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 3gxx_1_D DATA FIRST_RESID 7 DATA SEQUENCE VINHPYYFPF NGKQAEDYLR SKERGDFVIR QSSXXXXHLA ITWKLDKDLF DATA SEQUENCE QHVDIQEXEX XXXXXXGKVL VVEGQRYHDL DQIIVEYLQN KIRLLNE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 175.948 176.094 -0.244 0.000 1.182 7 V CA 0.000 62.230 62.300 -0.117 0.000 1.235 7 V CB 0.000 31.771 31.823 -0.087 0.000 1.184 8 I N 1.069 121.469 120.570 -0.283 0.000 2.236 8 I HA -0.163 4.007 4.170 0.000 0.000 0.249 8 I C 0.695 176.526 176.117 -0.477 0.000 1.102 8 I CA 1.651 62.686 61.300 -0.442 0.000 1.365 8 I CB -0.664 37.187 38.000 -0.247 0.000 1.051 8 I HN 0.669 nan 8.210 nan 0.000 0.420 9 N N 1.880 120.452 118.700 -0.213 0.000 2.476 9 N HA 0.376 5.116 4.740 0.000 0.000 0.257 9 N C -0.512 175.014 175.510 0.026 0.000 0.970 9 N CA -0.291 52.704 53.050 -0.091 0.000 0.938 9 N CB 1.193 39.639 38.487 -0.068 0.000 1.144 9 N HN 0.225 nan 8.380 nan 0.000 0.500 10 H N 1.412 120.452 119.070 -0.050 0.000 3.140 10 H HA 0.192 4.748 4.556 0.001 0.000 0.336 10 H C -2.359 172.939 175.328 -0.049 0.000 1.142 10 H CA -0.901 55.141 56.048 -0.009 0.000 1.308 10 H CB 2.445 32.233 29.762 0.043 0.000 1.970 10 H HN 0.145 nan 8.280 nan 0.000 0.521 11 P HA -0.139 nan 4.420 nan 0.000 0.217 11 P C 0.658 177.837 177.300 -0.201 0.000 1.151 11 P CA 1.461 64.404 63.100 -0.262 0.000 0.849 11 P CB 0.003 31.530 31.700 -0.288 0.000 0.787 12 Y N -3.884 116.554 120.300 0.231 0.000 2.490 12 Y HA 0.082 4.632 4.550 0.001 0.000 0.281 12 Y C 0.822 176.807 175.900 0.142 0.000 1.174 12 Y CA -0.353 57.861 58.100 0.189 0.000 1.295 12 Y CB -0.375 38.192 38.460 0.179 0.000 1.062 12 Y HN -0.063 nan 8.280 nan 0.000 0.522 13 Y N 0.643 120.952 120.300 0.015 0.000 2.327 13 Y HA 0.435 4.985 4.550 -0.000 0.000 0.336 13 Y C -1.422 174.162 175.900 -0.528 0.000 1.035 13 Y CA -1.491 56.535 58.100 -0.122 0.000 1.165 13 Y CB 0.053 38.463 38.460 -0.083 0.000 1.181 13 Y HN -0.105 nan 8.280 nan 0.000 0.494 14 F N 7.479 126.644 119.950 -1.309 0.000 2.540 14 F HA 0.407 4.934 4.527 -0.000 0.000 0.317 14 F C -2.014 172.827 175.800 -1.599 0.000 1.104 14 F CA -2.480 54.605 58.000 -1.526 0.000 0.913 14 F CB 2.017 39.890 39.000 -1.878 0.000 1.170 14 F HN 0.420 nan 8.300 nan 0.000 0.450 15 P HA 0.070 nan 4.420 nan 0.000 0.237 15 P C -0.699 176.522 177.300 -0.132 0.000 1.723 15 P CA 0.234 63.087 63.100 -0.413 0.000 0.882 15 P CB -0.634 30.980 31.700 -0.144 0.000 1.810 16 F N 1.239 121.122 119.950 -0.112 0.000 2.380 16 F HA 0.316 4.843 4.527 -0.000 0.000 0.319 16 F C 1.422 177.203 175.800 -0.031 0.000 1.113 16 F CA -1.348 56.610 58.000 -0.070 0.000 1.056 16 F CB 0.035 38.971 39.000 -0.108 0.000 1.289 16 F HN 0.009 nan 8.300 nan 0.000 0.515 17 N N -0.679 118.140 118.700 0.198 0.000 2.643 17 N