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 3b5t_1_A DATA FIRST_RESID 3 DATA SEQUENCE IKELHVKTVK RGENVTXEcS XSKVKDKNKL AWYRQSFGKV PQYFVRYYSS DATA SEQUENCE NSGYKFAEGF KDSRFSXTVN DQKFDLNIIG TREDDGGEYF cGEVEGNTIK DATA SEQUENCE FTSGTRLQF 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.112 176.117 -0.008 0.000 1.063 3 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 3 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 4 K N 2.594 122.988 120.400 -0.009 0.000 2.270 4 K HA 0.516 4.849 4.320 0.021 0.000 0.255 4 K C -0.292 176.294 176.600 -0.023 0.000 0.936 4 K CA -0.572 55.708 56.287 -0.013 0.000 0.809 4 K CB 2.046 34.546 32.500 0.001 0.000 1.131 4 K HN 0.027 nan 8.250 nan 0.000 0.427 5 E N 2.623 122.795 120.200 -0.047 0.000 2.338 5 E HA 0.112 4.474 4.350 0.021 0.000 0.272 5 E C -0.056 176.484 176.600 -0.101 0.000 1.029 5 E CA -0.196 56.169 56.400 -0.060 0.000 0.872 5 E CB 0.786 30.443 29.700 -0.072 0.000 1.015 5 E HN 0.387 nan 8.360 nan 0.000 0.417 6 L N 3.091 124.300 121.223 -0.024 0.000 2.456 6 L HA 0.047 4.400 4.340 0.021 0.000 0.272 6 L C 0.472 177.307 176.870 -0.059 0.000 1.189 6 L CA -0.044 54.807 54.840 0.018 0.000 0.846 6 L CB -0.002 42.138 42.059 0.136 0.000 1.111 6 L HN 0.409 nan 8.230 nan 0.000 0.475 7 H N 1.109 120.256 119.070 0.128 0.000 2.848 7 H HA 0.199 4.767 4.556 0.020 0.000 0.317 7 H C -0.452 174.923 175.328 0.078 0.000 1.046 7 H CA -0.281 55.823 56.048 0.092 0.000 1.470 7 H CB 0.733 30.551 29.762 0.094 0.000 1.483 7 H HN 0.193 nan 8.280 nan 0.000 0.548 8 V N 4.397 124.400 119.914 0.149 0.000 2.347 8 V HA 0.209 4.341 4.120 0.021 0.000 0.280 8 V C 0.041 176.166 176.094 0.052 0.000 1.021 8 V CA -0.664 61.691 62.300 0.090 0.000 0.847 8 V CB 1.064 32.926 31.823 0.064 0.000 0.990 8 V HN 0.645 nan 8.190 nan 0.000 0.444 9 K N 2.692 123.100 120.400 0.013 0.000 2.483 9 K HA 0.496 4.829 4.320 0.021 0.000 0.256 9 K C -0.323 176.205 176.600 -0.120 0.000 0.961 9 K CA -0.172 56.084 56.287 -0.052 0.000 0.873 9 K CB 1.343 33.798 32.500 -0.076 0.000 1.107 9 K HN 0.695 nan 8.250 nan 0.000 0.432 10 T N 3.522 118.003 114.554 -0.121 0.000 2.727 10 T HA 0.322 4.684 4.350 0.021 0.000 0.298 10 T C -0.165 174.386 174.700 -0.248 0.000 0.942 10 T CA -0.666 61.329 62.100 -0.175 0.000 0.997 10 T CB 0.203 69.014 68.868 -0.094 0.000 0.917 10 T HN 0.354 nan 8.240 nan 0.000 0.487 11 V N 1.376 121.011 119.914 -0.465 0.000 3.096 11 V HA 0.721 4.853 4.120 0.021 0.000 0.319 11 V C -0.447 175.390 176.094 -0.430 0.000 1.103 11 V CA -1.296 60.726 62.300 -0.464 0.000 1.016 11 V CB 1.788 33.290 31.823 -0.534 0.000 1.090 11 V HN 0.612 nan 8.190 nan 0.000 0.449 12 K N 0.799 121.100 120.400 -0.165 0.000 2.259 12 K HA 0.500 4.833 4.320 0.021 0.000 0.249 12 K C -0.493 176.216 176.600 0.181 0.000 0.942 12 K CA -0.884 55.430 56.287 0.045 0.000 0.816 12 K CB 2.336 34.848 32.500 0.020 0.000 1.155 12 K HN 0.773 nan 8.250 nan 0.000 0.428 13 R N 0.692 121.368 120.500 0.292 0.000 2.480 13 R HA -0.019 4.333 4.340 0.021 0.000 0.303 13 R C 0.555 176.915 176.300 0.099 0.000 0.985 13 R CA 1.700 57.932 56.100 0.221 0.000 1.051 13 R CB -0.262 30.092 30.300 0.090 0.000 0.935 13 R HN 0.956 nan 8.270 nan 0.000 0.410 14 G N 2.823 111.668 108.800 0.075 0.000 2.232 14 G HA2 -0.287 3.686 3.960 0.021 0.000 0.226 14 G HA3 -0.287 3.686 3.960 0.021 0.000 0.226 14 G C 0.056 174.958 174.900 0.004 0.000 0.996 14 G CA 0.155 45.270 45.100 0.025 0.000 0.626 14 G HN 0.687 nan 8.290 nan 0.000 0.509 15 E N 0.968 121.171 