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_R 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 0.000 176.296 176.300 -0.007 0.000 0.893 27 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 27 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 28 K N 0.894 121.289 120.400 -0.007 0.000 2.659 28 K HA 0.167 4.487 4.320 0.000 0.000 0.308 28 K C -1.515 175.079 176.600 -0.009 0.000 1.342 28 K CA -0.019 56.263 56.287 -0.008 0.000 1.052 28 K CB 0.946 33.441 32.500 -0.009 0.000 1.416 28 K HN 0.202 nan 8.250 nan 0.000 0.524 29 T N 3.311 117.860 114.554 -0.009 0.000 2.767 29 T HA 0.344 4.694 4.350 0.000 0.000 0.284 29 T C -0.221 174.471 174.700 -0.013 0.000 0.973 29 T CA -0.528 61.566 62.100 -0.011 0.000 0.996 29 T CB 0.769 69.632 68.868 -0.010 0.000 0.927 29 T HN 0.349 nan 8.240 nan 0.000 0.456 30 R N 2.743 123.234 120.500 -0.015 0.000 2.343 30 R HA 0.159 4.499 4.340 0.000 0.000 0.326 30 R C 0.077 176.364 176.300 -0.022 0.000 1.055 30 R CA -0.287 55.802 56.100 -0.018 0.000 0.961 30 R CB 0.241 30.529 30.300 -0.020 0.000 0.978 30 R HN 0.259 nan 8.270 nan 0.000 0.443 31 K N 3.860 124.248 120.400 -0.020 0.000 2.290 31 K HA 0.038 4.358 4.320 0.000 0.000 0.250 31 K C -0.453 176.132 176.600 -0.025 0.000 1.092 31 K CA -0.354 55.921 56.287 -0.020 0.000 1.006 31 K CB 0.297 32.790 32.500 -0.011 0.000 1.549 31 K HN 0.474 nan 8.250 nan 0.000 0.436 32 E N 1.242 121.417 120.200 -0.041 0.000 2.366 32 E HA 0.278 4.628 4.350 0.000 0.000 0.266 32 E C -0.414 176.144 176.600 -0.070 0.000 1.051 32 E CA -0.667 55.700 56.400 -0.056 0.000 0.884 32 E CB 1.098 30.750 29.700 -0.080 0.000 1.006 32 E HN 0.407 nan 8.360 nan 0.000 0.417 33 S N 1.585 117.253 115.700 -0.054 0.000 2.685 33 S HA 0.271 4.741 4.470 0.000 0.000 0.282 33 S C -0.450 174.149 174.600 -0.003 0.000 1.159 33 S CA -0.881 57.308 58.200 -0.018 0.000 0.833 33 S CB 0.333 63.578 63.200 0.075 0.000 1.151 33 S HN 0.563 nan 8.310 nan 0.000 0.485 34 Y N 0.661 121.051 120.300 0.149 0.000 2.490 34 Y HA 0.396 4.946 4.550 0.000 0.000 0.281 34 Y C 2.446 178.519 175.900 0.287 0.000 1.174 34 Y CA 0.164 58.427 58.100 0.271 0.000 1.295 34 Y CB -0.750 37.801 38.460 0.151 0.000 1.062 34 Y HN 0.847 nan 8.280 nan 0.000 0.522 35 A N 1.276 124.266 122.820 0.283 0.000 1.940 35 A HA -0.271 4.049 4.320 0.000 0.000 0.221 35 A C 2.099 179.776 177.584 0.157 0.000 1.190 35 A CA 2.548 54.696 52.037 0.184 0.000 0.647 35 A CB -1.077 17.980 19.000 0.094 0.000 0.821 35 A HN 0.682 nan 8.150 nan 0.000 0.457 36 I N -5.388 115.217 120.570 0.058 0.000 3.030 36 I HA 0.034 4.204 4.170 0.000 0.000 0.270 36 I C 2.041 178.112 176.117 -0.077 0.000 1.211 36 I CA 0.628 61.879 61.300 -0.080 0.000 1.479 36 I CB -0.309 37.534 38.000 -0.261 0.000 1.105 36 I HN 0.236 nan 8.210 nan 0.000 0.447 37 Y N 1.089 121.478 120.300 0.149 0.000 2.314 37 Y HA 0.049 4.599 4.550 0.000 0.000 0.294 37 Y C 2.653 178.651 175.900 0.163 0.000 1.119 37 Y CA 0.853 59.046 58.100 0.154 0.000 1.179 37 Y CB -0.651 37.914 38.460 0.175 0.000 1.025 37 Y HN -0.078 nan 8.280 nan 0.000 0.541 38 V N -0.550 119.572 119.914 0.347 0.000 2.392 38 V HA -0.333 3.787 4.120 0.000 0.000 0.249 38 V C 1.983 178.196 176.094 0.198 0.000 1.059 38 V CA 2.044 64.491 62.300 0.245 0.000 1.051 38 V CB -0.715 31.248 31.823 0.234 0.000 0.658 38 V HN 0.491 nan 8.190 nan 0.000 