HA 0.400 5.140 4.740 0.000 0.000 0.305 17 N C 1.013 176.573 175.510 0.084 0.000 1.283 17 N CA -0.208 52.903 53.050 0.102 0.000 0.946 17 N CB -0.337 38.178 38.487 0.047 0.000 1.149 17 N HN 0.548 nan 8.380 nan 0.000 0.600 18 G N -0.326 108.486 108.800 0.019 0.000 2.476 18 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 18 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 18 G C 1.367 176.252 174.900 -0.026 0.000 1.164 18 G CA 1.091 46.177 45.100 -0.024 0.000 0.768 18 G HN 0.548 nan 8.290 nan 0.000 0.560 19 K N 0.167 120.519 120.400 -0.079 0.000 2.025 19 K HA 0.026 4.346 4.320 0.000 0.000 0.207 19 K C 2.841 179.338 176.600 -0.172 0.000 1.049 19 K CA 1.287 57.504 56.287 -0.117 0.000 0.933 19 K CB -0.275 32.167 32.500 -0.097 0.000 0.714 19 K HN 0.409 nan 8.250 nan 0.000 0.438 20 Q N -0.440 119.251 119.800 -0.182 0.000 2.050 20 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 20 Q C 2.120 177.825 176.000 -0.491 0.000 0.980 20 Q CA 1.545 57.128 55.803 -0.367 0.000 0.840 20 Q CB -0.286 28.199 28.738 -0.423 0.000 0.898 20 Q HN 0.369 nan 8.270 nan 0.000 0.424 21 A N 1.544 124.227 122.820 -0.228 0.000 1.903 21 A HA -0.318 4.002 4.320 0.000 0.000 0.219 21 A C 1.885 179.391 177.584 -0.131 0.000 1.191 21 A CA 2.001 54.024 52.037 -0.024 0.000 0.638 21 A CB -0.614 18.485 19.000 0.166 0.000 0.823 21 A HN 0.406 nan 8.150 nan 0.000 0.451 22 E N -0.591 119.422 120.200 -0.312 0.000 2.077 22 E HA -0.196 4.154 4.350 0.000 0.000 0.193 22 E C 1.647 177.920 176.600 -0.545 0.000 0.989 22 E CA 1.165 57.087 56.400 -0.796 0.000 0.800 22 E CB -0.246 28.882 29.700 -0.953 0.000 0.746 22 E HN 0.562 nan 8.360 nan 0.000 0.452 23 D N 0.145 120.340 120.400 -0.342 0.000 2.097 23 D HA -0.181 4.459 4.640 0.000 0.000 0.195 23 D C 1.714 177.896 176.300 -0.196 0.000 0.989 23 D CA 0.911 54.769 54.000 -0.237 0.000 0.827 23 D CB -0.475 40.190 40.800 -0.224 0.000 0.966 23 D HN 0.200 nan 8.370 nan 0.000 0.456 24 Y N 1.048 121.118 120.300 -0.384 0.000 2.193 24 Y HA -0.162 4.388 4.550 -0.000 0.000 0.285 24 Y C 1.900 177.696 175.900 -0.173 0.000 1.166 24 Y CA 1.366 59.269 58.100 -0.328 0.000 1.181 24 Y CB -0.234 37.954 38.460 -0.453 0.000 0.976 24 Y HN -0.044 nan 8.280 nan 0.000 0.520 25 L N -0.398 120.757 121.223 -0.113 0.000 2.492 25 L HA 0.004 4.344 4.340 0.000 0.000 0.223 25 L C 2.323 179.222 176.870 0.049 0.000 1.132 25 L CA 0.393 55.212 54.840 -0.034 0.000 0.850 25 L CB -0.300 41.879 42.059 0.201 0.000 0.966 25 L HN 0.084 nan 8.230 nan 0.000 0.454 26 R N 0.014 120.525 120.500 0.018 0.000 2.120 26 R HA -0.129 4.211 4.340 0.000 0.000 0.234 26 R C 2.305 178.600 176.300 -0.009 0.000 1.123 26 R CA 1.677 57.823 56.100 0.077 0.000 0.975 26 R CB -0.213 30.113 30.300 0.045 0.000 0.866 26 R HN 0.390 nan 8.270 nan 0.000 0.446 