120.200 0.004 0.000 2.418 15 E HA 0.310 4.672 4.350 0.021 0.000 0.261 15 E C -0.281 176.282 176.600 -0.060 0.000 1.070 15 E CA -0.373 56.006 56.400 -0.036 0.000 0.931 15 E CB 0.209 29.873 29.700 -0.060 0.000 0.954 15 E HN 0.286 nan 8.360 nan 0.000 0.439 16 N N 2.291 120.944 118.700 -0.078 0.000 2.421 16 N HA 0.276 5.029 4.740 0.021 0.000 0.285 16 N C -1.207 174.221 175.510 -0.136 0.000 1.027 16 N CA -0.401 52.586 53.050 -0.106 0.000 0.918 16 N CB 1.871 40.306 38.487 -0.088 0.000 1.152 16 N HN 0.145 nan 8.380 nan 0.000 0.485 17 V N 1.273 121.075 119.914 -0.187 0.000 2.715 17 V HA 0.620 4.752 4.120 0.021 0.000 0.310 17 V C 0.377 176.321 176.094 -0.250 0.000 1.054 17 V CA -0.396 61.772 62.300 -0.220 0.000 0.928 17 V CB 2.064 33.727 31.823 -0.267 0.000 1.007 17 V HN 0.669 nan 8.190 nan 0.000 0.437 21 c N 2.045 120.886 118.600 0.402 0.000 2.811 21 c HA 0.661 5.244 4.570 0.021 0.000 0.352 21 c C -0.171 174.073 174.090 0.257 0.000 1.098 21 c CA -0.221 56.298 56.329 0.317 0.000 1.295 21 c CB 1.192 43.879 42.510 0.296 0.000 1.758 21 c HN 0.766 nan 8.230 nan 0.000 0.488 25 K N 1.989 122.368 120.400 -0.034 0.000 2.437 25 K HA 0.422 4.754 4.320 0.021 0.000 0.205 25 K C -0.526 176.031 176.600 -0.072 0.000 1.026 25 K CA -0.015 56.244 56.287 -0.046 0.000 1.153 25 K CB 1.220 33.699 32.500 -0.034 0.000 0.863 25 K HN 0.230 nan 8.250 nan 0.000 0.502 26 V N 2.326 122.183 119.914 -0.095 0.000 2.529 26 V HA -0.036 4.096 4.120 0.021 0.000 0.292 26 V C 1.170 177.183 176.094 -0.135 0.000 1.028 26 V CA 0.505 62.722 62.300 -0.139 0.000 1.074 26 V CB 0.956 32.660 31.823 -0.198 0.000 0.958 26 V HN 0.281 nan 8.190 nan 0.000 0.481 27 K N 2.160 122.480 120.400 -0.133 0.000 2.098 27 K HA 0.050 4.382 4.320 0.021 0.000 0.203 27 K C 0.360 176.879 176.600 -0.135 0.000 1.051 27 K CA 0.748 56.966 56.287 -0.116 0.000 0.957 27 K CB 0.235 32.675 32.500 -0.099 0.000 0.738 27 K HN 0.668 nan 8.250 nan 0.000 0.447 28 D N 0.069 120.369 120.400 -0.166 0.000 2.386 28 D HA 0.135 4.788 4.640 0.021 0.000 0.247 28 D C -0.164 175.976 176.300 -0.267 0.000 1.336 28 D CA -0.164 53.727 54.000 -0.181 0.000 0.976 28 D CB 1.075 41.796 40.800 -0.132 0.000 1.257 28 D HN -0.163 nan 8.370 nan 0.000 0.570 29 K N 1.480 121.642 120.400 -0.397 0.000 2.211 29 K HA -0.073 4.259 4.320 0.021 0.000 0.204 29 K C 1.340 177.613 176.600 -0.544 0.000 1.047 29 K CA 0.709 56.568 56.287 -0.712 0.000 0.935 29 K CB 0.214 31.927 32.500 -1.311 0.000 0.728 29 K HN 0.401 nan 8.250 nan 0.000 0.452 30 N N 1.052 119.614 118.700 -0.231 0.000 2.381 30 N HA -0.121 4.632 4.740 0.021 0.000 0.182 30 N C 0.856 176.349 175.510 -0.028 0.000 1.025 30 N CA 0.920 53.983 53.050 0.022 0.000 0.888 30 N CB 0.119 38.627 38.487 0.036 0.000 0.965 30 N HN 0.223 nan 8.380 nan 0.000 0.438 31 K N 0.541 120.871 120.400 -0.117 0.000 2.446 31 K HA 0.139 4.472 4.320 0.021 0.000 0.203 31 K C -0.381 176.138 176.600 -0.136 0.000 1.027 31 K CA -0.249 55.972 56.287 -0.110 0.000 1.166 31 K CB 0.294 32.725 32.500 -0.115 0.000 0.869 31 K HN -0.031 nan 8.250 nan 0.000 0.504 32 L N 0.774 121.880 121.223 -0.195 0.000 2.282 32 L HA 0.524 4.876 4.340 0.021 0.000 0.288 32 L C -0.986 175.819 176.870 -0.108 0.000 1.033 32 L CA -0.215 54.447 54.840 -0.296 0.000 0.807 32 L CB 1.362 43.010 42.059 -0.684 0.000 1.209 32 L HN 0.041 nan 8.230 nan 0.000 0.423 33 A N 3.679 126.565 122.820 0.109 0.000 2.606 33 A HA 0.671 5.003 4.320 0.021 0.000 0.293 33 A C -2.110 175.662 177.584 0.314 0.000 1.082 33 A CA -0.620 