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 3iwf_1_B DATA FIRST_RESID 2 DATA SEQUENCE PNILYKIDNQ YPYFTKNEKK IAQFILNYPH KVVNXTSQEI ANQLETSSTS DATA SEQUENCE IIRLSKKVTP GGFNELKTRL SKFLPKEVTQ YNVXXXXXXX XXXXXNKLHS DATA SEQUENCE R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.435 177.300 0.225 0.000 1.155 2 P CA 0.000 63.189 63.100 0.149 0.000 0.800 2 P CB 0.000 31.778 31.700 0.131 0.000 0.726 3 N N 1.251 120.075 118.700 0.207 0.000 2.533 3 N HA 0.143 4.885 4.740 0.004 0.000 0.289 3 N C 0.088 175.664 175.510 0.109 0.000 1.103 3 N CA -0.445 52.686 53.050 0.135 0.000 0.877 3 N CB 1.811 40.222 38.487 -0.126 0.000 1.419 3 N HN 0.423 nan 8.380 nan 0.000 0.517 4 I N 4.423 125.082 120.570 0.150 0.000 2.394 4 I HA -0.057 4.115 4.170 0.004 0.000 0.251 4 I C 1.645 177.796 176.117 0.058 0.000 1.136 4 I CA 1.296 62.672 61.300 0.127 0.000 1.425 4 I CB 0.075 38.177 38.000 0.169 0.000 1.079 4 I HN 0.659 nan 8.210 nan 0.000 0.425 5 L N -1.316 119.873 121.223 -0.057 0.000 2.093 5 L HA -0.214 4.128 4.340 0.004 0.000 0.208 5 L C 2.470 179.340 176.870 0.001 0.000 1.085 5 L CA 1.248 56.052 54.840 -0.060 0.000 0.755 5 L CB -1.006 40.952 42.059 -0.169 0.000 0.904 5 L HN 0.259 nan 8.230 nan 0.000 0.435 6 Y N 1.324 121.528 120.300 -0.160 0.000 2.165 6 Y HA -0.339 4.214 4.550 0.005 0.000 0.286 6 Y C 2.694 178.570 175.900 -0.041 0.000 1.155 6 Y CA 1.894 59.931 58.100 -0.104 0.000 1.164 6 Y CB -0.231 38.164 38.460 -0.109 0.000 0.978 6 Y HN 0.045 nan 8.280 nan 0.000 0.513 7 K N 0.122 120.524 120.400 0.003 0.000 2.002 7 K HA -0.182 4.140 4.320 0.004 0.000 0.209 7 K C 2.086 178.678 176.600 -0.013 0.000 1.048 7 K CA 2.193 58.454 56.287 -0.044 0.000 0.930 7 K CB -0.454 32.080 32.500 0.057 0.000 0.714 7 K HN 0.426 nan 8.250 nan 0.000 0.438 8 I N 1.312 121.921 120.570 0.064 0.000 2.226 8 I HA -0.278 3.894 4.170 0.004 0.000 0.245 8 I C 2.077 178.222 176.117 0.047 0.000 1.100 8 I CA 1.203 62.586 61.300 0.139 0.000 1.374 8 I CB -0.401 37.720 38.000 0.201 0.000 1.057 8 I HN 0.274 nan 8.210 nan 0.000 0.413 9 D N 1.121 121.510 120.400 -0.018 0.000 2.116 9 D HA -0.189 4.453 4.640 0.004 0.000 0.193 9 D C 1.808 178.045 176.300 -0.104 0.000 0.998 9 D CA 1.584 55.537 54.000 -0.079 0.000 0.836 9 D CB -0.318 40.432 40.800 -0.083 0.000 0.951 9 D HN 0.388 nan 8.370 nan 0.000 0.449 10 N N -0.392 118.217 118.700 -0.152 0.000 2.446 10 N HA 0.006 4.748 4.740 0.004 0.000 0.179 10 N C 1.529 176.977 175.510 -0.104 0.000 1.054 10 N CA 0.279 53.234 53.050 -0.158 0.000 0.905 10 N CB 0.242 38.562 38.487 -0.279 0.000 0.973 10 N HN 0.223 nan 8.380 nan 0.000 0.448 11 Q N -0.865 118.844 119.800 -0.152 0.000 2.398 11 Q HA -0.014 4.328 4.340 0.004 0.000 0.204 11 Q C 1.045 176.624 176.000 -0.701 0.000 0.932 11 Q CA 0.197 55.852 55.803 -0.248 0.000 0.916 11 Q CB 0.031 28.666 28.738 -0.172 0.000 1.024 11 Q HN 0.492 nan 8.270 nan 0.000 0.504 12 Y N 