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 1av5_1_A DATA FIRST_RESID 14 DATA SEQUENCE GGDTIFGKII RKEIPAKIIF EDDRCLAFHD ISPQAPTHFL VIPKKHISQI DATA SEQUENCE SVAEDDDESL LGHLMIVGKK CAADLGLNKG YRMVVNEGSD GGQSVYHVHL DATA SEQUENCE HVLGGRQMHW PPG 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 14 G C 0.000 174.942 174.900 0.071 0.000 0.946 14 G CA 0.000 45.170 45.100 0.118 0.000 0.502 15 G N 0.702 109.403 108.800 -0.165 0.000 2.340 15 G HA2 0.443 4.403 3.960 0.000 0.000 0.527 15 G HA3 0.443 4.403 3.960 0.000 0.000 0.527 15 G C -0.495 174.220 174.900 -0.307 0.000 1.381 15 G CA 0.103 44.808 45.100 -0.658 0.000 1.001 15 G HN 0.661 nan 8.290 nan 0.000 0.626 16 D N -0.320 119.901 120.400 -0.297 0.000 2.706 16 D HA 0.381 5.021 4.640 0.000 0.000 0.236 16 D C 1.115 177.405 176.300 -0.017 0.000 1.231 16 D CA 0.457 54.408 54.000 -0.082 0.000 0.828 16 D CB 0.151 40.938 40.800 -0.022 0.000 1.015 16 D HN 0.779 nan 8.370 nan 0.000 0.484 17 T N -4.103 110.448 114.554 -0.005 0.000 2.910 17 T HA 0.385 4.735 4.350 0.000 0.000 0.287 17 T C 1.057 175.766 174.700 0.016 0.000 1.050 17 T CA -0.980 61.134 62.100 0.025 0.000 1.011 17 T CB 1.300 70.199 68.868 0.051 0.000 1.195 17 T HN -0.029 nan 8.240 nan 0.000 0.540 18 I N -0.130 120.439 120.570 -0.001 0.000 2.567 18 I HA -0.044 4.126 4.170 0.000 0.000 0.257 18 I C 1.213 177.443 176.117 0.189 0.000 1.184 18 I CA 1.204 62.537 61.300 0.055 0.000 1.451 18 I CB -0.186 37.846 38.000 0.055 0.000 1.089 18 I HN 0.563 nan 8.210 nan 0.000 0.441 19 F N 0.716 120.607 119.950 -0.098 0.000 2.325 19 F HA 0.030 4.557 4.527 0.000 0.000 0.299 19 F C 2.460 178.112 175.800 -0.245 0.000 1.090 19 F CA 0.831 58.710 58.000 -0.202 0.000 1.392 19 F CB -1.642 37.183 39.000 -0.291 0.000 1.053 19 F HN 0.091 nan 8.300 nan 0.000 0.521 20 G N 0.041 108.861 108.800 0.034 0.000 2.404 20 G HA2 -0.211 3.749 3.960 0.000 0.000 0.215 20 G HA3 -0.211 3.749 3.960 0.000 0.000 0.215 20 G C 1.808 176.687 174.900 -0.036 0.000 1.174 20 G CA 0.345 45.441 45.100 -0.007 0.000 0.780 20 G HN 0.250 nan 8.290 nan 0.000 0.537 21 K N -0.060 120.323 120.400 -0.029 0.000 2.103 21 K HA 0.023 4.343 4.320 0.000 0.000 0.207 21 K C 2.360 178.901 176.600 -0.097 0.000 1.048 21 K CA 0.852 57.110 56.287 -0.049 0.000 0.930 21 K CB -0.211 32.269 32.500 -0.032 0.000 0.716 21 K HN 0.320 nan 8.250 nan 0.000 0.444 22 I N 0.906 121.387 120.570 -0.148 0.000 2.252 22 I HA -0.259 3.911 4.170 0.000 0.000 0.245 22 I C 2.199 178.150 176.117 -0.277 0.000 1.102 22 I CA 1.172 62.298 61.300 -0.290 0.000 1.385 22 I CB -0.147 37.530 38.000 -0.537 0.000 1.064 22 I HN 0.109 nan 8.210 nan 0.000 0.414 23 I N 0.297 120.741 120.570 -0.211 0.000 2.286 23 I HA -0.261 3.909 4.170 0.000 0.000 0.248 23 I C 2.264 178.324 176.117 -0.094 0.000 1.115 23 I CA 1.316 62.534 61.300 -0.137 0.000 1.392 23 I CB -0.349 37.611 38.000 -0.066 0.000 1.065 23 I HN 0.133 nan 8.210 nan 0.000 0.418 24 R N 1.018 121.471 120.500 -0.078 0.000 2.323 24 R HA -0.022 4.318 4.340 0.000 0.000 0.198 24 R C 0.285 176.544 176.300 -0.069 0.000 0.988 24 R CA 0.166 56.231 56.100 -0.058 0.000 1.041 24 R CB 0.140 30.415 30.300 -0.041 0.000 0.926 24 R HN 0.178 nan 8.270 nan 0.000 0.476 25 K N -0.516 119.825 120.400 -0.097 0.000 3.407 25 K HA -0.239 4.081 4.320 0.000 0.000 0.312 25 K C 0.466 177.019 176.600 -0.078 0.000 1.302 25 K CA 1.152 57.380 56.287 -0.097 0.000 0.931 25 K CB -1.517 30.936 32.500 -0.079 0.000 1.257 25 K HN 0.469 nan 8.250 nan 0.000 0.454 26 E N 0.260 120.417 120.200 -0.072 0.000 2.150 26 E HA -0.078 4.272 4.350 0.000 0.000 0.193 26 E C 1.235 177.802 176.600 -0.055 0.000 0.985 26 E CA 1.425 57.792 56.400 -0.054 0.000 0.814 26 E CB -0.082 29.592 29.700 -0.044 0.000 0.752 26 E HN 0.655 nan 8.360 nan 0.000 0.466 27 I N -3.020 117.505 120.570 -0.074 0.000 3.042 27 I HA 0.485 4.655 4.170 0.000 0.000 0.310 27 I C -2.797 173.259 176.117 -0.103 0.000 