27 S N -0.219 115.422 115.700 -0.098 0.000 2.575 27 S HA 0.134 4.604 4.470 0.000 0.000 0.215 27 S C 0.499 175.034 174.600 -0.107 0.000 0.966 27 S CA -0.149 57.991 58.200 -0.101 0.000 0.911 27 S CB 0.275 63.398 63.200 -0.128 0.000 0.780 27 S HN -0.059 nan 8.310 nan 0.000 0.514 28 K N 1.733 122.065 120.400 -0.113 0.000 2.148 28 K HA 0.466 4.786 4.320 0.000 0.000 0.239 28 K C 0.127 176.728 176.600 0.002 0.000 1.018 28 K CA -0.351 55.888 56.287 -0.079 0.000 0.923 28 K CB 0.626 33.054 32.500 -0.120 0.000 1.117 28 K HN 0.369 nan 8.250 nan 0.000 0.477 29 E N 0.987 121.206 120.200 0.032 0.000 2.312 29 E HA 0.195 4.545 4.350 0.000 0.000 0.259 29 E C -0.299 176.356 176.600 0.093 0.000 1.122 29 E CA -0.670 55.762 56.400 0.053 0.000 0.922 29 E CB 0.793 30.526 29.700 0.055 0.000 1.109 29 E HN 0.169 nan 8.360 nan 0.000 0.442 30 R N 0.176 120.725 120.500 0.082 0.000 2.583 30 R HA 0.005 4.345 4.340 0.000 0.000 0.274 30 R C 0.881 177.292 176.300 0.186 0.000 0.998 30 R CA 1.302 57.468 56.100 0.110 0.000 1.081 30 R CB -0.036 30.312 30.300 0.080 0.000 0.940 30 R HN 0.919 nan 8.270 nan 0.000 0.413 31 G N 1.913 110.887 108.800 0.290 0.000 2.241 31 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 31 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 31 G C 0.109 175.280 174.900 0.452 0.000 0.998 31 G CA 0.074 45.392 45.100 0.365 0.000 0.621 31 G HN 0.630 nan 8.290 nan 0.000 0.519 32 D N 0.571 121.204 120.400 0.389 0.000 2.378 32 D HA 0.559 5.199 4.640 0.000 0.000 0.238 32 D C 0.460 177.102 176.300 0.570 0.000 1.180 32 D CA 1.091 55.340 54.000 0.415 0.000 0.895 32 D CB 0.345 41.289 40.800 0.240 0.000 1.192 32 D HN 0.627 nan 8.370 nan 0.000 0.438 33 F N -1.080 119.088 119.950 0.364 0.000 2.713 33 F HA 0.556 5.083 4.527 0.001 0.000 0.311 33 F C -1.390 174.636 175.800 0.376 0.000 1.141 33 F CA -1.154 57.048 58.000 0.337 0.000 0.939 33 F CB 0.885 40.004 39.000 0.198 0.000 1.325 33 F HN 0.129 nan 8.300 nan 0.000 0.453 34 V N 0.234 120.374 119.914 0.377 0.000 3.007 34 V HA 0.689 4.809 4.120 0.000 0.000 0.311 34 V C -1.010 175.267 176.094 0.305 0.000 1.120 34 V CA -0.980 61.492 62.300 0.286 0.000 0.980 34 V CB 1.828 33.734 31.823 0.140 0.000 1.033 34 V HN 0.853 nan 8.190 nan 0.000 0.429 35 I N 3.532 124.269 120.570 0.278 0.000 2.428 35 I HA 0.695 4.865 4.170 0.000 0.000 0.289 35 I C 0.404 176.615 176.117 0.157 0.000 1.019 35 I CA 0.105 61.532 61.300 0.213 0.000 1.351 35 I CB 1.007 39.151 38.000 0.239 0.000 1.412 35 I HN 1.072 nan 8.210 nan 0.000 0.513 36 R N 4.091 124.689 120.500 0.163 0.000 2.795 36 R HA 0.622 4.963 4.340 0.000 0.000 0.268 36 R C -1.219 175.200 176.300 0.198 0.000 1.041 36 R CA -1.066 55.097 56.100 0.104 0.000 0.927 36 R CB 1.029 31.384 30.300 0.091 0.000 1.235 36 R HN 0.447 nan 8.270 nan 0.000 