0.455 39 Y N 0.736 121.086 120.300 0.083 0.000 2.263 39 Y HA -0.132 4.418 4.550 0.000 0.000 0.292 39 Y C 2.469 178.393 175.900 0.040 0.000 1.130 39 Y CA 1.594 59.722 58.100 0.047 0.000 1.179 39 Y CB -0.051 38.421 38.460 0.021 0.000 0.998 39 Y HN 0.146 nan 8.280 nan 0.000 0.532 40 K N -0.643 119.859 120.400 0.170 0.000 2.057 40 K HA -0.155 4.165 4.320 0.000 0.000 0.207 40 K C 1.923 178.531 176.600 0.013 0.000 1.049 40 K CA 1.696 58.036 56.287 0.088 0.000 0.931 40 K CB -0.389 32.180 32.500 0.115 0.000 0.714 40 K HN 0.177 nan 8.250 nan 0.000 0.440 41 V N 1.662 121.601 119.914 0.042 0.000 2.343 41 V HA -0.230 3.890 4.120 0.000 0.000 0.247 41 V C 2.174 178.237 176.094 -0.052 0.000 1.051 41 V CA 1.318 63.624 62.300 0.011 0.000 1.036 41 V CB -0.417 31.435 31.823 0.049 0.000 0.654 41 V HN 0.266 nan 8.190 nan 0.000 0.451 42 L N 0.584 121.755 121.223 -0.087 0.000 2.043 42 L HA -0.170 4.170 4.340 0.000 0.000 0.212 42 L C 2.298 179.064 176.870 -0.172 0.000 1.075 42 L CA 1.977 56.734 54.840 -0.137 0.000 0.752 42 L CB -0.761 41.171 42.059 -0.212 0.000 0.891 42 L HN 0.188 nan 8.230 nan 0.000 0.432 43 K N -0.467 119.788 120.400 -0.242 0.000 2.504 43 K HA -0.072 4.248 4.320 0.000 0.000 0.195 43 K C 1.852 178.396 176.600 -0.094 0.000 1.036 43 K CA 0.748 56.927 56.287 -0.180 0.000 0.984 43 K CB -0.041 32.348 32.500 -0.186 0.000 0.788 43 K HN 0.617 nan 8.250 nan 0.000 0.488 44 Q N 0.121 119.868 119.800 -0.089 0.000 2.178 44 Q HA -0.043 4.297 4.340 0.000 0.000 0.195 44 Q C 2.188 178.114 176.000 -0.124 0.000 0.960 44 Q CA 0.984 56.741 55.803 -0.077 0.000 0.843 44 Q CB -0.006 28.700 28.738 -0.053 0.000 0.927 44 Q HN 0.182 nan 8.270 nan 0.000 0.487 45 V N -1.592 118.217 119.914 -0.176 0.000 2.515 45 V HA -0.094 4.027 4.120 0.000 0.000 0.250 45 V C 0.515 176.251 176.094 -0.597 0.000 1.058 45 V CA 1.198 63.283 62.300 -0.360 0.000 1.064 45 V CB -0.315 31.287 31.823 -0.368 0.000 0.675 45 V HN 0.297 nan 8.190 nan 0.000 0.461 46 H N -0.334 118.697 119.070 -0.064 0.000 2.852 46 H HA 0.334 4.890 4.556 0.000 0.000 0.274 46 H C -2.448 172.832 175.328 -0.080 0.000 1.321 46 H CA -1.683 54.327 56.048 -0.063 0.000 1.582 46 H CB 1.555 31.280 29.762 -0.060 0.000 1.699 46 H HN 0.208 nan 8.280 nan 0.000 0.546 47 P HA -0.102 nan 4.420 nan 0.000 0.221 47 P C 0.858 178.158 177.300 -0.001 0.000 1.145 47 P CA 1.163 64.258 63.100 -0.008 0.000 0.795 47 P CB 0.599 32.297 31.700 -0.002 0.000 0.775 48 D N -2.314 118.099 120.400 0.021 0.000 2.367 48 D HA 0.041 4.682 4.640 0.000 0.000 0.207 48 D C 0.346 176.643 176.300 -0.005 0.000 1.034 48 D CA 0.692 54.697 54.000 0.008 0.000 0.861 48 D CB -0.088 40.716 40.800 0.007 0.000 0.943 48 D HN 0.118 nan 8.370 nan 0.000 0.515 49 T N 0.339 114.888 114.554 -0.009 0.000 2.845 49 T HA 0.534 4.884 4.350 0.000 0.000 0.288 49 T C 0.711 175.399 174.700 -0.019 0.000 0.980 49 T CA -0.607 61.474 62.100 -0.031 0.000 1.071 49 T CB 2.008 70.834 68.868 -0.071 0.000 0.941 49 T HN -0.025 nan 8.240 nan 0.000 0.487 50 G N 1.045 109.848 108.800 0.006 0.000 2.510 50 G HA2 0.721 4.681 3.960 0.000 0.000 0.280 50 G HA3 0.721 4.681 3.960 0.000 0.000 0.280 50 G C -0.853 174.082 174.900 0.058 0.000 1.386 50 G CA -0.570 44.562 45.100 0.055 0.000 1.047 50 G HN 0.803 nan 8.290 nan 0.000 0.527 51 I N -0.328 120.298 120.570 0.094 0.000 2.750 51 I HA 0.235 4.405 