1.117 27 I CA -2.936 58.322 61.300 -0.071 0.000 1.003 27 I CB 2.291 40.257 38.000 -0.057 0.000 1.228 27 I HN -0.322 nan 8.210 nan 0.000 0.443 28 P HA 0.593 nan 4.420 nan 0.000 0.281 28 P C -1.203 176.023 177.300 -0.123 0.000 1.249 28 P CA -0.309 62.732 63.100 -0.098 0.000 0.810 28 P CB 1.705 33.370 31.700 -0.058 0.000 1.008 29 A N 1.907 124.640 122.820 -0.145 0.000 2.574 29 A HA 0.421 4.741 4.320 0.000 0.000 0.297 29 A C -0.713 176.848 177.584 -0.039 0.000 1.062 29 A CA -0.871 51.084 52.037 -0.137 0.000 0.686 29 A CB 1.148 19.881 19.000 -0.443 0.000 1.285 29 A HN 0.405 nan 8.150 nan 0.000 0.403 30 K N 2.163 122.608 120.400 0.076 0.000 2.095 30 K HA 0.212 4.532 4.320 0.000 0.000 0.258 30 K C -0.657 176.022 176.600 0.131 0.000 1.120 30 K CA 0.417 56.782 56.287 0.130 0.000 1.026 30 K CB -0.380 32.263 32.500 0.239 0.000 1.256 30 K HN 0.544 nan 8.250 nan 0.000 0.360 31 I N 3.903 124.497 120.570 0.040 0.000 2.587 31 I HA -0.104 4.066 4.170 0.000 0.000 0.284 31 I C 1.438 177.549 176.117 -0.010 0.000 1.134 31 I CA 0.245 61.556 61.300 0.018 0.000 1.410 31 I CB 0.395 38.368 38.000 -0.045 0.000 1.392 31 I HN 0.573 nan 8.210 nan 0.000 0.545 32 I N 5.836 126.374 120.570 -0.052 0.000 2.512 32 I HA 0.084 4.254 4.170 0.000 0.000 0.247 32 I C 0.365 176.485 176.117 0.005 0.000 1.094 32 I CA 0.713 61.937 61.300 -0.126 0.000 1.427 32 I CB 0.227 38.001 38.000 -0.378 0.000 1.149 32 I HN 0.420 nan 8.210 nan 0.000 0.438 33 F N 0.642 120.507 119.950 -0.142 0.000 2.613 33 F HA 0.567 5.094 4.527 0.000 0.000 0.310 33 F C -0.971 174.801 175.800 -0.046 0.000 1.085 33 F CA -0.582 57.358 58.000 -0.101 0.000 0.945 33 F CB 1.832 40.753 39.000 -0.133 0.000 1.298 33 F HN -0.170 nan 8.300 nan 0.000 0.455 34 E N 2.833 122.260 120.200 -1.287 0.000 2.352 34 E HA 0.385 4.735 4.350 0.000 0.000 0.280 34 E C -2.076 173.850 176.600 -1.124 0.000 0.930 34 E CA -0.655 55.245 56.400 -0.833 0.000 0.765 34 E CB 2.214 31.685 29.700 -0.382 0.000 1.219 34 E HN 0.738 nan 8.360 nan 0.000 0.434 35 D N 1.057 121.185 120.400 -0.454 0.000 2.867 35 D HA 0.119 4.759 4.640 0.000 0.000 0.308 35 D C 0.477 176.757 176.300 -0.034 0.000 1.202 35 D CA -0.379 53.528 54.000 -0.156 0.000 1.035 35 D CB -0.075 40.830 40.800 0.175 0.000 1.427 35 D HN 0.401 nan 8.370 nan 0.000 0.570 36 D N -0.912 119.501 120.400 0.022 0.000 2.312 36 D HA -0.135 4.505 4.640 0.000 0.000 0.211 36 D C 1.103 177.433 176.300 0.050 0.000 0.964 36 D CA 0.732 54.743 54.000 0.019 0.000 0.877 36 D CB -0.052 40.755 40.800 0.012 0.000 0.924 36 D HN 0.575 nan 8.370 nan 0.000 0.515 37 R N -0.107 120.452 120.500 0.097 0.000 2.509 37 R HA 0.327 4.668 4.340 0.000 0.000 0.297 37 R C 0.343 176.754 176.300 0.185 0.000 0.951 37 R CA -0.145 56.029 56.100 0.124 0.000 1.103 37 R CB -0.332 30.028 30.300 0.099 0.000 1.283 37 R HN 0.318 nan 8.270 nan 0.000 0.534 38 C N -1.494 117.921 119.300 0.193 0.000 3.314 38 C HA 0.786 5.246 4.460 0.000 0.000 0.344 38 C C -1.409 173.666 174.990 0.142 0.000 1.461 38 C CA -1.164 57.973 59.018 0.199 0.000 1.249 38 C CB 1.691 29.580 27.740 0.248 0.000 1.632 38 C HN 0.327 nan 8.230 nan 0.000 0.452 39 L N 1.222 122.541 121.223 0.160 0.000 2.543 39 L HA 0.683 5.023 4.340 0.000 0.000 0.265 39 L C -0.541 176.458 176.870 0.214 0.000 0.945 39 L CA -0.160 54.770 54.840 0.149 0.000 0.869 39 L CB 1.795 43.917 42.059 0.105 0.000 1.294 39 L HN 1.307 nan 8.230 nan 0.000 0.405 40 A N 4.268 127.209 122.820 0.201 0.000 2.317 40 A HA 0.895 5.215 4.320 0.000 0.000 0.327 40 A C -1.165 176.482 177.584 0.106 0.000 1.178 40 A CA -0.348 51.738 52.037 0.081 0.000 0.817 40 A CB 0.895 19.920 19.000 0.041 0.000 1.189 40 A HN 0.595 nan 8.150 nan 0.000 0.489 41 F N -0.449 119.426 119.950 -0.125 0.000 2.668 41 F HA 0.538 5.065 4.527 -0.000 0.000 0.309 41 F C -0.465 175.264 175.800 -0.119 0.000 1.117 41 F CA -1.132 56.762 58.000 -0.176 0.000 0.951 41 F CB 0.824 39.723 39.000 -0.167 