0.463 37 Q N 0.424 120.334 119.800 0.184 0.000 2.312 37 Q HA 0.520 4.860 4.340 0.000 0.000 0.236 37 Q C -0.452 175.630 176.000 0.136 0.000 0.965 37 Q CA -0.584 55.324 55.803 0.176 0.000 0.894 37 Q CB 1.512 30.348 28.738 0.162 0.000 1.225 37 Q HN 0.557 nan 8.270 nan 0.000 0.478 38 S N -0.160 115.622 115.700 0.137 0.000 2.794 38 S HA 0.834 5.304 4.470 0.000 0.000 0.299 38 S C -1.568 173.098 174.600 0.110 0.000 1.179 38 S CA 0.199 58.460 58.200 0.102 0.000 0.838 38 S CB 1.606 64.866 63.200 0.100 0.000 1.206 38 S HN 0.935 nan 8.310 nan 0.000 0.523 45 L N 0.991 122.318 121.223 0.172 0.000 2.301 45 L HA 0.986 5.327 4.340 0.000 0.000 0.264 45 L C -0.277 176.670 176.870 0.128 0.000 1.016 45 L CA -1.064 53.858 54.840 0.137 0.000 0.821 45 L CB 1.962 44.075 42.059 0.091 0.000 1.346 45 L HN 0.708 nan 8.230 nan 0.000 0.429 46 A N 1.012 123.909 122.820 0.127 0.000 2.569 46 A HA 0.871 5.191 4.320 0.000 0.000 0.290 46 A C -1.265 176.384 177.584 0.109 0.000 1.136 46 A CA -0.529 51.579 52.037 0.118 0.000 0.710 46 A CB 1.586 20.671 19.000 0.142 0.000 1.303 46 A HN 0.573 nan 8.150 nan 0.000 0.413 47 I N 0.813 121.438 120.570 0.091 0.000 2.404 47 I HA 0.490 4.661 4.170 0.000 0.000 0.293 47 I C -0.465 175.764 176.117 0.186 0.000 0.992 47 I CA -0.347 60.991 61.300 0.064 0.000 1.149 47 I CB 2.297 40.175 38.000 -0.203 0.000 1.315 47 I HN 0.527 nan 8.210 nan 0.000 0.446 48 T N 5.606 120.294 114.554 0.223 0.000 2.812 48 T HA 0.538 4.888 4.350 0.000 0.000 0.282 48 T C -1.125 173.776 174.700 0.335 0.000 0.990 48 T CA -0.525 61.657 62.100 0.137 0.000 0.960 48 T CB 0.919 69.836 68.868 0.081 0.000 0.948 48 T HN 0.615 nan 8.240 nan 0.000 0.438 49 W N 1.788 123.131 121.300 0.072 0.000 3.107 49 W HA 0.619 5.279 4.660 0.000 0.000 0.331 49 W C -1.324 175.326 176.519 0.219 0.000 1.204 49 W CA -1.446 56.026 57.345 0.212 0.000 1.184 49 W CB 1.197 30.807 29.460 0.250 0.000 1.421 49 W HN 0.503 nan 8.180 nan 0.000 0.544 50 K N 2.184 122.820 120.400 0.392 0.000 2.285 50 K HA 0.306 4.626 4.320 0.000 0.000 0.286 50 K C 0.442 177.068 176.600 0.043 0.000 1.072 50 K CA -0.293 56.083 56.287 0.149 0.000 0.913 50 K CB 1.048 33.677 32.500 0.214 0.000 1.067 50 K HN 0.640 nan 8.250 nan 0.000 0.479 51 L N 2.539 123.614 121.223 -0.248 0.000 2.127 51 L HA 0.083 4.423 4.340 0.000 0.000 0.203 51 L C 0.715 177.525 176.870 -0.101 0.000 1.080 51 L CA 0.865 55.606 54.840 -0.166 0.000 0.768 51 L CB 0.125 42.001 42.059 -0.305 0.000 0.924 51 L HN 0.786 nan 8.230 nan 0.000 0.444 52 D N -2.615 117.657 120.400 -0.213 0.000 2.879 52 D HA 0.056 4.696 4.640 0.000 0.000 0.346 52 D C -1.219 174.927 176.300 -0.258 0.000 1.390 52 D CA -0.681 53.220 54.000 -0.164 0.000 0.838 52 D CB 1.023 41.749 40.800 -0.123 0.000 1.416 52 D HN -0.302 nan 8.370 nan 0.000 0.493 