51.586 52.037 0.282 0.000 0.685 33 A CB 0.581 19.599 19.000 0.030 0.000 1.284 33 A HN 0.668 nan 8.150 nan 0.000 0.408 34 W N -0.081 121.298 121.300 0.131 0.000 2.496 34 W HA 0.669 5.339 4.660 0.018 0.000 0.327 34 W C -0.961 175.518 176.519 -0.066 0.000 1.086 34 W CA 0.370 57.792 57.345 0.128 0.000 1.222 34 W CB 1.303 30.700 29.460 -0.106 0.000 1.304 34 W HN 0.584 nan 8.180 nan 0.000 0.547 35 Y N 2.005 122.736 120.300 0.719 0.000 2.376 35 Y HA 0.433 4.996 4.550 0.022 0.000 0.340 35 Y C 0.127 176.311 175.900 0.473 0.000 0.965 35 Y CA -1.326 57.141 58.100 0.611 0.000 1.078 35 Y CB 1.736 40.544 38.460 0.581 0.000 1.193 35 Y HN 0.225 nan 8.280 nan 0.000 0.452 36 R N 2.868 123.610 120.500 0.402 0.000 2.338 36 R HA 0.351 4.703 4.340 0.021 0.000 0.317 36 R C -1.124 175.052 176.300 -0.208 0.000 0.968 36 R CA -0.569 55.404 56.100 -0.211 0.000 0.849 36 R CB 1.138 31.125 30.300 -0.522 0.000 1.128 36 R HN 0.769 nan 8.270 nan 0.000 0.448 37 Q N 3.138 122.697 119.800 -0.402 0.000 2.454 37 Q HA 0.236 4.588 4.340 0.021 0.000 0.255 37 Q C -1.078 174.802 176.000 -0.199 0.000 1.034 37 Q CA -0.402 55.284 55.803 -0.195 0.000 0.736 37 Q CB 1.606 30.294 28.738 -0.084 0.000 1.210 37 Q HN 0.702 nan 8.270 nan 0.000 0.500 38 S N 2.346 117.974 115.700 -0.121 0.000 2.579 38 S HA 0.103 4.585 4.470 0.021 0.000 0.275 38 S C -0.095 174.532 174.600 0.045 0.000 1.345 38 S CA -0.363 57.821 58.200 -0.026 0.000 1.031 38 S CB 0.235 63.433 63.200 -0.004 0.000 0.892 38 S HN 0.562 nan 8.310 nan 0.000 0.529 39 F N 2.089 122.026 119.950 -0.021 0.000 2.602 39 F HA 0.357 4.896 4.527 0.020 0.000 0.385 39 F C 1.434 177.238 175.800 0.005 0.000 1.063 39 F CA 1.185 59.187 58.000 0.002 0.000 1.233 39 F CB -0.277 38.731 39.000 0.012 0.000 1.067 39 F HN 0.803 nan 8.300 nan 0.000 0.564 40 G N 2.946 111.388 108.800 -0.597 0.000 2.155 40 G HA2 -0.304 3.668 3.960 0.021 0.000 0.257 40 G HA3 -0.304 3.668 3.960 0.021 0.000 0.257 40 G C -0.060 174.761 174.900 -0.131 0.000 0.983 40 G CA 0.389 45.271 45.100 -0.363 0.000 0.676 40 G HN 0.643 nan 8.290 nan 0.000 0.528 41 K N -0.343 120.005 120.400 -0.086 0.000 2.295 41 K HA 0.721 5.054 4.320 0.021 0.000 0.239 41 K C 0.661 177.256 176.600 -0.008 0.000 0.991 41 K CA -0.259 56.013 56.287 -0.026 0.000 0.845 41 K CB 2.000 34.498 32.500 -0.003 0.000 1.197 41 K HN 0.776 nan 8.250 nan 0.000 0.441 42 V N -0.369 119.559 119.914 0.023 0.000 2.811 42 V HA 0.405 4.538 4.120 0.021 0.000 0.302 42 V C -2.258 173.893 176.094 0.096 0.000 1.063 42 V CA -1.557 60.778 62.300 0.058 0.000 1.088 42 V CB 0.168 32.033 31.823 0.069 0.000 0.982 42 V HN 0.544 nan 8.190 nan 0.000 0.485 43 P HA 0.354 nan 4.420 nan 0.000 0.272 43 P C -0.900 176.581 177.300 0.301 0.000 1.223 43 P CA -0.051 63.190 63.100 0.236 0.000 0.784 43 P CB 0.333 32.248 31.700 0.360 0.000 0.923 44 Q N 0.808 120.807 119.800 0.331 0.000 2.305 44 Q HA 0.257 4.609 4.340 0.021 0.000 0.271 44 Q C -1.091 175.133 176.000 0.373 0.000 1.046 44 Q CA -0.950 55.056 55.803 0.339 0.000 0.798 44 Q CB 2.001 30.846 28.738 0.179 0.000 1.286 44 Q HN 0.461 nan 8.270 nan 0.000 0.435 45 Y N 2.884 123.289 120.300 0.175 0.000 2.620 45 Y HA 0.091 4.650 4.550 0.014 0.000 0.330 45 Y C -0.224 175.687 175.900 0.019 0.000 1.186 45 Y CA 0.303 58.247 58.100 -0.260 0.000 1.467 45 Y CB 0.213 38.455 38.460 -0.363 0.000 1.262 45 Y HN 0.711 nan 8.280 nan 0.000 0.550 46 F N 3.350 122.967 119.950 -0.555 0.000 2.880 46 F HA 0.532 5.071 4.527 0.019 0.000 0.346 46 F C -1.280 174.235 175.800 -0.475 0.000 1.054 46 F CA -0.242 57.337 58.000 -0.702 0.000 1.151 46 F CB 0.206 38.753 39.000 -0.755 0.000 1.066 46 F HN 0.435 nan 8.300 nan 0.000 0.566 47 V N 2.911 122.378 119.914 -0.746 0.000 2.891 47 V HA 0.622 4.754 4.120 0.021 0.000 0.304 47 V C -1.394 174.754 176.094 0.090 0.000 1.171 47 V CA -0.735 61.359 62.300 -0.343 0.000 0.943 47 V CB 2.271 33.724 31.823 -0.617 0.000 1.037 47 V HN 0.498 nan 8.190 nan 0.000 0.427 48 R N 4.361 125.026 120.500 0.276 0.000 2.867 48 R HA 0.560 4.912 4.340 0.021 0.000 0.268 48 R C -1.158 175.433 176.300 0.485 0.000 1.014 48 R CA -0.797 55.542 56.100 0.399 0.000 0.946 48 R CB 1.561 32.008 30.300 0.245 0.000 1.208 48 R HN 0.678 nan 8.270 nan 0.000 0.477 49 Y N 1.337 121.882 120.300 0.408 0.000 2.683 49 Y HA 0.097 4.660 4.550 0.021 0.000 0.340 49 Y C -1.167 174.918 175.900 0.308 0.000 1.245 49 Y CA 0.727 59.040 58.100 0.355 0.000 1.485 49 Y CB 0.425 38.879 38.460 -0.010 0.000 1.328 49 Y HN 0.594 nan 8.280 nan 0.000 0.603 50 Y N 3.515 123.398 120.300 -0.696 0.000 2.504 50 Y HA 0.276 4.839 4.550 0.021 0.000 0.344 50 Y C -0.617 174.837 175.900 -0.743 0.000 1.023 50 Y CA -1.268 56.532 58.100 -0.500 0.000 1.020 50 Y CB 1.873 40.185 38.460 -0.246 0.000 1.282 50 Y HN 0.568 nan 8.280 nan 0.000 0.454 51 S N 4.103 119.272 115.700 -0.886 0.000 3.517 51 S HA 0.491 4.974 4.470 0.021 0.000 0.284 51 S C -0.740 173.610 174.600 -0.416 0.000 1.260 51 S CA 0.416 58.303 58.200 -0.522 0.000 0.975 51 S CB -1.322 61.685 63.200 -0.321 0.000 1.540 51 S HN 0.704 nan 8.310 nan 0.000 0.506 52 S N 3.548 119.111 115.700 -0.229 0.000 2.671 52 S HA 0.469 4.952 4.470 0.021 0.000 0.277 52 S C 0.564 175.132 174.600 -0.052 0.000 1.165 52 S CA -0.954 57.202 58.200 -0.073 0.000 0.822 52 S CB 0.609 63.845 63.200 0.060 0.000 1.150 52 S HN 0.381 nan 8.310 nan 0.000 0.479 53 N N 1.888 120.574 118.700 -0.023 0.000 2.120 53 N HA -0.103 4.649 4.740 0.021 0.000 0.188 53 N C 2.055 177.568 175.510 0.007 0.000 1.024 53 N CA 2.028 55.077 53.050 -0.002 0.000 0.852 53 N CB -0.712 37.777 38.487 0.003 0.000 1.003 53 N HN 0.781 nan 8.380 nan 0.000 0.424 54 S N -1.093 114.582 115.700 -0.041 0.000 2.368 54 S HA 0.048 4.530 4.470 0.021 0.000 0.224 54 S C 1.635 176.255 174.600 0.033 0.000 1.029 54 S CA 1.329 59.495 58.200 -0.058 0.000 0.988 54 S CB -0.413 62.615 63.200 -0.287 0.000 0.838 54 S HN 0.492 nan 8.310 nan 0.000 0.462 55 G N 0.121 108.888 108.800 -0.054 0.000 2.144 55 G HA2 -0.149 3.823 3.960 0.021 0.000 0.218 55 G HA3 -0.149 3.823 3.960 0.021 0.000 0.218 55 G C -0.110 174.832 174.900 0.069 0.000 0.988 55 G CA 0.266 45.356 45.100 -0.016 0.000 0.659 55 G HN 1.373 nan 8.290 nan 0.000 0.522 56 Y N -2.356 117.904 120.300 -0.066 0.000 2.624 56 Y HA 0.824 5.387 4.550 0.022 0.000 0.334 56 Y C -0.773 175.015 175.900 -0.187 0.000 1.155 56 Y CA -1.563 56.491 58.100 -0.077 0.000 1.046 56 Y CB 0.990 39.359 38.460 -0.152 0.000 1.316 56 Y HN 0.211 nan 8.280 nan 0.000 0.457 57 K N 1.648 121.989 120.400 -0.098 0.000 2.501 57 K HA 0.611 4.943 4.320 0.021 0.000 0.252 57 K C -2.023 174.495 176.600 -0.137 0.000 0.934 57 K CA -0.524 55.617 56.287 -0.244 0.000 0.797 57 K CB 1.347 33.634 32.500 -0.355 0.000 1.270 57 K HN 0.560 nan 8.250 nan 0.000 0.431 58 F N 2.140 122.147 119.950 0.095 0.000 2.418 58 F HA 0.409 4.945 4.527 0.016 0.000 0.341 58 F C 1.040 176.845 175.800 0.008 0.000 1.120 58 F CA -0.198 57.841 58.000 0.066 0.000 1.232 58 F CB 0.876 40.006 39.000 0.217 0.000 1.175 58 F HN 0.606 nan 8.300 nan 