0.000 1.323 41 F HN 0.544 nan 8.300 nan 0.000 0.451 42 H N 1.249 120.401 119.070 0.138 0.000 2.732 42 H HA 0.103 4.659 4.556 -0.000 0.000 0.351 42 H C -0.601 174.737 175.328 0.017 0.000 1.090 42 H CA 0.210 56.306 56.048 0.079 0.000 1.431 42 H CB 1.157 30.969 29.762 0.083 0.000 1.447 42 H HN 0.654 nan 8.280 nan 0.000 0.582 43 D N 2.382 122.786 120.400 0.008 0.000 2.425 43 D HA -0.075 4.565 4.640 0.000 0.000 0.247 43 D C 1.341 177.649 176.300 0.014 0.000 1.147 43 D CA -0.056 53.865 54.000 -0.131 0.000 0.879 43 D CB 0.865 41.303 40.800 -0.603 0.000 1.179 43 D HN 0.544 nan 8.370 nan 0.000 0.456 44 I N 2.662 123.277 120.570 0.075 0.000 2.657 44 I HA -0.186 3.984 4.170 0.000 0.000 0.261 44 I C 0.661 176.815 176.117 0.063 0.000 1.212 44 I CA 0.972 62.321 61.300 0.082 0.000 1.453 44 I CB 0.231 38.291 38.000 0.100 0.000 1.092 44 I HN 0.105 nan 8.210 nan 0.000 0.452 45 S N 1.901 117.633 115.700 0.054 0.000 2.293 45 S HA 0.395 4.865 4.470 0.000 0.000 0.154 45 S C -2.519 172.144 174.600 0.105 0.000 1.602 45 S CA -1.338 56.908 58.200 0.076 0.000 1.260 45 S CB 0.440 63.694 63.200 0.090 0.000 1.270 45 S HN 0.075 nan 8.310 nan 0.000 0.416 46 P HA 0.258 nan 4.420 nan 0.000 0.271 46 P C -0.364 177.111 177.300 0.292 0.000 1.216 46 P CA -0.157 63.109 63.100 0.276 0.000 0.776 46 P CB 0.828 32.641 31.700 0.189 0.000 0.881 47 Q N 0.213 120.233 119.800 0.368 0.000 2.179 47 Q HA 0.499 4.839 4.340 0.000 0.000 0.213 47 Q C 0.161 176.179 176.000 0.030 0.000 0.833 47 Q CA -0.150 55.722 55.803 0.115 0.000 0.990 47 Q CB 0.883 29.636 28.738 0.026 0.000 1.132 47 Q HN 0.627 nan 8.270 nan 0.000 0.493 48 A N -0.221 122.642 122.820 0.070 0.000 2.608 48 A HA 0.559 4.879 4.320 0.000 0.000 0.292 48 A C -2.363 175.277 177.584 0.095 0.000 1.066 48 A CA -0.968 51.095 52.037 0.044 0.000 0.676 48 A CB 0.675 19.665 19.000 -0.016 0.000 1.277 48 A HN -0.168 nan 8.150 nan 0.000 0.413 49 P HA -0.071 nan 4.420 nan 0.000 0.216 49 P C 0.424 177.782 177.300 0.096 0.000 1.154 49 P CA 1.820 64.961 63.100 0.068 0.000 0.865 49 P CB 0.157 31.889 31.700 0.052 0.000 0.789 50 T N -0.649 113.983 114.554 0.131 0.000 2.786 50 T HA 0.341 4.691 4.350 0.000 0.000 0.283 50 T C -0.816 174.049 174.700 0.275 0.000 0.992 50 T CA -0.430 61.798 62.100 0.213 0.000 0.954 50 T CB 0.606 69.598 68.868 0.206 0.000 0.934 50 T HN 0.108 nan 8.240 nan 0.000 0.440 51 H N 3.499 122.696 119.070 0.212 0.000 3.240 51 H HA 0.488 5.044 4.556 -0.000 0.000 0.326 51 H C -1.478 173.980 175.328 0.217 0.000 1.015 51 H CA -1.116 55.007 56.048 0.124 0.000 1.504 51 H CB 0.632 30.454 29.762 0.099 0.000 1.754 51 H HN 0.633 nan 8.280 nan 0.000 0.505 52 F N 3.468 123.535 119.950 0.196 0.000 2.640 52 F HA 0.696 5.223 4.527 0.000 0.000 0.324 52 F C -2.007 173.661 175.800 -0.219 0.000 1.077 52 F CA -1.251 56.684 58.000 -0.108 0.000 0.965 52 F CB 1.310 40.173 39.000 -0.229 0.000 1.351 52 F HN 0.185 nan 8.300 nan 0.000 0.487 53 L N 2.113 123.154 121.223 -0.304 0.000 2.342 53 L HA 0.777 5.117 4.340 0.000 0.000 0.271 53 L C -1.118 175.552 176.870 -0.334 0.000 1.008 53 L CA -1.418 53.109 54.840 -0.521 0.000 0.818 53 L CB 2.074 43.504 42.059 -1.048 0.000 1.296 53 L HN 0.548 nan 8.230 nan 0.000 0.427 54 V N 3.661 123.470 119.914 -0.175 0.000 2.376 54 V HA 0.481 4.601 4.120 0.000 0.000 0.287 54 V C -0.135 175.963 176.094 0.006 0.000 1.015 54 V CA -0.450 61.830 62.300 -0.034 0.000 0.834 54 V CB 1.632 33.486 31.823 0.053 0.000 1.001 54 V HN 0.624 nan 8.190 nan 0.000 0.428 55 I N 3.498 124.095 120.570 0.045 0.000 2.846 55 I HA 0.869 5.039 4.170 0.000 0.000 0.307 55 I C -2.770 173.481 176.117 0.224 0.000 1.053 55 I CA -2.603 58.799 61.300 0.170 0.000 1.050 55 I CB 3.097 41.183 38.000 0.143 0.000 1.239 55 I HN 0.353 nan 8.210 nan 0.000 0.439 56 P HA 0.364 nan 4.420 nan 0.000 0.287 56 P C -0.823 176.693 177.300 0.360 0.000 1.279 56 P CA -0.634 62.633 63.100 0.279 0.000 0.867 56 P CB 2.179 