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 3i5s_1_D DATA FIRST_RESID 4 DATA SEQUENCE EGYQYRALYD YKKEREEDID LHLGDILTVN KGSLVALGFS DGQEARPEEI DATA SEQUENCE GWLNGYNETT GERGDFPGTY VEYIGRK 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 4 E HA 0.000 nan 4.350 nan 0.000 0.000 4 E C 0.000 176.470 176.600 -0.216 0.000 0.000 4 E CA 0.000 56.320 56.400 -0.133 0.000 0.000 4 E CB 0.000 29.615 29.700 -0.142 0.000 0.000 5 G N 1.659 110.328 108.800 -0.217 0.000 2.519 5 G HA2 0.610 4.571 3.960 0.001 0.000 0.307 5 G HA3 0.610 4.571 3.960 0.001 0.000 0.307 5 G C -1.497 173.255 174.900 -0.246 0.000 1.266 5 G CA -0.485 44.482 45.100 -0.221 0.000 0.970 5 G HN 0.229 nan 8.290 nan 0.000 0.481 6 Y N 0.132 120.506 120.300 0.124 0.000 2.334 6 Y HA 0.477 5.028 4.550 0.002 0.000 0.328 6 Y C 0.867 176.744 175.900 -0.040 0.000 1.130 6 Y CA -0.509 57.639 58.100 0.081 0.000 1.163 6 Y CB 1.500 40.046 38.460 0.144 0.000 1.207 6 Y HN 0.297 nan 8.280 nan 0.000 0.471 7 Q N 2.264 122.010 119.800 -0.091 0.000 2.309 7 Q HA 0.494 4.834 4.340 0.001 0.000 0.264 7 Q C -1.583 174.150 176.000 -0.446 0.000 1.008 7 Q CA -0.867 54.836 55.803 -0.167 0.000 0.853 7 Q CB 2.217 30.888 28.738 -0.112 0.000 1.314 7 Q HN 0.670 nan 8.270 nan 0.000 0.448 8 Y N -0.159 120.196 120.300 0.092 0.000 2.605 8 Y HA 0.596 5.146 4.550 0.000 0.000 0.343 8 Y C -0.360 175.533 175.900 -0.012 0.000 1.036 8 Y CA -1.081 57.064 58.100 0.074 0.000 1.065 8 Y CB 2.032 40.587 38.460 0.159 0.000 1.288 8 Y HN 0.468 nan 8.280 nan 0.000 0.481 9 R N 0.983 121.568 120.500 0.141 0.000 2.628 9 R HA 0.829 5.169 4.340 0.001 0.000 0.288 9 R C -1.296 175.011 176.300 0.011 0.000 0.980 9 R CA -0.795 55.325 56.100 0.033 0.000 0.891 9 R CB 1.439 31.732 30.300 -0.012 0.000 1.188 9 R HN 0.866 nan 8.270 nan 0.000 0.450 10 A N 4.525 127.331 122.820 -0.024 0.000 2.488 10 A HA 0.200 4.521 4.320 0.001 0.000 0.249 10 A C 0.585 178.109 177.584 -0.101 0.000 1.083 10 A CA -0.175 51.845 52.037 -0.027 0.000 0.768 10 A CB 0.140 19.138 19.000 -0.004 0.000 1.017 10 A HN 0.877 nan 8.150 nan 0.000 0.496 11 L N 1.175 122.261 121.223 -0.228 0.000 2.357 11 L HA 0.170 4.510 4.340 0.001 0.000 0.211 11 L C -0.223 176.226 176.870 -0.701 0.000 1.075 11 L CA 0.512 54.999 54.840 -0.588 0.000 0.830 11 L CB -0.282 41.175 42.059 -1.003 0.000 0.996 11 L HN 0.763 nan 8.230 nan 0.000 0.467 12 Y N -1.585 118.760 120.300 0.074 0.000 2.605 12 Y HA 0.409 4.960 4.550 