53 K N 1.234 121.531 120.400 -0.172 0.000 2.405 53 K HA -0.039 4.281 4.320 0.000 0.000 0.276 53 K C -0.573 175.890 176.600 -0.229 0.000 1.099 53 K CA 0.716 56.910 56.287 -0.156 0.000 1.120 53 K CB -0.217 32.232 32.500 -0.085 0.000 0.877 53 K HN 0.508 nan 8.250 nan 0.000 0.472 54 D N 2.552 122.774 120.400 -0.296 0.000 2.689 54 D HA -0.223 4.417 4.640 0.000 0.000 0.237 54 D C -1.595 174.393 176.300 -0.521 0.000 1.148 54 D CA 0.700 54.530 54.000 -0.283 0.000 0.656 54 D CB -0.658 40.126 40.800 -0.027 0.000 1.050 54 D HN 0.325 nan 8.370 nan 0.000 0.426 55 L N 1.431 122.053 121.223 -1.002 0.000 2.446 55 L HA 0.584 4.925 4.340 0.000 0.000 0.268 55 L C -1.346 174.930 176.870 -0.990 0.000 0.975 55 L CA -0.559 53.844 54.840 -0.727 0.000 0.848 55 L CB 0.947 42.768 42.059 -0.397 0.000 1.225 55 L HN -0.014 nan 8.230 nan 0.000 0.410 56 F N 2.324 122.159 119.950 -0.191 0.000 2.538 56 F HA 0.713 5.240 4.527 0.000 0.000 0.325 56 F C 0.142 175.652 175.800 -0.483 0.000 1.066 56 F CA -0.660 57.141 58.000 -0.332 0.000 0.946 56 F CB 1.741 40.598 39.000 -0.239 0.000 1.199 56 F HN 0.287 nan 8.300 nan 0.000 0.473 57 Q N 1.456 120.882 119.800 -0.624 0.000 2.375 57 Q HA 0.363 4.703 4.340 0.000 0.000 0.271 57 Q C -1.334 174.331 176.000 -0.557 0.000 1.074 57 Q CA -0.662 54.767 55.803 -0.623 0.000 0.808 57 Q CB 2.676 30.817 28.738 -0.995 0.000 1.327 57 Q HN 0.677 nan 8.270 nan 0.000 0.441 58 H N 0.933 119.997 119.070 -0.010 0.000 2.589 58 H HA 0.509 5.065 4.556 0.000 0.000 0.335 58 H C -0.668 174.733 175.328 0.121 0.000 1.019 58 H CA -0.445 55.648 56.048 0.075 0.000 1.213 58 H CB 1.712 31.504 29.762 0.049 0.000 1.472 58 H HN 0.226 nan 8.280 nan 0.000 0.508 59 V N 2.461 122.525 119.914 0.250 0.000 2.656 59 V HA 0.126 4.246 4.120 0.000 0.000 0.307 59 V C -0.070 176.114 176.094 0.149 0.000 1.051 59 V CA -1.181 61.244 62.300 0.209 0.000 0.893 59 V CB 2.083 34.060 31.823 0.256 0.000 0.999 59 V HN 0.710 nan 8.190 nan 0.000 0.426 60 D N 3.371 123.843 120.400 0.120 0.000 2.345 60 D HA 0.416 5.056 4.640 0.000 0.000 0.247 60 D C -0.386 175.965 176.300 0.084 0.000 1.108 60 D CA -0.208 53.847 54.000 0.092 0.000 0.894 60 D CB 1.541 42.382 40.800 0.067 0.000 1.203 60 D HN 0.444 nan 8.370 nan 0.000 0.430 61 I N 0.697 121.315 120.570 0.079 0.000 2.389 61 I HA 0.146 4.316 4.170 0.000 0.000 0.288 61 I C -0.217 175.958 176.117 0.096 0.000 0.999 61 I CA -0.788 60.551 61.300 0.065 0.000 1.129 61 I CB 1.268 39.284 38.000 0.026 0.000 1.288 61 I HN 0.094 nan 8.210 nan 0.000 0.444 62 Q N 5.030 124.885 119.800 0.093 0.000 2.347 62 Q HA 0.336 4.676 4.340 0.000 0.000 0.262 62 Q C -0.467 175.581 176.000 0.081 0.000 0.980 62 Q CA -0.503 55.367 55.803 0.113 0.000 0.867 62 Q CB 2.520 31.316 28.738 0.097 0.000 1.242 62 Q HN 0.514 nan 8.270 nan 0.000 