34.016 31.700 0.229 0.000 1.127 57 K N 0.005 120.555 120.400 0.251 0.000 2.305 57 K HA 0.016 4.336 4.320 0.000 0.000 0.199 57 K C 1.131 177.875 176.600 0.240 0.000 1.047 57 K CA 0.584 57.011 56.287 0.235 0.000 0.976 57 K CB 0.104 32.687 32.500 0.138 0.000 0.765 57 K HN 0.348 nan 8.250 nan 0.000 0.474 58 K N 1.873 122.384 120.400 0.184 0.000 2.379 58 K HA -0.047 4.273 4.320 0.000 0.000 0.284 58 K C -0.693 175.964 176.600 0.094 0.000 1.044 58 K CA -0.060 56.304 56.287 0.128 0.000 0.974 58 K CB 0.410 32.959 32.500 0.081 0.000 0.962 58 K HN 0.145 nan 8.250 nan 0.000 0.474 59 H N 6.735 125.783 119.070 -0.037 0.000 3.330 59 H HA 0.086 4.642 4.556 0.000 0.000 0.260 59 H C -0.611 174.606 175.328 -0.184 0.000 1.439 59 H CA -0.277 55.653 56.048 -0.196 0.000 1.540 59 H CB -0.150 29.583 29.762 -0.048 0.000 1.698 59 H HN 0.440 nan 8.280 nan 0.000 0.516 60 I N 4.597 124.952 120.570 -0.358 0.000 2.312 60 I HA -0.049 4.121 4.170 0.000 0.000 0.290 60 I C 1.629 177.547 176.117 -0.332 0.000 1.008 60 I CA -0.337 60.794 61.300 -0.282 0.000 1.226 60 I CB 1.743 39.674 38.000 -0.115 0.000 1.371 60 I HN 0.558 nan 8.210 nan 0.000 0.468 61 S N 5.128 120.627 115.700 -0.335 0.000 2.383 61 S HA -0.087 4.383 4.470 0.000 0.000 0.227 61 S C 0.587 175.180 174.600 -0.011 0.000 1.026 61 S CA 0.517 58.637 58.200 -0.133 0.000 0.981 61 S CB -0.041 63.128 63.200 -0.051 0.000 0.818 61 S HN 0.769 nan 8.310 nan 0.000 0.472 62 Q N -1.202 118.580 119.800 -0.030 0.000 2.391 62 Q HA 0.484 4.824 4.340 0.000 0.000 0.279 62 Q C 0.083 176.061 176.000 -0.037 0.000 1.028 62 Q CA -0.734 55.038 55.803 -0.051 0.000 0.836 62 Q CB 1.077 29.822 28.738 0.012 0.000 1.414 62 Q HN 0.095 nan 8.270 nan 0.000 0.397 63 I N 2.314 122.857 120.570 -0.044 0.000 2.315 63 I HA -0.314 3.856 4.170 0.000 0.000 0.251 63 I C 2.076 178.185 176.117 -0.013 0.000 1.125 63 I CA 2.536 63.820 61.300 -0.026 0.000 1.392 63 I CB 0.079 38.062 38.000 -0.028 0.000 1.065 63 I HN 0.832 nan 8.210 nan 0.000 0.424 64 S N -1.526 114.170 115.700 -0.007 0.000 2.515 64 S HA -0.016 4.454 4.470 0.000 0.000 0.231 64 S C 1.646 176.246 174.600 0.001 0.000 0.987 64 S CA 0.882 59.083 58.200 0.001 0.000 0.936 64 S CB -0.397 62.809 63.200 0.011 0.000 0.766 64 S HN 0.255 nan 8.310 nan 0.000 0.528 65 V N 1.106 121.018 119.914 -0.004 0.000 3.660 65 V HA 0.428 4.548 4.120 0.000 0.000 0.276 65 V C 1.342 177.425 176.094 -0.018 0.000 1.317 65 V CA 0.270 62.564 62.300 -0.011 0.000 1.097 65 V CB -0.543 31.272 31.823 -0.014 0.000 0.863 65 V HN 0.670 nan 8.190 nan 0.000 0.438 66 A N 0.753 123.563 122.820 -0.015 0.000 2.445 66 A HA 0.379 4.699 4.320 0.000 0.000 0.242 66 A C 0.174 177.756 177.584 -0.004 0.000 1.075 66 A CA -0.060 51.970 52.037 -0.011 0.000 0.777 66 A CB 0.118 19.116 19.000 -0.003 0.000 1.013 66 A HN 0.556 nan 8.150 nan 0.000 0.493 67 E N 0.509 120.708 120.200 -0.001 0.000 2.250 67 E HA 0.236 4.586 4.350 0.000 0.000 0.265 67 E C -0.002 176.602 176.600 0.007 0.000 1.033 67 E CA -0.757 55.644 56.400 0.002 0.000 0.888 67 E CB 0.817 30.518 29.700 0.002 0.000 1.151 67 E HN 0.594 nan 8.360 nan 0.000 0.412 68 D N 0.771 121.175 120.400 0.007 0.000 2.263 68 D HA -0.130 4.510 4.640 0.000 0.000 0.208 68 D C 0.128 176.435 176.300 0.011 0.000 0.971 68 D CA 1.015 55.020 54.000 0.009 0.000 0.867 68 D CB 0.088 40.892 40.800 0.008 0.000 0.929 68 D HN 0.364 nan 8.370 nan 0.000 0.492 69 D N 0.025 120.431 120.400 0.011 0.000 2.336 69 D HA -0.024 4.616 4.640 0.000 0.000 0.229 69 D C 0.610 176.920 176.300 0.016 0.000 1.061 69 D CA 0.311 54.318 54.000 0.012 0.000 0.875 69 D CB 0.142 40.947 40.800 0.010 0.000 0.904 69 D HN 0.156 nan 8.370 nan 0.000 0.525 70 D N -0.112 120.299 120.400 0.018 0.000 2.433 70 D HA -0.053 4.587 4.640 0.000 0.000 0.211 70 D C 1.733 178.053 176.300 0.034 0.000 1.114 70 D CA -0.035 53.981 54.000 0.026 0.000 0.837 70 D CB 0.544 41.357 40.800 0.023 0.000 0.984 70 D HN 0.270 