4.170 0.000 0.000 0.284 51 I C 0.041 176.204 176.117 0.078 0.000 1.498 51 I CA -0.604 60.745 61.300 0.083 0.000 1.078 51 I CB 1.449 39.512 38.000 0.106 0.000 1.423 51 I HN 0.731 nan 8.210 nan 0.000 0.423 52 S N 4.139 119.868 115.700 0.049 0.000 2.600 52 S HA 0.280 4.750 4.470 0.000 0.000 0.265 52 S C 1.014 175.639 174.600 0.041 0.000 1.325 52 S CA -0.021 58.202 58.200 0.038 0.000 1.002 52 S CB 1.656 64.871 63.200 0.025 0.000 0.921 52 S HN 0.672 nan 8.310 nan 0.000 0.554 53 S N 1.529 117.248 115.700 0.031 0.000 2.359 53 S HA -0.121 4.349 4.470 0.000 0.000 0.224 53 S C 1.816 176.436 174.600 0.034 0.000 1.035 53 S CA 1.391 59.610 58.200 0.031 0.000 1.018 53 S CB -0.427 62.785 63.200 0.020 0.000 0.876 53 S HN 0.745 nan 8.310 nan 0.000 0.448 54 K N 1.300 121.717 120.400 0.028 0.000 2.097 54 K HA 0.006 4.326 4.320 0.000 0.000 0.206 54 K C 2.369 178.988 176.600 0.031 0.000 1.049 54 K CA 1.148 57.451 56.287 0.027 0.000 0.933 54 K CB -0.279 32.233 32.500 0.020 0.000 0.717 54 K HN 0.346 nan 8.250 nan 0.000 0.442 55 A N 1.277 124.115 122.820 0.031 0.000 1.897 55 A HA -0.149 4.171 4.320 0.000 0.000 0.215 55 A C 2.120 179.732 177.584 0.047 0.000 1.181 55 A CA 1.242 53.298 52.037 0.031 0.000 0.620 55 A CB -0.360 18.655 19.000 0.025 0.000 0.821 55 A HN 0.203 nan 8.150 nan 0.000 0.443 56 M N 0.011 119.648 119.600 0.061 0.000 2.202 56 M HA -0.080 4.400 4.480 0.000 0.000 0.262 56 M C 2.165 178.516 176.300 0.086 0.000 1.063 56 M CA 1.944 57.294 55.300 0.084 0.000 1.097 56 M CB -0.664 31.989 32.600 0.088 0.000 1.382 56 M HN 0.356 nan 8.290 nan 0.000 0.413 57 S N -0.205 115.536 115.700 0.068 0.000 2.383 57 S HA -0.064 4.406 4.470 0.000 0.000 0.227 57 S C 1.765 176.411 174.600 0.077 0.000 1.026 57 S CA 1.184 59.425 58.200 0.069 0.000 0.981 57 S CB -0.306 62.925 63.200 0.051 0.000 0.818 57 S HN 0.496 nan 8.310 nan 0.000 0.472 58 I N 2.049 122.659 120.570 0.067 0.000 2.142 58 I HA -0.124 4.046 4.170 0.000 0.000 0.240 58 I C 2.439 178.623 176.117 0.112 0.000 1.078 58 I CA 1.283 62.627 61.300 0.073 0.000 1.343 58 I CB -1.566 36.457 38.000 0.038 0.000 1.046 58 I HN 0.351 nan 8.210 nan 0.000 0.405 59 M N 0.458 120.116 119.600 0.096 0.000 2.082 59 M HA -0.261 4.219 4.480 0.000 0.000 0.258 59 M C 2.116 178.525 176.300 0.182 0.000 1.069 59 M CA 1.744 57.127 55.300 0.137 0.000 1.102 59 M CB -1.877 30.786 32.600 0.104 0.000 1.336 59 M HN 0.325 nan 8.290 nan 0.000 0.404 60 N N 0.436 119.230 118.700 0.157 0.000 2.104 60 N HA -0.104 4.636 4.740 0.000 0.000 0.190 60 N C 1.573 177.157 175.510 0.123 0.000 1.024 60 N CA 1.894 55.045 53.050 0.168 0.000 0.853 60 N CB -0.104 38.492 38.487 0.182 0.000 1.008 60 N HN 0.241 nan 8.380 nan 0.000 0.424 61 S N -0.571 115.199 115.700 0.118 0.000 2.399 61 S HA -0.105 4.365 4.470 0.000 0.000 0.231 61 S C 1.605 176.264 174.600 0.098 0.000 1.022 61 S CA 0.867 59.124 58.200 0.095 0.000 0.983 61 S CB -0.482 62.774 63.200 0.093 0.000 0.803 61 S HN 0.489 nan 8.310 nan 0.000 0.480 62 F N 2.438 122.382 119.950 -0.010 0.000 2.128 62 F HA -0.075 4.452 4.527 0.000 0.000 0.295 62 F C 2.126 177.889 175.800 -0.062 0.000 1.100 62 F CA 0.913 58.899 58.000 -0.023 0.000 1.260 62 F CB -0.586 38.405 39.000 -0.016 0.000 1.009 62 F HN -0.051 nan 8.300 nan 0.000 0.476 63 V N 1.302 121.132 119.914 -0.140 0.000 2.287 63 V HA -0.364 3.756 4.120 