0.001 0.000 0.343 12 Y C -0.613 175.414 175.900 0.212 0.000 1.036 12 Y CA -1.899 56.271 58.100 0.117 0.000 1.065 12 Y CB 0.529 39.016 38.460 0.046 0.000 1.288 12 Y HN -0.225 nan 8.280 nan 0.000 0.481 13 D N 0.748 121.353 120.400 0.341 0.000 2.351 13 D HA 0.133 4.773 4.640 0.001 0.000 0.251 13 D C -1.363 175.110 176.300 0.289 0.000 1.137 13 D CA 0.342 54.472 54.000 0.217 0.000 0.879 13 D CB 0.361 41.241 40.800 0.133 0.000 1.181 13 D HN 0.431 nan 8.370 nan 0.000 0.448 14 Y N 0.988 121.277 120.300 -0.018 0.000 2.350 14 Y HA 0.461 5.012 4.550 0.001 0.000 0.338 14 Y C -0.310 175.509 175.900 -0.135 0.000 0.961 14 Y CA -0.974 57.036 58.100 -0.151 0.000 1.100 14 Y CB 0.651 38.874 38.460 -0.396 0.000 1.179 14 Y HN 0.278 nan 8.280 nan 0.000 0.454 15 K N 6.522 126.493 120.400 -0.715 0.000 2.234 15 K HA 0.406 4.727 4.320 0.001 0.000 0.277 15 K C -0.241 175.799 176.600 -0.932 0.000 1.038 15 K CA -0.670 55.254 56.287 -0.605 0.000 0.888 15 K CB 0.163 32.478 32.500 -0.309 0.000 1.091 15 K HN 0.799 nan 8.250 nan 0.000 0.467 16 K N 1.268 121.338 120.400 -0.550 0.000 2.469 16 K HA 0.038 4.358 4.320 0.001 0.000 0.274 16 K C -0.320 176.166 176.600 -0.190 0.000 0.983 16 K CA 0.401 56.506 56.287 -0.304 0.000 0.974 16 K CB 0.869 33.334 32.500 -0.059 0.000 0.913 16 K HN 0.710 nan 8.250 nan 0.000 0.493 17 E N 1.861 122.042 120.200 -0.031 0.000 2.329 17 E HA 0.085 4.436 4.350 0.001 0.000 0.189 17 E C 0.039 176.634 176.600 -0.008 0.000 0.997 17 E CA -0.382 56.014 56.400 -0.006 0.000 1.062 17 E CB 0.271 30.010 29.700 0.065 0.000 1.260 17 E HN 0.480 nan 8.360 nan 0.000 0.490 18 R N 1.574 122.066 120.500 -0.012 0.000 2.774 18 R HA 0.030 4.370 4.340 0.001 0.000 0.269 18 R C 1.110 177.400 176.300 -0.016 0.000 1.068 18 R CA 0.164 56.240 56.100 -0.040 0.000 1.180 18 R CB 0.310 30.551 30.300 -0.098 0.000 1.077 18 R HN 0.237 nan 8.270 nan 0.000 0.513 19 E N 0.949 121.138 120.200 -0.019 0.000 2.204 19 E HA -0.212 4.139 4.350 0.001 0.000 0.195 19 E C 0.697 177.303 176.600 0.011 0.000 0.990 19 E CA 1.249 57.647 56.400 -0.003 0.000 0.821 19 E CB 0.286 29.982 29.700 -0.006 0.000 0.750 19 E HN 0.393 nan 8.360 nan 0.000 0.477 20 E N 0.604 120.805 120.200 0.001 0.000 2.474 20 E HA 0.009 4.359 4.350 0.001 0.000 0.194 20 E C -0.424 176.212 176.600 0.061 0.000 1.041 20 E CA 0.084 56.495 56.400 0.019 0.000 0.874 20 E CB 0.251 29.944 29.700 -0.012 0.000 0.914 20 E HN 0.204 nan 8.360 nan 0.000 