2.607 122.436 120.300 -0.784 0.000 2.102 12 Y HA -0.221 4.331 4.550 0.003 0.000 0.280 12 Y C -0.905 174.651 175.900 -0.573 0.000 1.178 12 Y CA 1.901 59.516 58.100 -0.808 0.000 1.146 12 Y CB -0.824 37.454 38.460 -0.304 0.000 0.968 12 Y HN 0.104 nan 8.280 nan 0.000 0.504 13 P HA -0.149 nan 4.420 nan 0.000 0.222 13 P C 0.331 177.267 177.300 -0.606 0.000 1.147 13 P CA 1.772 64.580 63.100 -0.487 0.000 0.790 13 P CB -0.233 31.091 31.700 -0.628 0.000 0.780 14 Y N -3.488 116.667 120.300 -0.242 0.000 2.457 14 Y HA 0.189 4.741 4.550 0.004 0.000 0.263 14 Y C 1.048 176.965 175.900 0.028 0.000 1.164 14 Y CA -0.648 57.392 58.100 -0.101 0.000 1.274 14 Y CB -0.558 37.861 38.460 -0.069 0.000 1.097 14 Y HN -0.197 nan 8.280 nan 0.000 0.523 15 F N 1.310 121.225 119.950 -0.059 0.000 2.490 15 F HA 0.136 4.663 4.527 -0.000 0.000 0.336 15 F C 1.425 177.156 175.800 -0.115 0.000 1.178 15 F CA -1.361 56.581 58.000 -0.097 0.000 1.301 15 F CB 0.068 38.952 39.000 -0.194 0.000 1.175 15 F HN -0.092 nan 8.300 nan 0.000 0.593 16 T N -1.222 113.396 114.554 0.107 0.000 2.748 16 T HA 0.109 4.462 4.350 0.004 0.000 0.304 16 T C 1.346 176.045 174.700 -0.002 0.000 1.041 16 T CA -0.507 61.609 62.100 0.027 0.000 1.033 16 T CB 0.613 69.480 68.868 -0.000 0.000 0.995 16 T HN 0.692 nan 8.240 nan 0.000 0.536 17 K N 0.555 120.950 120.400 -0.009 0.000 2.032 17 K HA -0.251 4.071 4.320 0.004 0.000 0.209 17 K C 2.223 178.822 176.600 -0.000 0.000 1.048 17 K CA 2.045 58.327 56.287 -0.007 0.000 0.927 17 K CB -0.394 32.106 32.500 0.000 0.000 0.712 17 K HN 0.698 nan 8.250 nan 0.000 0.441 18 N N 0.566 119.260 118.700 -0.009 0.000 2.142 18 N HA -0.145 4.597 4.740 0.004 0.000 0.186 18 N C 1.371 176.871 175.510 -0.017 0.000 1.023 18 N CA 1.579 54.621 53.050 -0.013 0.000 0.852 18 N CB 0.108 38.579 38.487 -0.027 0.000 0.998 18 N HN 0.280 nan 8.380 nan 0.000 0.424 19 E N 0.034 120.204 120.200 -0.051 0.000 2.077 19 E HA -0.166 4.187 4.350 0.004 0.000 0.193 19 E C 1.798 178.407 176.600 0.015 0.000 0.989 19 E CA 0.979 57.311 56.400 -0.113 0.000 0.800 19 E CB 0.023 29.545 29.700 -0.296 0.000 0.746 19 E HN 0.380 nan 8.360 nan 0.000 0.452 20 K N 0.859 121.280 120.400 0.035 0.000 2.057 20 K HA -0.180 4.142 4.320 0.004 0.000 0.207 20 K C 2.167 178.912 176.600 0.241 0.000 1.049 20 K CA 1.097 57.398 56.287 0.024 0.000 0.931 20 K CB -0.078 32.281 32.500 -0.236 0.000 0.714 20 K HN -0.055 nan 8.250 nan 0.000 0.440 21 K N 1.316 121.807 120.400 0.150 0.000 2.032 21 K HA -0.155 4.167 4.320 0.004 0.000 0.209 21 K C 1.958 178.683 176.600 0.209 0.000 1.048 21 K CA 1.375 57.762 56.287 0.167 0.000 0.927 21 K CB -0.072 32.479 32.500 0.085 0.000 0.712 21 K HN 0.043 nan 8.250 nan 0.000 0.441 22 I N 0.719 121.385 120.570 0.161 0.000 2.202 22 I HA -0.226 3.946 4.170 0.004 0.000 0.242 22 I C 2.495 178.788 176.117 0.294 0.000 1.091 22 I CA 1.186 62.596 61.300 0.184 0.000 1.368 22 I CB -0.362 37.689 38.000 0.085 0.000 1.058 22 I HN 0.259 nan 8.210 nan 0.000 0.410 23 A N 0.050 123.058 122.820 0.313 0.000 1.902 23 A HA -0.284 4.038 4.320 0.004 0.000 0.217 23 A C 2.335 180.145 177.584 0.378 0.000 1.181 23 A CA 1.848 54.127 52.037 0.404 0.000 0.623 23 A CB -0.742 18.637 19.000 0.633 0.000 0.818 23 A HN 0.524 nan 8.150 nan 0.000 0.443 24 Q N -1.723 118.332 119.800 0.425 0.000 2.124 24 Q HA -0.204 4.138 4.340 0.004 0.000 0.202 24 Q C 1.842 177.994 176.000 0.252 0.000 0.977 24 Q CA 1.843 57.798 55.803 0.255 0.000 0.850 24 Q CB -0.277 28.626 28.738 0.275 0.000 0.901 24 Q HN 0.645 nan 8.270 nan 0.000 0.429 25 F N 0.841 120.912 119.950 0.202 0.000 2.102 25 F HA -0.179 4.350 4.527 0.003 0.000 0.298 25 F C 1.776 177.720 175.800 0.241 0.000 1.105 25 F CA 1.406 59.556 58.000 0.250 0.000 1.239 25 F CB -0.178 38.933 39.000 0.186 0.000 0.991 25 F HN 0.063 nan 8.300 nan 0.000 0.474 26 I N -0.083 120.614 120.570 0.212 0.000 2.226 26 I HA -0.335 3.837 4.170 0.004 0.000 0.245 26 I C 2.310 178.423 176.117 -0.007 0.000 1.100 26 I CA 1.362 62.716 61.300 0.091 0.000 1.374 26 I CB -0.549 37.562 38.000 0.186 0.000 1.057 26 I HN 0.167 nan 8.210 nan 0.000 0.413 27 L N 0.268 121.499 121.223 0.013 0.000 2.141 27 L HA -0.162 4.181 4.340 0.004 0.000 0.209 27 L C 1.986 178.769 176.870 -0.145 0.000 1.094 27 L CA 1.098 55.905 54.840 -0.055 0.000 0.763 27 L CB -0.519 41.502 42.059 -0.064 0.000 0.908 27 L HN 0.297 nan 8.230 nan 0.000 0.437 28 N N -1.294 117.289 118.700 -0.195 0.000 2.415 28 N HA -0.036 4.706 4.740 0.004 0.000 0.176 28 N C -0.070 174.998 175.510 -0.736 0.000 1.042 28 N CA 0.803 53.597 53.050 -0.426 0.000 0.902 28 N CB 0.285 38.525 38.487 -0.412 0.000 0.986 28 N HN 0.278 nan 8.380 nan 0.000 0.447 29 Y N -0.203 119.896 120.300 -0.336 0.000 2.517 29 Y HA 0.328 4.879 4.550 0.002 0.000 0.330 29 Y C -1.711 174.012 175.900 -0.295 0.000 0.917 29 Y CA -1.677 56.196 58.100 -0.377 0.000 1.131 29 Y CB 1.266 39.307 38.460 -0.699 0.000 1.175 29 Y HN 0.010 nan 8.280 nan 0.000 0.620 30 P HA -0.229 nan 4.420 nan 0.000 0.219 30 P C 1.476 178.767 177.300 -0.016 0.000 1.150 30 P CA 1.774 64.850 63.100 -0.039 0.000 0.814 30 P CB 0.380 32.066 31.700 -0.024 0.000 0.787 31 H N 1.068 120.093 119.070 -0.075 0.000 2.357 31 H HA -0.035 4.523 4.556 0.003 0.000 0.301 31 H C 2.066 177.381 175.328 -0.021 0.000 1.082 31 H CA 1.534 57.526 56.048 -0.095 0.000 1.342 31 H CB -0.045 29.667 29.762 -0.083 0.000 1.389 31 H HN 0.008 nan 8.280 nan 0.000 0.511 32 K N 0.335 120.792 120.400 0.094 0.000 2.063 32 K HA -0.093 4.229 4.320 0.004 0.000 0.208 32 K C 2.260 178.892 176.600 0.054 0.000 1.048 32 K CA 1.317 57.656 56.287 0.087 0.000 0.928 32 K CB 0.051 32.628 32.500 0.128 0.000 0.713 32 K HN 0.087 nan 8.250 nan 0.000 0.442 33 V N 1.282 121.221 119.914 0.043 0.000 2.392 33 V HA -0.238 3.885 4.120 0.004 0.000 0.249 33 V C 2.249 178.371 176.094 