0.000 0.000 0.248 63 V C 2.296 178.180 176.094 -0.351 0.000 1.053 63 V CA 2.277 64.338 62.300 -0.398 0.000 1.027 63 V CB -0.922 30.486 31.823 -0.692 0.000 0.646 63 V HN 0.418 nan 8.190 nan 0.000 0.447 64 N N 0.081 118.656 118.700 -0.208 0.000 2.120 64 N HA -0.190 4.550 4.740 0.000 0.000 0.188 64 N C 1.732 177.218 175.510 -0.041 0.000 1.024 64 N CA 1.833 54.834 53.050 -0.081 0.000 0.852 64 N CB -0.393 38.087 38.487 -0.012 0.000 1.003 64 N HN 0.577 nan 8.380 nan 0.000 0.424 65 D N 0.684 121.029 120.400 -0.092 0.000 2.144 65 D HA -0.084 4.556 4.640 0.000 0.000 0.199 65 D C 1.897 178.124 176.300 -0.122 0.000 0.984 65 D CA 0.634 54.585 54.000 -0.081 0.000 0.834 65 D CB 0.144 40.898 40.800 -0.077 0.000 0.955 65 D HN -0.036 nan 8.370 nan 0.000 0.465 66 V N 0.037 119.793 119.914 -0.263 0.000 2.346 66 V HA -0.110 4.010 4.120 0.000 0.000 0.244 66 V C 2.183 178.202 176.094 -0.125 0.000 1.037 66 V CA 1.482 63.618 62.300 -0.273 0.000 1.029 66 V CB -0.837 30.683 31.823 -0.504 0.000 0.663 66 V HN 0.232 nan 8.190 nan 0.000 0.454 67 F N 1.299 121.112 119.950 -0.228 0.000 2.063 67 F HA -0.318 4.210 4.527 0.000 0.000 0.298 67 F C 2.470 178.213 175.800 -0.096 0.000 1.109 67 F CA 2.500 60.413 58.000 -0.144 0.000 1.212 67 F CB -0.057 38.873 39.000 -0.117 0.000 0.973 67 F HN 0.160 nan 8.300 nan 0.000 0.480 68 E N -0.186 120.200 120.200 0.310 0.000 2.051 68 E HA -0.233 4.117 4.350 0.000 0.000 0.192 68 E C 2.315 178.936 176.600 0.036 0.000 0.991 68 E CA 1.511 58.022 56.400 0.185 0.000 0.799 68 E CB -0.152 29.616 29.700 0.114 0.000 0.748 68 E HN 0.365 nan 8.360 nan 0.000 0.449 69 R N 0.142 120.635 120.500 -0.011 0.000 2.083 69 R HA -0.149 4.191 4.340 0.000 0.000 0.237 69 R C 2.356 178.615 176.300 -0.068 0.000 1.137 69 R CA 1.426 57.502 56.100 -0.040 0.000 0.951 69 R CB -0.303 29.962 30.300 -0.058 0.000 0.851 69 R HN 0.227 nan 8.270 nan 0.000 0.434 70 I N 0.062 120.561 120.570 -0.118 0.000 2.110 70 I HA -0.237 3.933 4.170 0.000 0.000 0.236 70 I C 2.620 178.631 176.117 -0.176 0.000 1.068 70 I CA 1.235 62.441 61.300 -0.157 0.000 1.333 70 I CB -0.624 37.245 38.000 -0.218 0.000 1.054 70 I HN 0.201 nan 8.210 nan 0.000 0.402 71 A N 1.182 123.843 122.820 -0.264 0.000 1.917 71 A HA -0.205 4.115 4.320 0.000 0.000 0.219 71 A C 2.394 179.908 177.584 -0.116 0.000 1.182 71 A CA 2.225 54.116 52.037 -0.243 0.000 0.633 71 A CB -1.596 17.213 19.000 -0.318 0.000 0.819 71 A HN 0.541 nan 8.150 nan 0.000 0.448 72 G N -0.601 108.160 108.800 -0.064 0.000 2.446 72 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 72 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 72 G C 1.464 176.335 174.900 -0.048 0.000 1.168 72 G CA 1.397 46.478 45.100 -0.031 0.000 0.771 72 G HN 0.572 nan 8.290 nan 0.000 0.551 73 E N 0.868 121.036 120.200 -0.053 0.000 2.110 73 E HA 0.025 4.375 4.350 0.000 0.000 0.193 73 E C 2.675 179.232 176.600 -0.071 0.000 0.988 73 E CA 1.415 57.789 56.400 -0.043 0.000 0.804 73 E CB -0.534 29.145 29.700 -0.035 0.000 0.745 73 E HN 0.309 nan 8.360 nan 0.000 0.458 74 A N -0.152 122.609 122.820 -0.099 0.000 1.930 74 A HA -0.165 4.155 4.320 0.000 0.000 0.217 74 A C 2.403 179.899 177.584 -0.148 0.000 1.175 74 A CA 1.852 53.818 52.037 -0.120 0.000 0.627 74 A CB -1.026 17.890 19.000 -0.140 0.000 0.815 74 A HN 0.329 nan 8.150 nan 0.000 0.443 75 S N -0.443 115.174 