0.000 0.569 59 A N 1.958 124.806 122.820 0.047 0.000 2.520 59 A HA 0.053 4.385 4.320 0.021 0.000 0.235 59 A C 0.524 178.162 177.584 0.089 0.000 1.065 59 A CA -0.489 51.481 52.037 -0.112 0.000 0.764 59 A CB -0.062 18.568 19.000 -0.616 0.000 1.002 59 A HN 0.712 nan 8.150 nan 0.000 0.502 60 E N 0.839 121.094 120.200 0.091 0.000 2.558 60 E HA 0.178 4.540 4.350 0.021 0.000 0.255 60 E C 1.244 177.886 176.600 0.071 0.000 0.968 60 E CA 1.560 58.011 56.400 0.084 0.000 0.939 60 E CB 0.018 29.767 29.700 0.083 0.000 0.921 60 E HN 1.557 nan 8.360 nan 0.000 0.477 61 G N 4.600 113.434 108.800 0.057 0.000 2.284 61 G HA2 -0.317 3.656 3.960 0.021 0.000 0.230 61 G HA3 -0.317 3.656 3.960 0.021 0.000 0.230 61 G C 0.092 174.999 174.900 0.011 0.000 1.021 61 G CA 0.076 45.192 45.100 0.026 0.000 0.619 61 G HN 0.546 nan 8.290 nan 0.000 0.510 62 F N 2.629 122.524 119.950 -0.090 0.000 2.438 62 F HA 0.656 5.193 4.527 0.016 0.000 0.356 62 F C 0.384 176.042 175.800 -0.237 0.000 1.099 62 F CA 0.043 57.942 58.000 -0.168 0.000 1.185 62 F CB 0.913 39.834 39.000 -0.131 0.000 1.115 62 F HN 0.093 nan 8.300 nan 0.000 0.526 63 K N 5.628 125.460 120.400 -0.947 0.000 2.615 63 K HA 0.253 4.585 4.320 0.021 0.000 0.249 63 K C -2.247 173.807 176.600 -0.910 0.000 0.977 63 K CA -0.563 55.282 56.287 -0.737 0.000 0.833 63 K CB 0.949 33.232 32.500 -0.361 0.000 1.208 63 K HN 0.662 nan 8.250 nan 0.000 0.443 64 D N 2.452 122.362 120.400 -0.818 0.000 2.452 64 D HA 0.006 4.659 4.640 0.021 0.000 0.226 64 D C 0.569 176.790 176.300 -0.132 0.000 1.366 64 D CA -0.170 53.551 54.000 -0.465 0.000 0.986 64 D CB 1.756 42.227 40.800 -0.548 0.000 1.420 64 D HN 0.520 nan 8.370 nan 0.000 0.583 65 S N 3.088 118.753 115.700 -0.058 0.000 2.500 65 S HA -0.111 4.371 4.470 0.021 0.000 0.239 65 S C 1.482 176.147 174.600 0.108 0.000 0.989 65 S CA 0.542 58.762 58.200 0.033 0.000 0.951 65 S CB 0.006 63.212 63.200 0.010 0.000 0.759 65 S HN 0.478 nan 8.310 nan 0.000 0.523 66 R N -0.584 120.000 120.500 0.142 0.000 2.236 66 R HA 0.254 4.606 4.340 0.021 0.000 0.208 66 R C -0.480 175.883 176.300 0.104 0.000 1.036 66 R CA 0.269 56.432 56.100 0.104 0.000 1.001 66 R CB -0.086 30.254 30.300 0.066 0.000 0.896 66 R HN 0.384 nan 8.270 nan 0.000 0.464 67 F N 0.663 120.671 119.950 0.096 0.000 2.396 67 F HA 0.199 4.740 4.527 0.023 0.000 0.343 67 F C 0.839 176.823 175.800 0.307 0.000 1.104 67 F CA -0.232 57.889 58.000 0.202 0.000 1.161 67 F CB 1.419 40.642 39.000 0.372 0.000 1.146 67 F HN -0.086 nan 8.300 nan 0.000 0.522 71 V N 5.017 125.015 119.914 0.140 0.000 2.409 71 V HA 0.806 4.939 4.120 0.021 0.000 0.291 71 V C -0.184 176.047 176.094 0.228 0.000 1.020 71 V CA -0.696 61.760 62.300 0.261 0.000 0.848 71 V CB 1.595 33.654 31.823 0.393 0.000 0.990 71 V HN 1.010 nan 8.190 nan 0.000 0.430 72 N N 1.833 120.666 118.700 0.223 0.000 3.449 72 N HA 0.310 5.063 4.740 0.021 0.000 0.312 72 N C 0.110 175.709 175.510 0.150 0.000 1.582 72 N CA -0.738 52.412 53.050 0.166 0.000 0.850 72 N CB 0.497 39.053 38.487 0.115 0.000 1.822 72 N HN 0.151 nan 8.380 nan 0.000 0.577 73 D N -0.876 119.586 120.400 0.102 0.000 2.309 73 D HA -0.066 4.587 4.640 0.021 0.000 0.212 73 D C 0.697 177.035 176.300 0.062 0.000 0.968 73 D CA 1.436 55.479 54.000 0.071 0.000 0.882 73 D CB 0.110 40.940 40.800 0.049 0.000 0.918 73 D HN 0.458 nan 8.370 nan 0.000 0.503 74 Q N -0.507 119.340 119.800 0.078 0.000 2.423 74 Q HA 0.127 4.479 4.340 0.021 0.000 0.231 74 Q C 0.116 176.178 176.000 0.103 0.000 0.894 74 Q CA 0.580 