0.453 74 K N 0.408 120.837 120.400 0.048 0.000 2.376 74 K HA 0.720 5.041 4.320 0.000 0.000 0.257 74 K C -0.985 175.633 176.600 0.030 0.000 0.939 74 K CA -0.755 55.549 56.287 0.029 0.000 0.809 74 K CB 2.588 35.101 32.500 0.021 0.000 1.121 74 K HN 0.462 nan 8.250 nan 0.000 0.425 75 V N 5.589 125.511 119.914 0.014 0.000 2.735 75 V HA 0.575 4.695 4.120 0.000 0.000 0.310 75 V C -1.531 174.576 176.094 0.023 0.000 1.061 75 V CA -0.833 61.470 62.300 0.004 0.000 0.913 75 V CB 1.463 33.265 31.823 -0.035 0.000 1.005 75 V HN 0.612 nan 8.190 nan 0.000 0.428 76 L N 6.083 127.336 121.223 0.051 0.000 2.346 76 L HA 0.745 5.085 4.340 0.000 0.000 0.274 76 L C -0.782 176.169 176.870 0.135 0.000 1.007 76 L CA -0.881 54.001 54.840 0.070 0.000 0.818 76 L CB 2.016 44.100 42.059 0.041 0.000 1.284 76 L HN 0.344 nan 8.230 nan 0.000 0.424 77 V N 3.275 123.259 119.914 0.117 0.000 2.540 77 V HA 0.506 4.626 4.120 0.000 0.000 0.302 77 V C -0.525 175.658 176.094 0.147 0.000 1.035 77 V CA -0.516 61.871 62.300 0.145 0.000 0.873 77 V CB 2.390 34.263 31.823 0.084 0.000 0.992 77 V HN 0.455 nan 8.190 nan 0.000 0.428 78 V N 4.741 124.785 119.914 0.215 0.000 2.439 78 V HA 0.481 4.601 4.120 0.000 0.000 0.277 78 V C -0.183 176.025 176.094 0.189 0.000 1.008 78 V CA -0.549 61.859 62.300 0.181 0.000 0.846 78 V CB 1.074 32.978 31.823 0.135 0.000 1.031 78 V HN 0.993 nan 8.190 nan 0.000 0.441 79 E N 3.154 123.435 120.200 0.135 0.000 2.298 79 E HA -0.244 4.107 4.350 0.000 0.000 0.235 79 E C 1.283 177.933 176.600 0.084 0.000 1.167 79 E CA 0.859 57.326 56.400 0.111 0.000 0.708 79 E CB -1.377 28.399 29.700 0.126 0.000 1.236 79 E HN 1.527 nan 8.360 nan 0.000 0.386 80 G N -0.306 108.535 108.800 0.068 0.000 2.412 80 G HA2 -0.392 3.568 3.960 0.000 0.000 0.252 80 G HA3 -0.392 3.568 3.960 0.000 0.000 0.252 80 G C 0.366 175.276 174.900 0.016 0.000 1.038 80 G CA 0.829 45.951 45.100 0.036 0.000 0.628 80 G HN 0.311 nan 8.290 nan 0.000 0.531 81 Q N 1.324 121.148 119.800 0.041 0.000 2.304 81 Q HA 0.396 4.736 4.340 0.000 0.000 0.260 81 Q C 0.784 176.708 176.000 -0.127 0.000 0.965 81 Q CA 0.219 55.984 55.803 -0.063 0.000 0.898 81 Q CB 0.545 29.279 28.738 -0.007 0.000 1.196 81 Q HN 0.625 nan 8.270 nan 0.000 0.402 82 R N 2.550 122.855 120.500 -0.325 0.000 2.428 82 R HA 0.502 4.842 4.340 0.000 0.000 0.294 82 R C -0.827 175.153 176.300 -0.533 0.000 1.000 82 R CA -0.436 55.499 56.100 -0.275 0.000 0.960 82 R CB 1.014 31.191 30.300 -0.205 0.000 1.076 82 R HN 0.461 nan 8.270 nan 0.000 0.475 83 Y N 0.560 120.773 120.300 -0.144 0.000 2.401 83 Y HA 0.199 4.749 4.550 0.000 0.000 0.330 83 Y C 0.966 176.781 175.900 -0.142 0.000 1.071 83 Y CA -0.784 57.246 58.100 -0.117 0.000 1.049 83 Y CB 1.476 39.913 38.460 -0.039 0.000 1.239 83 Y HN 0.619 nan 8.280 nan 0.000 