0.047 0.000 1.059 33 V CA 1.878 64.255 62.300 0.128 0.000 1.051 33 V CB -0.351 31.542 31.823 0.116 0.000 0.658 33 V HN 0.407 nan 8.190 nan 0.000 0.455 34 V N -0.708 119.168 119.914 -0.063 0.000 2.913 34 V HA 0.043 4.165 4.120 0.004 0.000 0.260 34 V C 0.869 176.936 176.094 -0.045 0.000 1.098 34 V CA 1.388 63.633 62.300 -0.092 0.000 1.121 34 V CB -2.120 29.629 31.823 -0.123 0.000 0.714 34 V HN 0.691 nan 8.190 nan 0.000 0.487 38 S N 0.385 115.893 115.700 -0.321 0.000 2.399 38 S HA -0.186 4.286 4.470 0.004 0.000 0.231 38 S C 1.722 176.149 174.600 -0.288 0.000 1.022 38 S CA 1.480 59.278 58.200 -0.669 0.000 0.983 38 S CB -0.719 61.908 63.200 -0.955 0.000 0.803 38 S HN 0.711 nan 8.310 nan 0.000 0.480 39 Q N 1.472 121.171 119.800 -0.169 0.000 2.079 39 Q HA 0.029 4.371 4.340 0.004 0.000 0.200 39 Q C 2.201 178.148 176.000 -0.088 0.000 0.974 39 Q CA 1.806 57.543 55.803 -0.111 0.000 0.840 39 Q CB -0.416 28.280 28.738 -0.070 0.000 0.898 39 Q HN 0.755 nan 8.270 nan 0.000 0.430 40 E N 0.042 120.210 120.200 -0.054 0.000 2.077 40 E HA -0.146 4.206 4.350 0.004 0.000 0.193 40 E C 1.889 178.441 176.600 -0.080 0.000 0.989 40 E CA 1.003 57.381 56.400 -0.037 0.000 0.800 40 E CB -0.136 29.576 29.700 0.019 0.000 0.746 40 E HN 0.354 nan 8.360 nan 0.000 0.452 41 I N 1.089 121.610 120.570 -0.082 0.000 2.252 41 I HA -0.255 3.917 4.170 0.004 0.000 0.245 41 I C 2.575 178.548 176.117 -0.241 0.000 1.102 41 I CA 0.851 62.046 61.300 -0.174 0.000 1.385 41 I CB -0.371 37.605 38.000 -0.040 0.000 1.064 41 I HN 0.086 nan 8.210 nan 0.000 0.414 42 A N 1.260 123.973 122.820 -0.179 0.000 1.883 42 A HA -0.234 4.088 4.320 0.004 0.000 0.217 42 A C 2.073 179.570 177.584 -0.145 0.000 1.186 42 A CA 2.075 54.018 52.037 -0.157 0.000 0.624 42 A CB -0.709 18.210 19.000 -0.135 0.000 0.822 42 A HN 0.420 nan 8.150 nan 0.000 0.444 43 N N -0.636 117.987 118.700 -0.128 0.000 2.166 43 N HA -0.171 4.572 4.740 0.004 0.000 0.186 43 N C 1.851 177.282 175.510 -0.131 0.000 1.019 43 N CA 1.630 54.616 53.050 -0.107 0.000 0.856 43 N CB -0.458 37.982 38.487 -0.079 0.000 0.993 43 N HN 0.695 nan 8.380 nan 0.000 0.426 44 Q N 0.529 120.216 119.800 -0.189 0.000 2.124 44 Q HA 0.054 4.396 4.340 0.004 0.000 0.202 44 Q C 1.363 177.215 176.000 -0.247 0.000 0.977 44 Q CA 1.140 56.797 55.803 -0.243 0.000 0.850 44 Q CB 0.027 28.517 28.738 -0.414 0.000 0.901 44 Q HN 0.359 nan 8.270 nan 0.000 0.429 45 L N -0.127 120.940 121.223 -0.260 0.000 2.667 45 L HA 0.209 4.551 4.340 0.004 0.000 0.232 45 L C 0.150 176.952 176.870 -0.113 0.000 1.138 45 L CA -0.042 54.679 54.840 -0.198 0.000 0.921 45 L CB 0.015 41.939 42.059 -0.225 0.000 1.180 45 L HN 0.301 nan 8.230 nan 0.000 0.487 46 E N 1.305 121.444 120.200 -0.102 0.000 2.269 46 E HA -0.243 4.109 4.350 0.004 0.000 0.223 46 E C 0.023 176.585 176.600 -0.064 0.000 1.244 46 E CA 0.650 57.008 56.400 -0.070 0.000 0.713 46 E CB -0.422 29.248 