115.700 -0.138 0.000 2.359 75 S HA -0.234 4.236 4.470 0.000 0.000 0.224 75 S C 2.204 176.674 174.600 -0.217 0.000 1.035 75 S CA 1.725 59.830 58.200 -0.158 0.000 1.018 75 S CB -0.341 62.825 63.200 -0.056 0.000 0.876 75 S HN 0.623 nan 8.310 nan 0.000 0.448 76 R N 0.307 120.678 120.500 -0.215 0.000 2.091 76 R HA -0.024 4.316 4.340 0.000 0.000 0.238 76 R C 2.434 178.320 176.300 -0.689 0.000 1.136 76 R CA 1.644 57.445 56.100 -0.498 0.000 0.959 76 R CB -0.655 29.380 30.300 -0.441 0.000 0.856 76 R HN 0.402 nan 8.270 nan 0.000 0.437 77 L N 0.247 121.278 121.223 -0.320 0.000 1.997 77 L HA -0.302 4.038 4.340 0.000 0.000 0.216 77 L C 2.689 179.466 176.870 -0.155 0.000 1.074 77 L CA 1.676 56.432 54.840 -0.140 0.000 0.763 77 L CB -0.637 41.381 42.059 -0.070 0.000 0.890 77 L HN 0.313 nan 8.230 nan 0.000 0.434 78 A N -0.919 121.768 122.820 -0.222 0.000 1.908 78 A HA -0.285 4.035 4.320 0.000 0.000 0.218 78 A C 1.951 179.399 177.584 -0.226 0.000 1.181 78 A CA 2.076 53.970 52.037 -0.237 0.000 0.627 78 A CB -1.030 17.765 19.000 -0.342 0.000 0.818 78 A HN 0.571 nan 8.150 nan 0.000 0.445 79 H N -2.815 116.134 119.070 -0.202 0.000 2.428 79 H HA -0.076 4.480 4.556 0.000 0.000 0.296 79 H C 1.639 176.917 175.328 -0.083 0.000 1.062 79 H CA 1.536 57.480 56.048 -0.173 0.000 1.350 79 H CB -0.078 29.553 29.762 -0.218 0.000 1.403 79 H HN 0.628 nan 8.280 nan 0.000 0.533 80 Y N -0.124 120.232 120.300 0.094 0.000 2.516 80 Y HA -0.023 4.527 4.550 0.000 0.000 0.291 80 Y C 1.365 177.283 175.900 0.030 0.000 1.131 80 Y CA 0.334 58.464 58.100 0.050 0.000 1.281 80 Y CB 0.024 38.502 38.460 0.029 0.000 1.013 80 Y HN 0.242 nan 8.280 nan 0.000 0.554 81 N N 0.351 119.129 118.700 0.131 0.000 2.214 81 N HA 0.033 4.773 4.740 0.000 0.000 0.214 81 N C -0.367 175.170 175.510 0.044 0.000 1.132 81 N CA 0.075 53.170 53.050 0.075 0.000 0.856 81 N CB 0.152 38.666 38.487 0.045 0.000 1.020 81 N HN 0.170 nan 8.380 nan 0.000 0.509 82 K N 1.075 121.509 120.400 0.056 0.000 3.278 82 K HA -0.193 4.127 4.320 0.000 0.000 0.270 82 K C -0.702 175.906 176.600 0.013 0.000 0.955 82 K CA 0.645 56.961 56.287 0.047 0.000 0.723 82 K CB -0.656 31.871 32.500 0.045 0.000 1.382 82 K HN 0.100 nan 8.250 nan 0.000 0.461 83 R N -0.092 120.394 120.500 -0.023 0.000 2.599 83 R HA 0.238 4.578 4.340 0.000 0.000 0.295 83 R C 0.847 177.093 176.300 -0.091 0.000 0.963 83 R CA -0.621 55.449 56.100 -0.051 0.000 0.883 83 R CB 1.615 31.877 30.300 -0.065 0.000 1.171 83 R HN 0.248 nan 8.270 nan 0.000 0.450 84 S N -0.950 114.713 115.700 -0.060 0.000 2.540 84 S HA 0.130 4.600 4.470 0.000 0.000 0.218 84 S C 0.350 174.907 174.600 -0.072 0.000 0.977 84 S CA -0.240 57.923 58.200 -0.063 0.000 0.918 84 S CB 0.440 63.631 63.200 -0.014 0.000 0.806 84 S HN 0.420 nan 8.310 nan 0.000 0.496 85 T N 2.513 117.022 114.554 -0.075 0.000 2.807 85 T HA 0.532 4.882 4.350 0.000 0.000 0.279 85 T C -0.514 174.133 174.700 -0.087 0.000 0.993 85 T CA -0.439 61.621 62.100 -0.067 0.000 0.970 85 T CB 1.282 70.124 68.868 -0.043 0.000 0.950 85 T HN 0.212 nan 8.240 nan 0.000 0.441 86 I N 4.302 124.818 120.570 -0.090 0.000 2.281 86 I HA 0.197 4.367 4.170 0.000 0.000 0.293 86 I C 1.312 177.383 176.117 -0.077 0.000 1.085 86 I CA -0.404 60.837 61.300 -0.098 0.000 1.257 86 I CB 0.619 38.553 38.000 -0.111 0.000 1.430 86 I HN 0.673 nan 8.210 nan 0.000 0.489 