0.437 84 H N 0.292 119.446 119.070 0.139 0.000 2.363 84 H HA -0.021 4.535 4.556 0.000 0.000 0.301 84 H C -0.145 175.227 175.328 0.073 0.000 1.074 84 H CA 1.492 57.588 56.048 0.079 0.000 1.354 84 H CB 0.630 30.422 29.762 0.049 0.000 1.397 84 H HN 0.536 nan 8.280 nan 0.000 0.516 85 D N -0.733 119.790 120.400 0.206 0.000 2.581 85 D HA 0.040 4.680 4.640 0.000 0.000 0.232 85 D C 0.757 177.091 176.300 0.057 0.000 1.143 85 D CA -0.580 53.487 54.000 0.112 0.000 0.881 85 D CB 2.630 43.490 40.800 0.100 0.000 1.500 85 D HN -0.075 nan 8.370 nan 0.000 0.458 86 L N 2.029 123.250 121.223 -0.003 0.000 2.127 86 L HA -0.109 4.231 4.340 0.000 0.000 0.211 86 L C 1.302 178.120 176.870 -0.087 0.000 1.089 86 L CA 1.947 56.738 54.840 -0.082 0.000 0.757 86 L CB -0.400 41.582 42.059 -0.128 0.000 0.899 86 L HN 0.380 nan 8.230 nan 0.000 0.434 87 D N -0.791 119.606 120.400 -0.005 0.000 2.182 87 D HA -0.197 4.443 4.640 0.000 0.000 0.201 87 D C 2.081 178.407 176.300 0.045 0.000 0.986 87 D CA 0.847 54.878 54.000 0.051 0.000 0.847 87 D CB -0.011 40.853 40.800 0.107 0.000 0.942 87 D HN 0.467 nan 8.370 nan 0.000 0.467 88 Q N 0.140 119.977 119.800 0.062 0.000 2.124 88 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 88 Q C 2.506 178.514 176.000 0.013 0.000 0.977 88 Q CA 0.493 56.361 55.803 0.107 0.000 0.850 88 Q CB -0.071 28.825 28.738 0.263 0.000 0.901 88 Q HN 0.441 nan 8.270 nan 0.000 0.429 89 I N 0.366 120.825 120.570 -0.184 0.000 2.252 89 I HA -0.265 3.905 4.170 0.000 0.000 0.245 89 I C 2.069 178.108 176.117 -0.129 0.000 1.102 89 I CA 0.555 61.665 61.300 -0.317 0.000 1.385 89 I CB -0.297 37.429 38.000 -0.456 0.000 1.064 89 I HN 0.134 nan 8.210 nan 0.000 0.414 90 I N 0.452 120.963 120.570 -0.100 0.000 2.127 90 I HA -0.244 3.926 4.170 0.000 0.000 0.241 90 I C 2.729 178.818 176.117 -0.046 0.000 1.075 90 I CA 1.513 62.785 61.300 -0.047 0.000 1.334 90 I CB -1.265 36.774 38.000 0.064 0.000 1.040 90 I HN 0.063 nan 8.210 nan 0.000 0.405 91 V N 0.911 120.824 119.914 -0.002 0.000 2.250 91 V HA -0.321 3.799 4.120 0.000 0.000 0.250 91 V C 2.587 178.639 176.094 -0.070 0.000 1.060 91 V CA 2.048 64.348 62.300 0.000 0.000 1.030 91 V CB -0.684 31.156 31.823 0.028 0.000 0.643 91 V HN 0.447 nan 8.190 nan 0.000 0.445 92 E N -1.249 118.885 120.200 -0.111 0.000 2.051 92 E HA -0.221 4.129 4.350 0.000 0.000 0.192 92 E C 2.131 178.457 176.600 -0.456 0.000 0.991 92 E CA 1.689 57.948 56.400 -0.235 0.000 0.799 92 E CB -0.185 29.377 29.700 -0.231 0.000 0.748 92 E HN 0.751 nan 8.360 nan 0.000 0.449 93 Y N 0.399 120.367 120.300 -0.553 0.000 2.439 93 Y HA -0.085 4.465 4.550 0.000 0.000 0.292 93 Y C 2.076 177.584 175.900 -0.654 0.000 1.130 93 Y CA 0.496 58.065 58.100 -0.885 0.000 1.254 93 Y CB 0.028 37.511 38.460 -1.627 0.000 1.000 93 Y HN 0.031 