29.700 -0.050 0.000 1.178 46 E HN 0.373 nan 8.360 nan 0.000 0.370 47 T N -1.154 113.352 114.554 -0.079 0.000 2.716 47 T HA 0.555 4.908 4.350 0.004 0.000 0.286 47 T C -0.739 173.914 174.700 -0.078 0.000 1.052 47 T CA 0.024 62.082 62.100 -0.070 0.000 1.024 47 T CB 1.471 70.298 68.868 -0.068 0.000 1.349 47 T HN 0.271 nan 8.240 nan 0.000 0.525 48 S N 0.706 116.362 115.700 -0.074 0.000 2.585 48 S HA 0.364 4.836 4.470 0.004 0.000 0.277 48 S C 1.485 176.025 174.600 -0.100 0.000 1.241 48 S CA 0.012 58.166 58.200 -0.077 0.000 1.041 48 S CB 1.324 64.486 63.200 -0.064 0.000 0.987 48 S HN 0.733 nan 8.310 nan 0.000 0.512 49 S N 2.043 117.677 115.700 -0.110 0.000 2.370 49 S HA -0.177 4.296 4.470 0.004 0.000 0.226 49 S C 2.006 176.522 174.600 -0.139 0.000 1.033 49 S CA 2.208 60.319 58.200 -0.148 0.000 1.011 49 S CB -1.431 61.685 63.200 -0.139 0.000 0.852 49 S HN 1.003 nan 8.310 nan 0.000 0.457 50 T N 0.227 114.723 114.554 -0.097 0.000 2.833 50 T HA -0.105 4.247 4.350 0.004 0.000 0.269 50 T C 2.115 176.768 174.700 -0.078 0.000 1.054 50 T CA 1.717 63.769 62.100 -0.080 0.000 1.135 50 T CB -1.041 67.793 68.868 -0.057 0.000 0.869 50 T HN 0.592 nan 8.240 nan 0.000 0.466 51 S N 1.968 117.621 115.700 -0.079 0.000 2.402 51 S HA -0.043 4.429 4.470 0.004 0.000 0.229 51 S C 2.075 176.627 174.600 -0.080 0.000 1.021 51 S CA 0.621 58.777 58.200 -0.074 0.000 0.974 51 S CB -0.694 62.466 63.200 -0.067 0.000 0.800 51 S HN 0.399 nan 8.310 nan 0.000 0.484 52 I N 2.089 122.597 120.570 -0.104 0.000 2.226 52 I HA -0.068 4.104 4.170 0.004 0.000 0.245 52 I C 2.468 178.534 176.117 -0.086 0.000 1.100 52 I CA 1.000 62.234 61.300 -0.109 0.000 1.374 52 I CB -1.301 36.567 38.000 -0.221 0.000 1.057 52 I HN 0.334 nan 8.210 nan 0.000 0.413 53 I N 0.456 120.955 120.570 -0.120 0.000 2.252 53 I HA -0.262 3.910 4.170 0.004 0.000 0.245 53 I C 2.812 178.925 176.117 -0.008 0.000 1.102 53 I CA 1.126 62.395 61.300 -0.052 0.000 1.385 53 I CB -0.354 37.606 38.000 -0.066 0.000 1.064 53 I HN 0.160 nan 8.210 nan 0.000 0.414 54 R N 0.311 120.790 120.500 -0.035 0.000 2.091 54 R HA -0.172 4.170 4.340 0.004 0.000 0.238 54 R C 2.327 178.600 176.300 -0.045 0.000 1.136 54 R CA 1.245 57.324 56.100 -0.036 0.000 0.959 54 R CB -0.503 29.767 30.300 -0.049 0.000 0.856 54 R HN 0.346 nan 8.270 nan 0.000 0.437 55 L N 0.871 122.057 121.223 -0.062 0.000 2.046 55 L HA -0.134 4.208 4.340 0.004 0.000 0.208 55 L C 1.784 178.638 176.870 -0.026 0.000 1.077 55 L CA 1.842 56.620 54.840 -0.103 0.000 0.747 55 L CB -0.634 41.354 42.059 -0.117 0.000 0.896 55 L HN 0.136 nan 8.230 nan 0.000 0.432 56 S N 0.335 116.067 115.700 0.053 0.000 2.359 56 S HA -0.208 4.264 4.470 0.004 0.000 0.224 56 S C 1.821 176.469 174.600 0.080 0.000 1.035 56 S CA 1.554 59.825 58.200 0.120 0.000 1.018 56 S CB -0.128 63.217 63.200 0.242 0.000 0.876 56 S HN 0.458 nan 8.310 nan 0.000 0.448 57 K N 1.030 121.464 