87 T N 1.228 115.742 114.554 -0.068 0.000 2.874 87 T HA 0.114 4.464 4.350 0.000 0.000 0.281 87 T C 1.358 176.018 174.700 -0.066 0.000 0.994 87 T CA -0.376 61.690 62.100 -0.056 0.000 1.015 87 T CB 1.380 70.224 68.868 -0.040 0.000 1.028 87 T HN 0.587 nan 8.240 nan 0.000 0.523 88 S N 0.030 115.693 115.700 -0.062 0.000 2.571 88 S HA -0.117 4.353 4.470 0.000 0.000 0.245 88 S C 1.805 176.371 174.600 -0.057 0.000 0.976 88 S CA 0.531 58.691 58.200 -0.068 0.000 0.954 88 S CB -0.579 62.582 63.200 -0.065 0.000 0.756 88 S HN 0.796 nan 8.310 nan 0.000 0.535 89 R N 0.790 121.261 120.500 -0.049 0.000 2.127 89 R HA 0.065 4.405 4.340 0.000 0.000 0.217 89 R C 1.858 178.129 176.300 -0.047 0.000 1.074 89 R CA 0.946 57.021 56.100 -0.041 0.000 0.991 89 R CB 0.000 30.282 30.300 -0.031 0.000 0.895 89 R HN 0.361 nan 8.270 nan 0.000 0.450 90 E N 0.611 120.775 120.200 -0.060 0.000 2.047 90 E HA -0.134 4.216 4.350 0.000 0.000 0.191 90 E C 1.819 178.372 176.600 -0.078 0.000 0.987 90 E CA 0.978 57.337 56.400 -0.069 0.000 0.799 90 E CB -0.092 29.555 29.700 -0.089 0.000 0.752 90 E HN 0.189 nan 8.360 nan 0.000 0.449 91 I N 1.175 121.689 120.570 -0.093 0.000 2.185 91 I HA -0.351 3.819 4.170 0.000 0.000 0.246 91 I C 2.446 178.514 176.117 -0.083 0.000 1.088 91 I CA 1.671 62.907 61.300 -0.106 0.000 1.347 91 I CB -1.235 36.694 38.000 -0.118 0.000 1.041 91 I HN 0.284 nan 8.210 nan 0.000 0.415 92 Q N 0.664 120.425 119.800 -0.064 0.000 1.990 92 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 92 Q C 2.200 178.175 176.000 -0.041 0.000 0.980 92 Q CA 2.575 58.349 55.803 -0.049 0.000 0.832 92 Q CB -0.060 28.654 28.738 -0.039 0.000 0.897 92 Q HN 0.440 nan 8.270 nan 0.000 0.427 93 T N 1.030 115.562 114.554 -0.036 0.000 2.699 93 T HA -0.236 4.114 4.350 0.000 0.000 0.268 93 T C 1.804 176.488 174.700 -0.028 0.000 1.036 93 T CA 1.450 63.534 62.100 -0.026 0.000 1.147 93 T CB -0.594 68.264 68.868 -0.018 0.000 0.862 93 T HN 0.510 nan 8.240 nan 0.000 0.446 94 A N 0.949 123.743 122.820 -0.043 0.000 1.865 94 A HA -0.082 4.238 4.320 0.000 0.000 0.217 94 A C 2.630 180.186 177.584 -0.047 0.000 1.191 94 A CA 1.643 53.651 52.037 -0.048 0.000 0.623 94 A CB -1.169 17.786 19.000 -0.077 0.000 0.826 94 A HN 0.347 nan 8.150 nan 0.000 0.444 95 V N 0.211 120.092 119.914 -0.055 0.000 2.287 95 V HA -0.300 3.820 4.120 0.000 0.000 0.248 95 V C 2.719 178.794 176.094 -0.031 0.000 1.053 95 V CA 2.313 64.585 62.300 -0.047 0.000 1.027 95 V CB -0.803 30.991 31.823 -0.048 0.000 0.646 95 V HN 0.505 nan 8.190 nan 0.000 0.447 96 R N -0.653 119.830 120.500 -0.028 0.000 2.105 96 R HA -0.110 4.230 4.340 0.000 0.000 0.239 96 R C 2.254 178.545 176.300 -0.015 0.000 1.135 96 R CA 1.393 57.480 56.100 -0.022 0.000 0.967 96 R CB -0.447 29.840 30.300 -0.020 0.000 0.861 96 R HN 0.446 nan 8.270 nan 0.000 0.442 97 L N 0.093 121.308 121.223 -0.014 0.000 2.156 97 L HA -0.147 4.193 4.340 0.000 0.000 0.208 97 L C 2.239 179.106 176.870 -0.006 0.000 1.095 97 L CA 0.741 55.578 54.840 -0.005 0.000 0.770 97 L CB -0.104 41.957 42.059 0.002 0.000 0.914 97 L HN 0.163 nan 8.230 nan 0.000 0.439 98 L N -1.138 120.077 121.223 -0.014 0.000 2.253 98 L HA 0.135 4.475 4.340 0.000 0.000 0.205 98 L C 0.742 177.608 176.870 -0.007 0.000 1.078 98 L CA 0.574 55.406 54.840 -0.014 0.000 0.805 98 L CB 0.409 42.450 42.059 -0.030 0.000 0.963 