nan 8.280 nan 0.000 0.554 94 L N -0.558 120.540 121.223 -0.209 0.000 2.056 94 L HA -0.249 4.091 4.340 0.000 0.000 0.207 94 L C 2.175 179.039 176.870 -0.010 0.000 1.078 94 L CA 1.437 56.305 54.840 0.046 0.000 0.749 94 L CB -0.332 41.789 42.059 0.103 0.000 0.901 94 L HN 0.255 nan 8.230 nan 0.000 0.433 95 Q N -0.812 118.935 119.800 -0.087 0.000 2.230 95 Q HA -0.204 4.137 4.340 0.000 0.000 0.202 95 Q C 1.772 177.702 176.000 -0.115 0.000 0.963 95 Q CA 1.484 57.239 55.803 -0.079 0.000 0.866 95 Q CB -0.151 28.534 28.738 -0.089 0.000 0.931 95 Q HN 0.444 nan 8.270 nan 0.000 0.452 96 N N 1.189 119.756 118.700 -0.221 0.000 2.216 96 N HA -0.167 4.573 4.740 0.000 0.000 0.183 96 N C 1.586 177.025 175.510 -0.118 0.000 1.017 96 N CA 1.108 54.001 53.050 -0.262 0.000 0.861 96 N CB 0.097 38.251 38.487 -0.555 0.000 0.986 96 N HN 0.056 nan 8.380 nan 0.000 0.428 97 K N 0.519 120.894 120.400 -0.041 0.000 2.002 97 K HA -0.122 4.198 4.320 0.000 0.000 0.209 97 K C 1.913 178.562 176.600 0.082 0.000 1.048 97 K CA 1.561 57.905 56.287 0.097 0.000 0.930 97 K CB -0.312 32.321 32.500 0.222 0.000 0.714 97 K HN 0.217 nan 8.250 nan 0.000 0.438 98 I N 1.033 121.640 120.570 0.062 0.000 2.143 98 I HA -0.376 3.795 4.170 0.000 0.000 0.245 98 I C 2.831 178.966 176.117 0.030 0.000 1.068 98 I CA 1.669 62.998 61.300 0.048 0.000 1.326 98 I CB -0.356 37.666 38.000 0.036 0.000 1.028 98 I HN 0.293 nan 8.210 nan 0.000 0.412 99 R N 1.000 121.504 120.500 0.008 0.000 2.073 99 R HA -0.158 4.182 4.340 0.000 0.000 0.234 99 R C 2.383 178.698 176.300 0.025 0.000 1.134 99 R CA 1.514 57.615 56.100 0.002 0.000 0.952 99 R CB -0.212 30.070 30.300 -0.030 0.000 0.850 99 R HN 0.326 nan 8.270 nan 0.000 0.433 100 L N 0.420 121.670 121.223 0.046 0.000 2.056 100 L HA -0.173 4.167 4.340 0.000 0.000 0.207 100 L C 2.316 179.229 176.870 0.070 0.000 1.078 100 L CA 0.496 55.384 54.840 0.079 0.000 0.749 100 L CB -0.273 41.872 42.059 0.143 0.000 0.901 100 L HN 0.256 nan 8.230 nan 0.000 0.433 101 L N -0.065 121.201 121.223 0.072 0.000 2.131 101 L HA -0.185 4.155 4.340 0.000 0.000 0.210 101 L C 2.091 178.987 176.870 0.044 0.000 1.092 101 L CA 1.669 56.547 54.840 0.062 0.000 0.759 101 L CB -0.887 41.214 42.059 0.070 0.000 0.903 101 L HN 0.273 nan 8.230 nan 0.000 0.435 102 N N -0.825 117.898 118.700 0.037 0.000 2.333 102 N HA -0.064 4.676 4.740 0.000 0.000 0.178 102 N C 0.887 176.410 175.510 0.023 0.000 1.018 102 N CA 0.186 53.253 53.050 0.027 0.000 0.882 102 N CB 0.024 38.524 38.487 0.023 0.000 0.984 102 N HN 0.371 nan 8.380 nan 0.000 0.434 103 E N 0.000 120.215 120.200 0.025 0.000 2.725 103 E HA 0.000 4.350 4.350 0.000 0.000 0.291 103 E CA 0.000 56.413 56.400 0.021 0.000 0.976 103 E CB 0.000 29.716 29.700 0.027 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440