120.400 0.056 0.000 2.148 57 K HA -0.050 4.272 4.320 0.004 0.000 0.204 57 K C 2.199 178.815 176.600 0.027 0.000 1.050 57 K CA 0.844 57.156 56.287 0.042 0.000 0.942 57 K CB -0.098 32.419 32.500 0.030 0.000 0.724 57 K HN 0.247 nan 8.250 nan 0.000 0.446 58 K N 1.254 121.655 120.400 0.003 0.000 2.097 58 K HA -0.128 4.194 4.320 0.004 0.000 0.206 58 K C 1.854 178.477 176.600 0.038 0.000 1.049 58 K CA 1.552 57.836 56.287 -0.005 0.000 0.933 58 K CB 0.169 32.622 32.500 -0.079 0.000 0.717 58 K HN 0.126 nan 8.250 nan 0.000 0.442 59 V N -3.002 116.945 119.914 0.054 0.000 3.354 59 V HA 0.162 4.284 4.120 0.004 0.000 0.258 59 V C 0.672 176.821 176.094 0.092 0.000 1.159 59 V CA 0.462 62.824 62.300 0.103 0.000 1.125 59 V CB 0.606 32.516 31.823 0.145 0.000 0.774 59 V HN 0.172 nan 8.190 nan 0.000 0.464 60 T N 1.057 115.656 114.554 0.075 0.000 3.105 60 T HA 0.478 4.831 4.350 0.004 0.000 0.321 60 T C -2.454 172.279 174.700 0.055 0.000 1.135 60 T CA -0.557 61.584 62.100 0.068 0.000 1.053 60 T CB 2.233 71.143 68.868 0.071 0.000 1.133 60 T HN 0.061 nan 8.240 nan 0.000 0.463 61 P HA 0.060 nan 4.420 nan 0.000 0.218 61 P C 1.389 178.712 177.300 0.039 0.000 1.149 61 P CA 0.904 64.028 63.100 0.039 0.000 0.817 61 P CB -0.119 31.601 31.700 0.034 0.000 0.785 62 G N -0.921 107.903 108.800 0.040 0.000 2.776 62 G HA2 0.251 4.213 3.960 0.004 0.000 0.209 62 G HA3 0.251 4.213 3.960 0.004 0.000 0.209 62 G C 0.947 175.880 174.900 0.055 0.000 1.145 62 G CA 0.468 45.591 45.100 0.039 0.000 0.791 62 G HN 0.590 nan 8.290 nan 0.000 0.530 63 G N -0.150 108.691 108.800 0.068 0.000 2.569 63 G HA2 -0.326 3.636 3.960 0.004 0.000 0.259 63 G HA3 -0.326 3.636 3.960 0.004 0.000 0.259 63 G C 0.696 175.682 174.900 0.143 0.000 1.263 63 G CA 0.269 45.433 45.100 0.107 0.000 0.928 63 G HN 0.526 nan 8.290 nan 0.000 0.572 64 F N 1.898 121.863 119.950 0.025 0.000 2.102 64 F HA -0.046 4.483 4.527 0.004 0.000 0.298 64 F C 2.611 178.432 175.800 0.035 0.000 1.105 64 F CA 2.557 60.576 58.000 0.032 0.000 1.239 64 F CB -0.482 38.534 39.000 0.027 0.000 0.991 64 F HN 0.390 nan 8.300 nan 0.000 0.474 65 N N 0.518 119.202 118.700 -0.028 0.000 2.166 65 N HA -0.199 4.544 4.740 0.004 0.000 0.186 65 N C 1.896 177.336 175.510 -0.116 0.000 1.019 65 N CA 1.457 54.430 53.050 -0.127 0.000 0.856 65 N CB -0.485 37.998 38.487 -0.006 0.000 0.993 65 N HN 0.556 nan 8.380 nan 0.000 0.426 66 E N 0.006 120.179 120.200 -0.046 0.000 2.106 66 E HA -0.127 4.225 4.350 0.004 0.000 0.192 66 E C 1.875 178.453 176.600 -0.036 0.000 0.984 66 E CA 0.392 56.776 56.400 -0.026 0.000 0.806 66 E CB -0.061 29.645 29.700 0.011 0.000 0.750 66 E HN 0.161 nan 8.360 nan 0.000 0.458 67 L N 1.609 122.802 121.223 -0.050 0.000 2.012 67 L HA -0.218 4.124 4.340 0.004 0.000 0.210 67 L C 1.944 178.758 176.870 -0.094 0.000 1.073 67 L CA 1.975 56.792 54.840 -0.039 0.000 0.748 67 L CB -0.282 41.771 42.059 -0.011 0.000 0.891 