98 L HN -0.028 nan 8.230 nan 0.000 0.459 99 L N 0.844 122.063 121.223 -0.007 0.000 2.334 99 L HA 0.350 4.690 4.340 0.000 0.000 0.277 99 L C -2.014 174.861 176.870 0.007 0.000 1.075 99 L CA -2.004 52.839 54.840 0.005 0.000 0.804 99 L CB 0.474 42.537 42.059 0.007 0.000 1.174 99 L HN -0.068 nan 8.230 nan 0.000 0.438 100 P HA 0.031 nan 4.420 nan 0.000 0.269 100 P C 0.847 178.152 177.300 0.009 0.000 1.209 100 P CA 0.075 63.184 63.100 0.015 0.000 0.776 100 P CB 0.697 32.412 31.700 0.025 0.000 0.876 101 G N 2.342 111.142 108.800 0.001 0.000 3.889 101 G HA2 -0.416 3.544 3.960 0.000 0.000 0.260 101 G HA3 -0.416 3.544 3.960 0.000 0.000 0.260 101 G C 1.406 176.292 174.900 -0.024 0.000 0.899 101 G CA 1.558 46.651 45.100 -0.011 0.000 0.756 101 G HN 0.549 nan 8.290 nan 0.000 1.407 102 E N -0.327 119.867 120.200 -0.011 0.000 2.106 102 E HA 0.013 4.363 4.350 0.000 0.000 0.192 102 E C 2.529 179.136 176.600 0.011 0.000 0.984 102 E CA 0.702 57.085 56.400 -0.028 0.000 0.806 102 E CB -0.369 29.356 29.700 0.041 0.000 0.750 102 E HN 0.313 nan 8.360 nan 0.000 0.458 103 L N -0.016 121.247 121.223 0.066 0.000 2.083 103 L HA -0.068 4.272 4.340 0.000 0.000 0.209 103 L C 2.042 178.947 176.870 0.059 0.000 1.083 103 L CA 1.968 56.867 54.840 0.099 0.000 0.752 103 L CB -0.819 41.287 42.059 0.078 0.000 0.899 103 L HN 0.193 nan 8.230 nan 0.000 0.433 104 A N -1.298 121.529 122.820 0.012 0.000 1.929 104 A HA -0.204 4.116 4.320 0.000 0.000 0.216 104 A C 2.417 179.979 177.584 -0.037 0.000 1.176 104 A CA 1.583 53.615 52.037 -0.009 0.000 0.628 104 A CB -0.424 18.566 19.000 -0.018 0.000 0.816 104 A HN 0.387 nan 8.150 nan 0.000 0.444 105 K N -0.979 119.364 120.400 -0.096 0.000 2.002 105 K HA -0.189 4.131 4.320 0.000 0.000 0.209 105 K C 1.988 178.486 176.600 -0.170 0.000 1.048 105 K CA 1.648 57.830 56.287 -0.175 0.000 0.930 105 K CB -0.301 32.024 32.500 -0.292 0.000 0.714 105 K HN 0.631 nan 8.250 nan 0.000 0.438 106 H N -0.372 118.698 119.070 -0.000 0.000 2.423 106 H HA -0.035 4.521 4.556 0.000 0.000 0.297 106 H C 1.975 177.302 175.328 -0.001 0.000 1.075 106 H CA 1.121 57.169 56.048 0.000 0.000 1.342 106 H CB -0.152 29.611 29.762 0.002 0.000 1.395 106 H HN 0.312 nan 8.280 nan 0.000 0.530 107 A N 0.889 123.767 122.820 0.096 0.000 1.865 107 A HA -0.137 4.183 4.320 0.000 0.000 0.217 107 A C 2.858 180.454 177.584 0.020 0.000 1.191 107 A CA 1.797 53.863 52.037 0.048 0.000 0.623 107 A CB -0.994 18.021 19.000 0.026 0.000 0.826 107 A HN 0.208 nan 8.150 nan 0.000 0.444 108 V N -0.501 119.414 119.914 0.002 0.000 2.287 108 V HA -0.249 3.871 4.120 0.000 0.000 0.248 108 V C 2.803 178.899 176.094 0.003 0.000 1.053 108 V CA 2.389 64.683 62.300 -0.009 0.000 1.027 108 V CB -0.829 30.981 31.823 -0.022 0.000 0.646 108 V HN 0.643 nan 8.190 nan 0.000 0.447 109 S N -0.867 114.842 115.700 0.015 0.000 2.380 109 S HA -0.255 4.215 4.470 0.000 0.000 0.229 109 S C 1.948 176.570 174.600 0.037 0.000 1.043 109 S CA 1.857 60.077 58.200 0.033 0.000 1.038 109 S CB -0.268 62.974 63.200 0.071 0.000 0.872 109 S HN 0.654 nan 8.310 nan 0.000 0.456 110 E N -0.258 119.967 120.200 0.042 0.000 2.299 110 E HA 0.043 4.393 4.350 0.000 0.000 0.193 110 E C 2.126 178.735 176.600 0.014 0.000 0.998 110 E CA 0.696 57.115 56.400 0.030 0.000 0.851 110 E CB -0.490 29.230 29.700 0.034 0.000 0.795 110 E HN 0.601 nan 