119 T CB -0.290 68.616 68.868 0.063 0.000 0.921 119 T HN 0.206 nan 8.240 nan 0.000 0.488 120 S N 1.868 117.554 115.700 -0.024 0.000 2.423 120 S HA 0.324 4.794 4.470 -0.000 0.000 0.231 120 S C 1.487 176.059 174.600 -0.048 0.000 1.014 120 S CA 0.360 58.546 58.200 -0.023 0.000 0.965 120 S CB -0.512 62.687 63.200 -0.001 0.000 0.785 120 S HN 0.846 nan 8.310 nan 0.000 0.495 121 A N 2.215 124.986 122.820 -0.082 0.000 2.492 121 A HA 0.326 4.646 4.320 -0.000 0.000 0.236 121 A C 0.577 178.101 177.584 -0.099 0.000 1.078 121 A CA -0.257 51.724 52.037 -0.094 0.000 0.773 121 A CB 0.033 18.951 19.000 -0.136 0.000 1.023 121 A HN 0.335 nan 8.150 nan 0.000 0.504 122 K N 0.000 120.357 120.400 -0.072 0.000 2.780 122 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 122 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 122 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543