56.426 55.803 0.072 0.000 0.938 74 Q CB 0.606 29.380 28.738 0.061 0.000 1.079 74 Q HN -0.134 nan 8.270 nan 0.000 0.552 75 K N -0.382 120.103 120.400 0.141 0.000 2.318 75 K HA 0.422 4.754 4.320 0.021 0.000 0.249 75 K C -1.463 175.323 176.600 0.310 0.000 0.942 75 K CA -0.768 55.630 56.287 0.184 0.000 0.808 75 K CB 1.300 33.879 32.500 0.132 0.000 1.189 75 K HN -0.041 nan 8.250 nan 0.000 0.428 76 F N 2.159 122.204 119.950 0.158 0.000 2.593 76 F HA 0.322 4.860 4.527 0.018 0.000 0.336 76 F C -1.071 174.947 175.800 0.364 0.000 1.491 76 F CA -0.860 57.277 58.000 0.229 0.000 1.114 76 F CB 0.492 39.607 39.000 0.191 0.000 1.468 76 F HN 0.333 nan 8.300 nan 0.000 0.579 77 D N 2.481 122.924 120.400 0.072 0.000 2.175 77 D HA 0.329 4.981 4.640 0.021 0.000 0.248 77 D C -0.859 175.272 176.300 -0.281 0.000 1.047 77 D CA -0.177 53.832 54.000 0.015 0.000 0.883 77 D CB 2.444 43.240 40.800 -0.006 0.000 1.180 77 D HN 0.310 nan 8.370 nan 0.000 0.438 78 L N 2.290 123.212 121.223 -0.501 0.000 2.282 78 L HA 0.392 4.744 4.340 0.021 0.000 0.288 78 L C -0.880 175.682 176.870 -0.513 0.000 1.033 78 L CA -0.275 54.128 54.840 -0.728 0.000 0.807 78 L CB 0.575 41.815 42.059 -1.365 0.000 1.209 78 L HN 0.258 nan 8.230 nan 0.000 0.423 79 N N 5.465 123.924 118.700 -0.402 0.000 2.314 79 N HA 0.690 5.443 4.740 0.021 0.000 0.304 79 N C -1.313 173.929 175.510 -0.447 0.000 1.073 79 N CA -0.526 52.315 53.050 -0.349 0.000 0.822 79 N CB 2.016 40.368 38.487 -0.225 0.000 1.280 79 N HN 0.473 nan 8.380 nan 0.000 0.489 80 I N 2.008 122.285 120.570 -0.490 0.000 2.447 80 I HA 0.381 4.563 4.170 0.021 0.000 0.287 80 I C -0.690 175.245 176.117 -0.304 0.000 1.023 80 I CA -0.636 60.319 61.300 -0.574 0.000 1.083 80 I CB 1.619 39.163 38.000 -0.761 0.000 1.245 80 I HN 0.360 nan 8.210 nan 0.000 0.434 81 I N 5.569 126.016 120.570 -0.205 0.000 2.304 81 I HA 0.369 4.551 4.170 0.021 0.000 0.291 81 I C 0.896 176.963 176.117 -0.084 0.000 1.018 81 I CA -0.152 61.080 61.300 -0.114 0.000 1.260 81 I CB 1.146 39.107 38.000 -0.065 0.000 1.390 81 I HN 0.937 nan 8.210 nan 0.000 0.475 82 G N 3.577 112.338 108.800 -0.066 0.000 2.401 82 G HA2 -0.218 3.754 3.960 0.021 0.000 0.283 82 G HA3 -0.218 3.754 3.960 0.021 0.000 0.283 82 G C 0.140 175.030 174.900 -0.016 0.000 1.117 82 G CA 0.098 45.180 45.100 -0.031 0.000 1.051 82 G HN 0.663 nan 8.290 nan 0.000 0.510 83 T N -0.363 114.187 114.554 -0.007 0.000 2.903 83 T HA 0.609 4.972 4.350 0.021 0.000 0.314 83 T C 0.909 175.704 174.700 0.158 0.000 1.078 83 T CA 0.530 62.669 62.100 0.065 0.000 1.114 83 T CB 0.305 69.218 68.868 0.075 0.000 0.987 83 T HN 0.694 nan 8.240 nan 0.000 0.548 84 R N 2.282 122.865 120.500 0.138 0.000 2.781 84 R HA 0.318 4.670 4.340 0.021 0.000 0.269 84 R C 0.725 176.738 176.300 -0.479 0.000 1.025 84 R CA -0.943 55.097 56.100 -0.101 0.000 0.914 84 R CB 0.646 30.886 30.300 -0.100 0.000 1.236 84 R HN 0.446 nan 8.270 nan 0.000 0.465 85 E N 1.262 120.911 120.200 -0.918 0.000 2.209 85 E HA -0.216 4.147 4.350 0.021 0.000 0.196 85 E C 1.109 177.483 176.600 -0.377 0.000 0.993 85 E CA 1.817 57.593 56.400 -1.041 0.000 0.819 85 E CB -0.104 29.167 29.700 -0.715 0.000 0.745 85 E HN 0.578 nan 8.360 nan 0.000 0.477 86 D N 0.517 120.793 120.400 -0.207 0.000 2.221 86 D HA -0.204 4.448 4.640 0.021 0.000 0.204 86 D C 0.679 177.000 176.300 0.036 0.000 0.982 86 D CA 0.952 54.911 54.000 -0.068 0.000 0.857 86 D CB -0.190 40.580 40.800 -0.050 0.000 0.934 86 D HN 0.169 nan 8.370 nan 0.000 0.475 87 D N 1.026 121.487 