67 L HN -0.022 nan 8.230 nan 0.000 0.431 68 K N -0.993 119.270 120.400 -0.229 0.000 2.097 68 K HA -0.130 4.192 4.320 0.004 0.000 0.205 68 K C 1.977 178.515 176.600 -0.103 0.000 1.050 68 K CA 1.784 57.946 56.287 -0.208 0.000 0.938 68 K CB -0.473 31.830 32.500 -0.329 0.000 0.718 68 K HN 0.680 nan 8.250 nan 0.000 0.442 69 T N -0.578 113.925 114.554 -0.085 0.000 2.777 69 T HA -0.110 4.242 4.350 0.004 0.000 0.266 69 T C 1.974 176.651 174.700 -0.039 0.000 1.040 69 T CA 0.733 62.801 62.100 -0.052 0.000 1.141 69 T CB -0.166 68.676 68.868 -0.043 0.000 0.868 69 T HN 0.157 nan 8.240 nan 0.000 0.444 70 R N 0.836 121.330 120.500 -0.010 0.000 2.081 70 R HA 0.137 4.479 4.340 0.004 0.000 0.235 70 R C 2.654 179.005 176.300 0.085 0.000 1.131 70 R CA 1.361 57.481 56.100 0.033 0.000 0.960 70 R CB -0.756 29.601 30.300 0.096 0.000 0.856 70 R HN 0.374 nan 8.270 nan 0.000 0.436 71 L N 0.882 122.163 121.223 0.096 0.000 2.079 71 L HA -0.216 4.126 4.340 0.004 0.000 0.210 71 L C 2.660 179.573 176.870 0.071 0.000 1.081 71 L CA 1.653 56.579 54.840 0.143 0.000 0.752 71 L CB -0.633 41.456 42.059 0.051 0.000 0.896 71 L HN 0.326 nan 8.230 nan 0.000 0.433 72 S N -0.724 114.966 115.700 -0.017 0.000 2.419 72 S HA -0.140 4.332 4.470 0.004 0.000 0.233 72 S C 1.869 176.420 174.600 -0.080 0.000 1.016 72 S CA 0.594 58.774 58.200 -0.034 0.000 0.974 72 S CB -0.233 62.967 63.200 -0.000 0.000 0.786 72 S HN 0.302 nan 8.310 nan 0.000 0.492 73 K N 0.798 121.068 120.400 -0.218 0.000 2.280 73 K HA 0.049 4.371 4.320 0.004 0.000 0.202 73 K C 0.620 176.881 176.600 -0.564 0.000 1.047 73 K CA 0.806 56.826 56.287 -0.445 0.000 0.942 73 K CB -0.549 31.528 32.500 -0.705 0.000 0.739 73 K HN 0.608 nan 8.250 nan 0.000 0.457 74 F N 0.315 120.259 119.950 -0.009 0.000 2.639 74 F HA 0.263 4.793 4.527 0.004 0.000 0.302 74 F C 0.796 176.584 175.800 -0.020 0.000 1.097 74 F CA -0.374 57.617 58.000 -0.014 0.000 1.294 74 F CB 0.008 38.999 39.000 -0.016 0.000 1.027 74 F HN -0.223 nan 8.300 nan 0.000 0.550 75 L N 0.492 121.758 121.223 0.071 0.000 2.365 75 L HA 0.482 4.824 4.340 0.004 0.000 0.267 75 L C -2.047 174.867 176.870 0.072 0.000 1.033 75 L CA -2.151 52.706 54.840 0.029 0.000 0.802 75 L CB 0.633 42.605 42.059 -0.146 0.000 1.267 75 L HN -0.230 nan 8.230 nan 0.000 0.457 76 P HA 0.094 nan 4.420 nan 0.000 0.268 76 P C -1.064 176.342 177.300 0.176 0.000 1.205 76 P CA -0.151 63.025 63.100 0.127 0.000 0.771 76 P CB 0.373 32.149 31.700 0.127 0.000 0.858 77 K N 1.924 122.379 120.400 0.091 0.000 2.219 77 K HA 0.200 4.522 4.320 0.004 0.000 0.258 77 K C 0.285 176.912 176.600 0.045 0.000 1.008 77 K CA -0.212 56.111 56.287 0.061 0.000 0.928 77 K CB 0.546 33.054 32.500 0.013 0.000 0.983 77 K HN 0.473 nan 8.250 nan 0.000 0.484 78 E N 0.841 121.042 120.200 0.000 0.000 2.202 78 E HA 0.200 4.553 4.350 0.004 0.000 0.272 78 E C -0.738 175.824 176.600 -0.062 0.000 0.951 78 E CA -0.871 55.513 56.400 -0.027 0.000 0.813 78 E CB 1.930 31.585 29.700 -0.075 0.000 1.151 78 E HN 0.142 nan 8.360 nan 0.000 0.398 79 V N 2.656 122.511 119.914 -0.099 0.000 2.572 79 V HA -0.060 4.062 4.120 0.004 0.000 0.291 79 V C 1.049 177.046 176.094 -0.162 0.000 1.039 79 V CA 0.582 62.740 62.300 -0.237 0.000 1.055 79 V CB 0.984 32.429 31.823 -0.631 0.000 0.969 79 V HN 0.850 nan 8.190 nan 0.000 0.482 80 T N 3.067 117.535 114.554 -0.144 0.000 2.852 80 T HA 0.097 4.449 4.350 0.004 0.000 0.256 80 T C 0.747 175.409 174.700 -0.062 0.000 1.038 80 T CA 1.508 63.561 62.100 -0.078 0.000 1.141 80 T CB -0.035 68.795 68.868 -0.063 0.000 0.869 80 T HN 0.914 nan 8.240 nan 0.000 0.439 81 Q N 0.053 119.786 119.800 -0.112 0.000 2.271 81 Q HA 0.558 4.901 4.340 0.004 0.000 0.268 81 Q C -1.678 174.253 176.000 -0.116 0.000 1.021 81 Q CA -0.798 54.975 55.803 -0.050 0.000 0.802 81 Q CB 0.416 29.139 28.738 -0.026 0.000 1.282 81 Q HN 0.548 nan 8.270 nan 0.000 0.431 82 Y N 3.077 123.374 120.300 -0.004 0.000 2.627 82 Y HA 0.311 4.863 4.550 0.003 0.000 0.347 82 Y C 0.043 175.941 175.900 -0.003 0.000 1.099 82 Y CA -0.351 57.747 58.100 -0.003 0.000 1.408 82 Y CB 0.715 39.173 38.460 -0.003 0.000 1.247 82 Y HN 0.676 nan 8.280 nan 0.000 0.506 83 N N 2.494 121.235 118.700 0.068 0.000 2.392 83 N HA 0.323 5.065 4.740 0.004 0.000 0.283 83 N C -0.302 175.237 175.510 0.048 0.000 1.003 83 N CA -0.385 52.693 53.050 0.047 0.000 0.892 83 N CB 2.154 40.648 38.487 0.011 0.000 1.193 83 N HN 0.201 nan 8.380 nan 0.000 0.487 98 K N -0.422 119.954 120.400 -0.040 0.000 2.443 98 K HA 0.564 4.886 4.320 0.004 0.000 0.251 98 K C -0.741 175.847 176.600 -0.020 0.000 0.972 98 K CA -0.852 55.416 56.287 -0.032 0.000 0.833 98 K CB 2.087 34.565 32.500 -0.036 0.000 1.317 98 K HN 0.342 nan 8.250 nan 0.000 0.441 99 L N 3.008 124.221 121.223 -0.017 0.000 2.578 99 L HA -0.030 4.312 4.340 0.004 0.000 0.279 99 L C 0.381 177.267 176.870 0.026 0.000 1.227 99 L CA 0.555 55.395 54.840 0.002 0.000 0.900 99 L CB -0.145 41.906 42.059 -0.015 0.000 1.144 99 L HN 0.676 nan 8.230 nan 0.000 0.496 100 H N 3.518 122.578 119.070 -0.017 0.000 3.038 100 H HA 0.010 4.568 4.556 0.004 0.000 0.338 100 H C 0.230 175.549 175.328 -0.015 0.000 1.041 100 H CA 0.542 56.591 56.048 0.002 0.000 1.394 100 H CB 0.628 30.403 29.762 0.022 0.000 1.357 100 H HN 0.898 nan 8.280 nan 0.000 0.600 101 S N 4.672 120.248 115.700 -0.207 0.000 2.566 101 S HA 0.199 4.671 4.470 0.004 0.000 0.280 101 S C 0.284 174.951 174.600 0.111 0.000 1.343 101 S CA -0.309 57.860 58.200 -0.052 0.000 1.036 101 S CB 1.252 64.370 63.200 -0.136 0.000 0.866 101 S HN 0.652 nan 8.310 nan 0.000 0.526 102 R N 0.000 120.523 120.500 0.038 0.000 2.786 102 R HA 0.000 4.342 4.340 0.004 0.000 0.208 102 R CA 0.000 56.110 56.100 0.017 0.000 0.921 102 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 102 R HN 0.000 nan 8.270 nan 0.000 0.535