nan 8.370 nan 0.000 0.505 71 E N 1.376 121.593 120.200 0.028 0.000 2.070 71 E HA -0.214 4.136 4.350 0.000 0.000 0.197 71 E C 1.664 178.289 176.600 0.042 0.000 1.004 71 E CA 1.689 58.107 56.400 0.031 0.000 0.805 71 E CB 0.277 29.991 29.700 0.023 0.000 0.744 71 E HN 0.201 nan 8.360 nan 0.000 0.451 72 S N 0.488 116.212 115.700 0.040 0.000 2.387 72 S HA -0.136 4.334 4.470 0.000 0.000 0.226 72 S C 2.113 176.763 174.600 0.083 0.000 1.026 72 S CA 0.835 59.065 58.200 0.050 0.000 0.972 72 S CB -0.415 62.802 63.200 0.027 0.000 0.814 72 S HN 0.286 nan 8.310 nan 0.000 0.477 73 L N 1.590 122.860 121.223 0.077 0.000 2.046 73 L HA 0.135 4.475 4.340 0.000 0.000 0.208 73 L C 2.291 179.246 176.870 0.143 0.000 1.077 73 L CA 1.556 56.465 54.840 0.116 0.000 0.747 73 L CB -0.721 41.389 42.059 0.086 0.000 0.896 73 L HN 0.348 nan 8.230 nan 0.000 0.432 74 L N -0.984 120.296 121.223 0.095 0.000 2.056 74 L HA -0.102 4.238 4.340 0.000 0.000 0.207 74 L C 2.467 179.385 176.870 0.080 0.000 1.078 74 L CA 1.214 56.102 54.840 0.079 0.000 0.749 74 L CB -1.296 40.794 42.059 0.052 0.000 0.901 74 L HN 0.464 nan 8.230 nan 0.000 0.433 75 G N -1.550 107.300 108.800 0.084 0.000 2.422 75 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 75 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 75 G C 1.323 176.288 174.900 0.109 0.000 1.140 75 G CA 0.679 45.827 45.100 0.079 0.000 0.775 75 G HN 0.358 nan 8.290 nan 0.000 0.545 76 H N 0.849 119.942 119.070 0.038 0.000 2.293 76 H HA 0.049 4.605 4.556 -0.000 0.000 0.300 76 H C 2.593 177.949 175.328 0.046 0.000 1.082 76 H CA 1.426 57.499 56.048 0.042 0.000 1.308 76 H CB -0.437 29.359 29.762 0.057 0.000 1.375 76 H HN 0.225 nan 8.280 nan 0.000 0.495 77 L N -0.575 120.659 121.223 0.019 0.000 2.103 77 L HA -0.300 4.040 4.340 0.000 0.000 0.215 77 L C 2.585 179.431 176.870 -0.039 0.000 1.080 77 L CA 1.895 56.724 54.840 -0.017 0.000 0.764 77 L CB -0.496 41.597 42.059 0.057 0.000 0.890 77 L HN 0.415 nan 8.230 nan 0.000 0.435 78 M N -1.468 118.125 119.600 -0.013 0.000 2.236 78 M HA -0.121 4.359 4.480 0.000 0.000 0.266 78 M C 2.225 178.512 176.300 -0.021 0.000 1.070 78 M CA 1.039 56.342 55.300 0.004 0.000 1.137 78 M CB -0.134 32.481 32.600 0.026 0.000 1.378 78 M HN 0.117 nan 8.290 nan 0.000 0.426 79 I N 0.198 120.735 120.570 -0.055 0.000 2.127 79 I HA -0.205 3.965 4.170 0.000 0.000 0.241 79 I C 2.472 178.494 176.117 -0.157 0.000 1.075 79 I CA 1.407 62.664 61.300 -0.072 0.000 1.334 79 I CB -1.221 36.760 38.000 -0.032 0.000 1.040 79 I HN 0.077 nan 8.210 nan 0.000 0.405 80 V N 1.246 120.982 119.914 -0.296 0.000 2.392 80 V HA -0.231 3.889 4.120 0.000 0.000 0.249 80 V C 2.642 178.616 176.094 -0.199 0.000 1.059 80 V CA 1.967 64.041 62.300 -0.376 0.000 1.051 80 V CB -1.462 30.102 31.823 -0.433 0.000 0.658 80 V HN 0.545 nan 8.190 nan 0.000 0.455 81 G N 1.185 109.950 108.800 -0.058 0.000 2.418 81 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 81 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 81 G C 1.483 176.431 174.900 0.078 0.000 1.158 81 G CA 1.223 46.375 45.100 0.087 0.000 0.771 81 G HN 0.678 nan 8.290 nan 0.000 0.545 82 K N 0.509 120.934 120.400 0.041 0.000 2.296 82 K HA 0.209 4.529 4.320 0.000 0.000 0.200 82 K C 2.058 178.639 176.600 -0.033 0.000 1.048 82 K CA 1.267 57.596 56.287 0.070 0.000 0.966 82 K CB -0.088 32.503 32.500 0.151 0.000 0.754 82 K HN 0.298 nan 8.250 nan 0.000 0.466 83 K N 0.529 120.868 120.400 -0.102 0.000 2.007 83 K HA -0.016 4.304 4.320 0.000 0.000 0.206 83 K C 1.724 178.196 176.600 -0.212 0.000 1.047 83 K CA 1.529 57.718 56.287 -0.164 0.000 0.937 83 K CB -0.329 32.018 32.500 -0.256 0.000 0.718 83 K HN 0.260 nan 8.250 nan 0.000 0.438 84 C N 0.487 119.614 119.300 -0.288 0.000 2.422 84 C HA -0.028 4.432 4.460 0.000 0.000 0.279 84 C C 2.735 177.505 174.990 -0.367 0.000 1.305 84 C CA 0.763 59.534 59.018 -0.412 0.000 1.757 84 C CB -0.875 26.471 