120.400 0.102 0.000 2.347 87 D HA 0.056 4.708 4.640 0.021 0.000 0.213 87 D C 1.283 177.800 176.300 0.362 0.000 0.985 87 D CA 0.341 54.507 54.000 0.276 0.000 0.879 87 D CB -0.282 40.687 40.800 0.280 0.000 0.919 87 D HN 0.244 nan 8.370 nan 0.000 0.526 88 G N -0.128 108.860 108.800 0.313 0.000 2.414 88 G HA2 0.397 4.370 3.960 0.021 0.000 0.236 88 G HA3 0.397 4.370 3.960 0.021 0.000 0.236 88 G C 0.576 175.620 174.900 0.239 0.000 1.293 88 G CA 0.527 45.845 45.100 0.363 0.000 0.869 88 G HN 0.363 nan 8.290 nan 0.000 0.556 89 G N 1.139 110.078 108.800 0.231 0.000 2.350 89 G HA2 0.344 4.317 3.960 0.021 0.000 0.282 89 G HA3 0.344 4.317 3.960 0.021 0.000 0.282 89 G C -1.198 173.727 174.900 0.041 0.000 1.314 89 G CA -0.793 44.359 45.100 0.086 0.000 0.915 89 G HN 0.735 nan 8.290 nan 0.000 0.499 90 E N -0.759 119.311 120.200 -0.217 0.000 2.238 90 E HA 0.631 4.993 4.350 0.021 0.000 0.267 90 E C -1.674 174.465 176.600 -0.769 0.000 0.887 90 E CA -0.581 55.642 56.400 -0.295 0.000 0.769 90 E CB 2.361 31.915 29.700 -0.244 0.000 1.187 90 E HN 0.444 nan 8.360 nan 0.000 0.416 91 Y N 1.388 121.428 120.300 -0.434 0.000 2.391 91 Y HA 0.489 5.051 4.550 0.020 0.000 0.341 91 Y C -0.879 175.030 175.900 0.015 0.000 0.965 91 Y CA -0.999 57.018 58.100 -0.139 0.000 1.067 91 Y CB 1.131 39.694 38.460 0.171 0.000 1.199 91 Y HN 0.391 nan 8.280 nan 0.000 0.450 92 F N 1.598 121.937 119.950 0.647 0.000 2.540 92 F HA 0.494 5.033 4.527 0.020 0.000 0.317 92 F C -0.343 175.609 175.800 0.254 0.000 1.104 92 F CA -1.599 56.575 58.000 0.290 0.000 0.913 92 F CB 1.187 40.008 39.000 -0.299 0.000 1.170 92 F HN 0.395 nan 8.300 nan 0.000 0.450 93 c N 2.718 121.300 118.600 -0.030 0.000 2.255 93 c HA 0.891 5.473 4.570 0.021 0.000 0.326 93 c C 0.284 174.459 174.090 0.141 0.000 1.258 93 c CA -0.098 55.954 56.329 -0.462 0.000 1.676 93 c CB -0.850 41.048 42.510 -1.021 0.000 2.314 93 c HN 0.993 nan 8.230 nan 0.000 0.509 94 G N 4.260 113.189 108.800 0.215 0.000 2.591 94 G HA2 0.560 4.533 3.960 0.021 0.000 0.306 94 G HA3 0.560 4.533 3.960 0.021 0.000 0.306 94 G C -1.655 173.167 174.900 -0.130 0.000 1.334 94 G CA -0.201 44.842 45.100 -0.095 0.000 0.981 94 G HN 0.832 nan 8.290 nan 0.000 0.491 95 E N 1.996 122.049 120.200 -0.245 0.000 2.129 95 E HA 0.436 4.798 4.350 0.021 0.000 0.268 95 E C -0.450 176.014 176.600 -0.227 0.000 0.900 95 E CA -0.589 55.687 56.400 -0.207 0.000 0.755 95 E CB 1.827 31.408 29.700 -0.198 0.000 1.117 95 E HN 0.216 nan 8.360 nan 0.000 0.410 96 V N 4.840 124.649 119.914 -0.175 0.000 2.655 96 V HA 0.014 4.146 4.120 0.021 0.000 0.300 96 V C -0.097 175.912 176.094 -0.141 0.000 1.044 96 V CA 0.569 62.773 62.300 -0.160 0.000 1.095 96 V CB 0.799 32.557 31.823 -0.108 0.000 0.952 96 V HN 0.746 nan 8.190 nan 0.000 0.485 97 E N 4.200 124.319 120.200 -0.135 0.000 2.502 97 E HA 0.589 4.952 4.350 0.021 0.000 0.261 97 E C 0.359 176.905 176.600 -0.091 0.000 0.974 97 E CA -0.167 56.167 56.400 -0.110 0.000 0.795 97 E CB 1.228 30.859 29.700 -0.114 0.000 1.385 97 E HN 0.887 nan 8.360 nan 0.000 0.400 98 G N 4.678 113.433 108.800 -0.074 0.000 2.543 98 G HA2 -0.442 3.531 3.960 0.021 0.000 0.286 98 G HA3 -0.442 3.531 3.960 0.021 0.000 0.286 98 G C 0.507 175.372 174.900 -0.059 0.000 1.153 98 G CA 0.535 45.599 45.100 -0.060 0.000 0.968 98 G HN 0.593 nan 8.290 nan 0.000 0.544 99 N N 1.314 119.980 118.700 -0.056 0.000 2.422 99 N HA 0.297 5.049 4.740 0.021 0.000 0.181 99 N C 0.716 176.188 175.510 -0.063 0.000 1.080 99 N CA 1.120 54.140 53.050 -0.051 0.000 0.893 99 N CB 0.301 38.763 38.487 -0.041 0.000 0.973 99 N HN 0.892 nan 8.380 nan 0.000 0.456 100 T N -2.402 112.100 114.554 -0.086 0.000 2.887 100 T HA 0.525 4.888 4.350 0.021 0.000 0.292 100 T C -0.686 173.912 174.700 -0.171 0.000 1.087 100 T CA -0.867 61.165 62.100 -0.113 0.000 1.009 100 T CB 2.039 70.844 68.868 -0.104 0.000 1.203 100 T HN -0.090 nan 8.240 nan 0.000 0.518 101 I N 0.462 120.879 120.570 -0.255 0.000 2.498 101 I HA 0.674 4.856 4.170 0.021 0.000 0.301 101 I C -0.703 175.113 176.117 -0.501 0.000 0.984 101 I CA -1.045 60.001 61.300 -0.423 0.000 1.204 101 I CB 1.553 39.173 38.000 -0.633 0.000 1.362 101 I HN 0.676 nan 8.210 nan 0.000 0.471 102 K N 5.865 125.974 120.400 -0.486 0.000 2.307 102 K HA 0.435 4.768 4.320 0.021 0.000 0.263 102 K C -1.600 174.718 176.600 -0.469 0.000 0.973 102 K CA -0.259 55.801 56.287 -0.378 0.000 0.846 102 K CB 0.766 33.141 32.500 -0.209 0.000 1.100 102 K HN 0.294 nan 8.250 nan 0.000 0.438 103 F N 2.830 122.704 119.950 -0.126 0.000 2.404 103 F HA 0.157 4.696 4.527 0.020 0.000 0.358 103 F C 1.570 177.328 175.800 -0.069 0.000 1.120 103 F CA -0.373 57.562 58.000 -0.109 0.000 1.144 103 F CB 1.393 40.301 39.000 -0.153 0.000 1.133 103 F HN 0.692 nan 8.300 nan 0.000 0.495 104 T N -2.041 112.573 114.554 0.101 0.000 3.051 104 T HA 0.168 4.530 4.350 0.021 0.000 0.255 104 T C 0.513 175.277 174.700 0.107 0.000 1.085 104 T CA 0.578 62.715 62.100 0.062 0.000 1.109 104 T CB -0.095 68.780 68.868 0.013 0.000 0.921 104 T HN 0.485 nan 8.240 nan 0.000 0.488 105 S N -1.075 114.713 115.700 0.147 0.000 2.565 105 S HA 0.760 5.242 4.470 0.021 0.000 0.269 105 S C -0.679 174.101 174.600 0.300 0.000 1.153 105 S CA -0.443 57.887 58.200 0.216 0.000 0.835 105 S CB 1.692 65.050 63.200 0.262 0.000 1.122 105 S HN 0.871 nan 8.310 nan 0.000 0.462 106 G N 0.069 109.105 108.800 0.393 0.000 2.698 106 G HA2 0.648 4.621 3.960 0.021 0.000 0.293 106 G HA3 0.648 4.621 3.960 0.021 0.000 0.293 106 G C -1.569 173.618 174.900 0.478 0.000 1.437 106 G CA -0.584 44.831 45.100 0.526 0.000 0.852 106 G HN 0.830 nan 8.290 nan 0.000 0.499 107 T N 0.222 115.046 114.554 0.451 0.000 2.916 107 T HA 0.522 4.884 4.350 0.021 0.000 0.298 107 T C -0.307 174.550 174.700 0.262 0.000 1.031 107 T CA -0.633 61.670 62.100 0.339 0.000 0.993 107 T CB 1.974 71.001 68.868 0.264 0.000 1.045 107 T HN 0.592 nan 8.240 nan 0.000 0.454 108 R N 2.695 123.315 120.500 0.199 0.000 2.229 108 R HA 0.541 4.893 4.340 0.021 0.000 0.328 108 R C -1.144 175.232 176.300 0.127 0.000 1.009 108 R CA -0.737 55.464 56.100 0.168 0.000 0.864 108 R CB 0.353 30.737 30.300 0.140 0.000 1.085 108 R HN 0.352 nan 8.270 nan 0.000 0.453 109 L N 5.426 126.745 121.223 0.160 0.000 2.264 109 L HA 0.282 4.635 4.340 0.021 0.000 0.289 109 L C -0.671 176.246 176.870 0.077 0.000 1.044 109 L CA 0.303 55.180 54.840 0.062 0.000 0.807 109 L CB 1.277 43.402 42.059 0.110 0.000 1.192 109 L HN 0.718 nan 8.230 nan 0.000 0.425 110 Q N 2.868 122.623 119.800 -0.076 0.000 2.495 110 Q HA 0.664 5.016 4.340 0.021 0.000 0.287 110 Q C -1.491 174.371 176.000 -0.231 0.000 1.078 110 Q CA -0.796 55.014 55.803 0.013 0.000 0.793 110 Q CB 2.019 30.786 28.738 0.048 0.000 1.459 110 Q HN 0.380 nan 8.270 nan 0.000 0.422 111 F N 0.000 119.950 119.950 -0.001 0.000 2.286 111 F HA 0.000 4.539 4.527 0.020 0.000 0.279 111 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 111 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 111 F HN 0.000 nan 8.300 nan 0.000 0.574