8.360 nan 0.000 0.492 111 G N 1.085 109.887 108.800 0.004 0.000 2.404 111 G HA2 -0.197 3.763 3.960 0.000 0.000 0.214 111 G HA3 -0.197 3.763 3.960 0.000 0.000 0.214 111 G C 1.678 176.572 174.900 -0.010 0.000 1.189 111 G CA 1.201 46.293 45.100 -0.013 0.000 0.789 111 G HN 0.191 nan 8.290 nan 0.000 0.533 112 T N 0.782 115.334 114.554 -0.003 0.000 2.708 112 T HA -0.091 4.259 4.350 0.000 0.000 0.266 112 T C 2.195 176.903 174.700 0.014 0.000 1.037 112 T CA 1.404 63.506 62.100 0.002 0.000 1.146 112 T CB -0.196 68.674 68.868 0.003 0.000 0.865 112 T HN 0.268 nan 8.240 nan 0.000 0.435 113 K N 1.120 121.531 120.400 0.018 0.000 2.160 113 K HA -0.132 4.188 4.320 0.000 0.000 0.206 113 K C 2.411 179.031 176.600 0.033 0.000 1.047 113 K CA 1.352 57.654 56.287 0.025 0.000 0.930 113 K CB -0.303 32.213 32.500 0.025 0.000 0.720 113 K HN 0.343 nan 8.250 nan 0.000 0.450 114 A N 0.524 123.359 122.820 0.026 0.000 1.854 114 A HA -0.079 4.242 4.320 0.000 0.000 0.214 114 A C 2.257 179.874 177.584 0.055 0.000 1.192 114 A CA 1.289 53.346 52.037 0.033 0.000 0.611 114 A CB -0.670 18.332 19.000 0.005 0.000 0.832 114 A HN 0.130 nan 8.150 nan 0.000 0.442 115 V N -0.040 119.890 119.914 0.026 0.000 2.252 115 V HA -0.309 3.812 4.120 0.000 0.000 0.249 115 V C 2.755 178.925 176.094 0.127 0.000 1.056 115 V CA 2.690 65.026 62.300 0.061 0.000 1.022 115 V CB -1.332 30.502 31.823 0.019 0.000 0.641 115 V HN 0.633 nan 8.190 nan 0.000 0.445 116 T N -0.746 113.854 114.554 0.076 0.000 2.592 116 T HA -0.358 3.992 4.350 0.000 0.000 0.267 116 T C 1.994 176.739 174.700 0.076 0.000 1.060 116 T CA 2.423 64.562 62.100 0.065 0.000 1.167 116 T CB -0.300 68.593 68.868 0.041 0.000 0.863 116 T HN 0.353 nan 8.240 nan 0.000 0.431 117 K N -0.178 120.271 120.400 0.082 0.000 2.097 117 K HA -0.062 4.258 4.320 0.000 0.000 0.206 117 K C 1.951 178.612 176.600 0.102 0.000 1.049 117 K CA 1.098 57.431 56.287 0.077 0.000 0.933 117 K CB -0.445 32.099 32.500 0.073 0.000 0.717 117 K HN 0.498 nan 8.250 nan 0.000 0.442 118 Y N 0.369 120.674 120.300 0.007 0.000 2.421 118 Y HA -0.146 4.404 4.550 0.000 0.000 0.292 118 Y C 1.632 177.535 175.900 0.005 0.000 1.136 118 Y CA 1.574 59.678 58.100 0.007 0.000 1.255 118 Y CB 0.040 38.503 38.460 0.006 0.000 0.991 118 Y HN 0.044 nan 8.280 nan 0.000 0.552 119 T N -1.340 113.259 114.554 0.075 0.000 2.866 119 T HA -0.083 4.267 4.350 0.000 0.000 0.250 119 T C 2.037 176.715 174.700 -0.036 0.000 1.033 119 T CA 1.303 63.407 62.100 0.006 0.000 1.145 119 T CB -0.316 68.588 68.868 0.059 0.000 0.866 119 T HN 0.241 nan 8.240 nan 0.000 0.434 120 S N 1.820 117.515 115.700 -0.009 0.000 2.359 120 S HA 0.050 4.520 4.470 0.000 0.000 0.223 120 S C 1.227 175.806 174.600 -0.034 0.000 1.039 120 S CA 0.878 59.069 58.200 -0.014 0.000 1.042 120 S CB -0.378 62.823 63.200 0.001 0.000 0.915 120 S HN 0.624 nan 8.310 nan 0.000 0.439 121 A N 1.432 124.226 122.820 -0.044 0.000 2.362 121 A HA 0.578 4.898 4.320 0.000 0.000 0.276 121 A C 0.283 177.812 177.584 -0.092 0.000 1.153 121 A CA -0.367 51.639 52.037 -0.052 0.000 0.813 121 A CB -0.056 18.924 19.000 -0.034 0.000 1.081 121 A HN 0.344 nan 8.150 nan 0.000 0.507 122 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 56.240 56.287 -0.078 0.000 0.838 122 K CB 0.000 32.455 32.500 -0.074 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543