27.740 -0.656 0.000 1.962 84 C HN 0.616 nan 8.230 nan 0.000 0.499 85 A N 0.428 123.134 122.820 -0.191 0.000 1.898 85 A HA 0.115 4.435 4.320 0.000 0.000 0.216 85 A C 2.368 179.849 177.584 -0.171 0.000 1.181 85 A CA 1.864 53.786 52.037 -0.191 0.000 0.620 85 A CB -0.801 17.798 19.000 -0.668 0.000 0.819 85 A HN 0.543 nan 8.150 nan 0.000 0.442 86 A N 0.210 122.952 122.820 -0.130 0.000 1.902 86 A HA -0.166 4.154 4.320 0.000 0.000 0.217 86 A C 1.522 179.065 177.584 -0.068 0.000 1.181 86 A CA 1.803 53.801 52.037 -0.064 0.000 0.623 86 A CB -0.585 18.391 19.000 -0.040 0.000 0.818 86 A HN 0.411 nan 8.150 nan 0.000 0.443 87 D N -0.539 119.798 120.400 -0.104 0.000 2.378 87 D HA 0.048 4.688 4.640 0.000 0.000 0.227 87 D C 0.832 177.082 176.300 -0.083 0.000 1.012 87 D CA 0.585 54.529 54.000 -0.094 0.000 0.905 87 D CB -0.005 40.723 40.800 -0.120 0.000 0.895 87 D HN 0.444 nan 8.370 nan 0.000 0.532 88 L N -0.988 120.188 121.223 -0.080 0.000 3.014 88 L HA 0.277 4.617 4.340 0.000 0.000 0.263 88 L C 1.176 178.047 176.870 0.001 0.000 1.207 88 L CA -0.251 54.569 54.840 -0.033 0.000 1.017 88 L CB 0.434 42.476 42.059 -0.028 0.000 1.360 88 L HN -0.002 nan 8.230 nan 0.000 0.560 89 G N 1.052 109.848 108.800 -0.007 0.000 2.203 89 G HA2 -0.299 3.661 3.960 0.000 0.000 0.263 89 G HA3 -0.299 3.661 3.960 0.000 0.000 0.263 89 G C 0.281 175.196 174.900 0.025 0.000 1.012 89 G CA 0.036 45.142 45.100 0.010 0.000 0.749 89 G HN 0.319 nan 8.290 nan 0.000 0.512 90 L N 1.465 122.701 121.223 0.022 0.000 2.422 90 L HA 0.200 4.540 4.340 0.000 0.000 0.256 90 L C 1.673 178.603 176.870 0.101 0.000 1.202 90 L CA -0.065 54.809 54.840 0.058 0.000 1.119 90 L CB -0.010 42.066 42.059 0.029 0.000 1.383 90 L HN 0.455 nan 8.230 nan 0.000 0.411 91 N N 0.865 119.613 118.700 0.080 0.000 2.424 91 N HA -0.095 4.645 4.740 0.000 0.000 0.178 91 N C 1.082 176.639 175.510 0.079 0.000 1.060 91 N CA 0.406 53.504 53.050 0.079 0.000 0.901 91 N CB 0.308 38.822 38.487 0.044 0.000 0.979 91 N HN 0.298 nan 8.380 nan 0.000 0.451 92 K N 0.417 120.863 120.400 0.077 0.000 2.444 92 K HA 0.198 4.518 4.320 0.000 0.000 0.193 92 K C 0.385 177.012 176.600 0.045 0.000 1.024 92 K CA 0.455 56.771 56.287 0.049 0.000 1.077 92 K CB 0.343 32.863 32.500 0.033 0.000 0.833 92 K HN 0.449 nan 8.250 nan 0.000 0.517 93 G N 0.861 109.727 108.800 0.109 0.000 2.381 93 G HA2 0.003 3.963 3.960 0.000 0.000 0.672 93 G HA3 0.003 3.963 3.960 0.000 0.000 0.672 93 G C -1.542 173.467 174.900 0.180 0.000 1.324 93 G CA -0.743 44.374 45.100 0.028 0.000 0.975 93 G HN 0.139 nan 8.290 nan 0.000 0.593 94 Y N -2.897 117.384 120.300 -0.032 0.000 2.851 94 Y HA 0.852 5.402 4.550 -0.000 0.000 0.359 94 Y C -0.835 175.035 175.900 -0.050 0.000 1.231 94 Y CA -1.086 56.991 58.100 -0.038 0.000 1.106 94 Y CB 0.878 39.328 38.460 -0.018 0.000 1.409 94 Y HN 0.912 nan 8.280 nan 0.000 0.454 95 R N 1.893 122.455 120.500 0.103 0.000 2.621 95 R HA 0.779 5.120 4.340 0.000 0.000 0.292 95 R C -1.731 174.610 176.300 0.068 0.000 0.969 95 R CA -0.881 55.230 56.100 0.018 0.000 0.887 95 R CB 1.738 32.039 30.300 0.002 0.000 1.180 95 R HN 0.924 nan 8.270 nan 0.000 0.450 96 M N 3.752 123.381 119.600 0.048 0.000 2.364 96 M HA 0.456 4.936 4.480 0.000 0.000 0.334 96 M C -1.225 175.097 176.300 0.036 0.000 1.107 96 M CA -0.959 54.370 55.300 0.048 0.000 0.988 96 M CB 2.276 34.914 32.600 0.064 0.000 1.673 96 M HN 0.282 nan 8.290 nan 0.000 0.441 97 V N 3.491 123.436 119.914 0.053 0.000 2.733 97 V HA 0.581 4.701 4.120 0.000 0.000 0.306 97 V C -0.890 175.256 176.094 0.086 0.000 1.084 97 V CA -0.811 61.517 62.300 0.046 0.000 0.905 97 V CB 2.379 34.194 31.823 -0.014 0.000 1.010 97 V HN 0.618 nan 8.190 nan 0.000 0.424 98 V N 3.869 123.802 119.914 0.031 0.000 2.540 98 V HA 0.594 4.714 4.120 0.000 0.000 0.302 98 V C -0.575 175.500 176.094 -0.031 0.000 1.035 98 V CA -0.770 61.529 62.300 -0.002 0.000 0.873 98 V CB 2.171 33.981 31.823 -0.022 0.000 0.992 98 V HN 0.871 nan 8.190 nan 0.000 0.428 99 N N 2.803 121.463 118.700 -0.067 0.000 2.361 99 N HA 0.534 5.274 4.740 0.000 0.000 0.302 99 N C -0.757 174.690 175.510 -0.106 0.000 1.074 99 N CA -0.599 52.403 53.050 -0.079 0.000 0.850 99 N CB 2.406 40.846 38.487 -0.078 0.000 1.228 99 N HN 0.817 nan 8.380 nan 0.000 0.491 100 E N 0.868 121.026 120.200 -0.070 0.000 2.165 100 E HA 0.574 4.924 4.350 0.000 0.000 0.266 100 E C 0.596 177.187 176.600 -0.015 0.000 0.889 100 E CA -0.505 55.861 56.400 -0.057 0.000 0.756 100 E CB 0.643 30.328 29.700 -0.025 0.000 1.131 100 E HN 0.730 nan 8.360 nan 0.000 0.411 101 G N 3.513 112.320 108.800 0.012 0.000 2.578 101 G HA2 -0.391 3.569 3.960 0.000 0.000 0.275 101 G HA3 -0.391 3.569 3.960 0.000 0.000 0.275 101 G C 1.064 176.049 174.900 0.142 0.000 1.271 101 G CA 0.849 46.049 45.100 0.166 0.000 0.941 101 G HN 1.199 nan 8.290 nan 0.000 0.564 102 S N -0.717 115.062 115.700 0.132 0.000 2.338 102 S HA -0.101 4.369 4.470 0.000 0.000 0.218 102 S C 1.777 176.403 174.600 0.043 0.000 1.032 102 S CA 2.228 60.481 58.200 0.087 0.000 0.999 102 S CB -0.427 62.809 63.200 0.061 0.000 0.905 102 S HN 0.647 nan 8.310 nan 0.000 0.439 103 D N 1.990 122.406 120.400 0.027 0.000 2.149 103 D HA 0.013 4.653 4.640 0.000 0.000 0.198 103 D C 2.094 178.391 176.300 -0.006 0.000 0.990 103 D CA 1.445 55.448 54.000 0.005 0.000 0.839 103 D CB -0.999 39.800 40.800 -0.001 0.000 0.948 103 D HN 0.588 nan 8.370 nan 0.000 0.460 104 G N -0.920 107.877 108.800 -0.003 0.000 2.534 104 G HA2 0.099 4.059 3.960 0.000 0.000 0.217 104 G HA3 0.099 4.059 3.960 0.000 0.000 0.217 104 G C 1.193 176.076 174.900 -0.027 0.000 1.128 104 G CA 0.810 45.896 45.100 -0.023 0.000 0.784 104 G HN 0.519 nan 8.290 nan 0.000 0.542 105 G N -1.031 107.767 108.800 -0.003 0.000 2.132 105 G HA2 -0.267 3.693 3.960 0.000 0.000 0.234 105 G HA3 -0.267 3.693 3.960 0.000 0.000 0.234 105 G C 0.189 175.096 174.900 0.012 0.000 0.989 105 G CA 0.277 45.380 45.100 0.004 0.000 0.676 105 G HN 0.634 nan 8.290 nan 0.000 0.522 106 Q N 0.186 119.981 119.800 -0.009 0.000 2.263 106 Q HA 0.361 4.701 4.340 0.000 0.000 0.289 106 Q C 1.426 177.441 176.000 0.024 0.000 1.061 106 Q CA 0.728 56.493 55.803 -0.063 0.000 0.927 106 Q CB 0.348 28.915 28.738 -0.286 0.000 1.154 106 Q HN 0.424 nan 8.270 nan 0.000 0.378 107 S N 1.823 117.573 115.700 0.084 0.000 2.475 107 S HA 0.098 4.568 4.470 0.000 0.000 0.224 107 S C 0.239 174.881 174.600 0.071 0.000 1.042 107 S CA -0.168 58.094 58.200 0.103 0.000 0.935 107 S CB 0.705 63.975 63.200 0.117 0.000 0.801 107 S HN 0.410 nan 8.310 nan 0.000 0.509 108 V N 1.846 121.763 119.914 0.004 0.000 2.531 108 V HA 0.355 4.475 4.120 0.000 0.000 0.301 108 V C -1.336 174.721 176.094 -0.062 0.000 1.034 108 V CA -0.807 61.433 62.300 -0.100 0.000 0.865 108 V CB 1.140 32.554 31.823 -0.681 0.000 0.995 108 V HN 0.311 nan 8.190 nan 0.000 0.424 109 Y N 4.127 124.467 120.300 0.066 0.000 2.724 109 Y HA 0.408 4.958 4.550 0.000 0.000 0.354 109 Y C 0.414 176.453 175.900 0.232 0.000 1.270 109 Y CA 0.182 58.355 58.100 0.121 0.000 1.902 109 Y CB -0.391 38.116 38.460 0.078 0.000 1.981 109 Y HN 0.756 nan 8.280 nan 0.000 0.428 110 H N -0.723 118.449 119.070 0.169 0.000 3.179 110 H HA 0.346 4.902 4.556 0.000 0.000 0.331 110 H C -1.342 174.175 175.328 0.316 0.000 1.013 110 H CA -0.820 55.407 56.048 0.298 0.000 1.430 110 H CB 0.896 30.881 29.762 0.371 0.000 1.895 110 H HN 0.196 nan 8.280 nan 0.000 0.468 111 V N 6.352 126.411 119.914 0.241 0.000 2.999 111 V HA 0.233 4.353 4.120 0.000 0.000 0.307 111 V C -0.542 175.778 176.094 0.377 0.000 1.084 111 V CA 0.848 63.251 62.300 0.171 0.000 1.155 111 V CB 0.413 32.259 31.823 0.037 0.000 0.975 111 V HN 0.982 nan 8.190 nan 0.000 0.490 112 H N 4.120 123.275 119.070 0.142 0.000 3.024 112 H HA 0.414 4.970 4.556 -0.000 0.000 0.324 112 H C -1.797 173.534 175.328 0.004 0.000 1.347 112 H CA -1.136 54.968 56.048 0.092 0.000 1.182 112 H CB 1.360 31.195 29.762 0.122 0.000 1.889 112 H HN 0.664 nan 8.280 nan 0.000 0.528 113 L N 2.170 123.407 121.223 0.024 0.000 2.307 113 L HA 0.375 4.715 4.340 0.000 0.000 0.284 113 L C -0.561 176.236 176.870 -0.122 0.000 1.023 113 L CA -0.274 54.550 54.840 -0.026 0.000 0.810 113 L CB 1.036 43.091 42.059 -0.008 0.000 1.231 113 L HN 0.633 nan 8.230 nan 0.000 0.423 114 H N 4.260 123.319 119.070 -0.019 0.000 2.458 114 H HA 0.581 5.137 4.556 -0.000 0.000 0.330 114 H C -1.103 174.112 175.328 -0.189 0.000 1.111 114 H CA -0.562 55.471 56.048 -0.025 0.000 1.245 114 H CB 2.020 31.827 29.762 0.075 0.000 1.456 114 H HN 0.366 nan 8.280 nan 0.000 0.488 115 V N 5.581 125.303 119.914 -0.321 0.000 2.525 115 V HA 0.253 4.373 4.120 0.000 0.000 0.299 115 V C -0.633 175.240 176.094 -0.369 0.000 1.034 115 V CA -0.684 61.318 62.300 -0.497 0.000 0.863 115 V CB 1.678 32.800 31.823 -1.168 0.000 0.999 115 V HN 0.430 nan 8.190 nan 0.000 0.423 116 L N 4.395 125.516 121.223 -0.169 0.000 2.385 116 L HA 1.023 5.363 4.340 0.000 0.000 0.273 116 L C 0.484 177.357 176.870 0.005 0.000 0.990 116 L CA 0.064 54.825 54.840 -0.132 0.000 0.821 116 L CB 1.985 43.889 42.059 -0.259 0.000 1.279 116 L HN 0.770 nan 8.230 nan 0.000 0.412 117 G N -0.512 108.314 108.800 0.044 0.000 2.749 117 G HA2 0.560 4.520 3.960 0.000 0.000 0.300 117 G HA3 0.560 4.520 3.960 0.000 0.000 0.300 117 G C 0.140 175.079 174.900 0.064 0.000 1.352 117 G CA -0.166 44.986 45.100 0.086 0.000 0.789 117 G HN 0.970 nan 8.290 nan 0.000 0.509 118 G N -1.099 107.739 108.800 0.062 0.000 2.141 118 G HA2 0.118 4.078 3.960 0.000 0.000 0.242 118 G HA3 0.118 4.078 3.960 0.000 0.000 0.242 118 G C 0.239 175.156 174.900 0.027 0.000 0.982 118 G CA 1.311 46.439 45.100 0.048 0.000 0.662 118 G HN 1.676 nan 8.290 nan 0.000 0.527 119 R N -2.573 117.932 120.500 0.008 0.000 2.780 119 R HA 0.611 4.951 4.340 0.000 0.000 0.280 119 R C -1.038 175.225 176.300 -0.061 0.000 1.016 119 R CA -1.165 54.926 56.100 -0.014 0.000 0.854 119 R CB 0.234 30.529 30.300 -0.007 0.000 1.293 119 R HN -0.002 nan 8.270 nan 0.000 0.483 120 Q N 1.158 120.897 119.800 -0.102 0.000 2.297 120 Q HA 0.240 4.580 4.340 0.000 0.000 0.267 120 Q C -0.433 175.306 176.000 -0.435 0.000 1.006 120 Q CA 0.139 55.822 55.803 -0.199 0.000 0.896 120 Q CB 0.950 29.597 28.738 -0.152 0.000 1.186 120 Q HN 0.402 nan 8.270 nan 0.000 0.392 121 M N 2.479 121.887 119.600 -0.320 0.000 2.314 121 M HA 0.282 4.762 4.480 0.000 0.000 0.342 121 M C -0.144 175.962 176.300 -0.324 0.000 1.171 121 M CA -0.355 54.771 55.300 -0.289 0.000 1.098 121 M CB 0.480 33.023 32.600 -0.096 0.000 1.559 121 M HN 0.499 nan 8.290 nan 0.000 0.459 122 H N -0.274 118.858 119.070 0.104 0.000 2.651 122 H HA 0.495 5.051 4.556 0.000 0.000 0.353 122 H C -1.229 174.276 175.328 0.294 0.000 1.178 122 H CA -0.580 55.557 56.048 0.150 0.000 1.224 122 H CB 1.998 31.811 29.762 0.084 0.000 1.702 122 H HN 0.649 nan 8.280 nan 0.000 0.550 123 W N 3.286 124.656 121.300 0.116 0.000 2.656 123 W HA 0.279 4.939 4.660 0.000 0.000 0.327 123 W C -2.122 174.418 176.519 0.035 0.000 1.041 123 W CA -1.913 55.459 57.345 0.045 0.000 1.229 123 W CB 1.599 31.072 29.460 0.022 0.000 1.397 123 W HN 0.591 nan 8.180 nan 0.000 0.479 124 P HA 0.109 nan 4.420 nan 0.000 0.271 124 P C -2.331 174.708 177.300 -0.436 0.000 1.233 124 P CA -0.667 62.006 63.100 -0.712 0.000 0.789 124 P CB 0.409 31.811 31.700 -0.496 0.000 0.951 125 P HA 0.154 nan 4.420 nan 0.000 0.226 125 P C 0.109 177.300 177.300 -0.181 0.000 1.758 125 P CA 0.405 63.353 63.100 -0.253 0.000 0.896 125 P CB -0.329 31.203 31.700 -0.281 0.000 1.784 126 G N 0.000 108.709 108.800 -0.152 0.000 5.446 126 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 126 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 126 G CA 0.000 45.033 45.100 -0.112 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925