0.498 21 D N -0.155 120.292 120.400 0.079 0.000 2.384 21 D HA 0.235 4.875 4.640 0.001 0.000 0.244 21 D C 0.636 177.048 176.300 0.187 0.000 1.251 21 D CA 0.003 54.117 54.000 0.189 0.000 0.961 21 D CB 0.674 41.636 40.800 0.271 0.000 1.116 21 D HN 0.087 nan 8.370 nan 0.000 0.484 22 I N -3.180 117.546 120.570 0.260 0.000 3.074 22 I HA 0.471 4.641 4.170 0.001 0.000 0.310 22 I C -1.125 175.082 176.117 0.151 0.000 1.153 22 I CA -1.172 60.229 61.300 0.169 0.000 0.993 22 I CB 2.131 40.221 38.000 0.150 0.000 1.237 22 I HN -0.122 nan 8.210 nan 0.000 0.443 23 D N 3.905 124.317 120.400 0.021 0.000 2.264 23 D HA 0.573 5.214 4.640 0.001 0.000 0.250 23 D C -0.649 175.541 176.300 -0.182 0.000 1.113 23 D CA 0.092 54.022 54.000 -0.117 0.000 0.871 23 D CB 1.453 42.129 40.800 -0.206 0.000 1.167 23 D HN 0.376 nan 8.370 nan 0.000 0.447 24 L N 2.694 123.815 121.223 -0.169 0.000 2.325 24 L HA 0.506 4.846 4.340 0.001 0.000 0.278 24 L C -0.300 176.369 176.870 -0.334 0.000 1.023 24 L CA -0.914 53.822 54.840 -0.173 0.000 0.811 24 L CB 1.008 43.050 42.059 -0.029 0.000 1.249 24 L HN 0.394 nan 8.230 nan 0.000 0.431 25 H N 1.536 120.618 119.070 0.021 0.000 2.569 25 H HA 0.377 4.933 4.556 0.001 0.000 0.357 25 H C -0.511 174.828 175.328 0.018 0.000 1.153 25 H CA -1.052 55.013 56.048 0.030 0.000 1.193 25 H CB 1.655 31.421 29.762 0.006 0.000 1.602 25 H HN 0.369 nan 8.280 nan 0.000 0.523 26 L N 1.998 123.305 121.223 0.140 0.000 2.640 26 L HA 0.161 4.502 4.340 0.001 0.000 0.280 26 L C 1.227 178.118 176.870 0.035 0.000 1.229 26 L CA 1.976 56.850 54.840 0.058 0.000 0.919 26 L CB -0.865 41.221 42.059 0.044 0.000 1.168 26 L HN 1.037 nan 8.230 nan 0.000 0.496 27 G N 2.752 111.550 108.800 -0.003 0.000 2.258 27 G HA2 -0.260 3.700 3.960 0.001 0.000 0.233 27 G HA3 -0.260 3.700 3.960 0.001 0.000 0.233 27 G C 0.220 175.111 174.900 -0.015 0.000 1.006 27 G CA 0.122 45.214 45.100 -0.014 0.000 0.620 27 G HN 0.760 nan 8.290 nan 0.000 0.511 28 D N 1.377 121.779 120.400 0.002 0.000 2.525 28 D HA 0.337 4.978 4.640 0.001 0.000 0.235 28 D C 0.889 177.160 176.300 -0.048 0.000 1.137 28 D CA 0.396 54.386 54.000 -0.017 0.000 0.868 28 D CB 0.487 41.292 40.800 0.007 0.000 1.180 28 D HN 0.230 nan 8.370 nan 0.000 0.465 29 I N 3.181 123.715 120.570 -0.060 0.000 2.359 29 I HA 0.315 4.485 4.170 0.001 0.000 0.294 29 I C -0.104 175.968 176.117 -0.075 0.000 0.987 29 I CA -0.572 60.698 61.300 -0.051 0.000 1.225 29 I CB 0.802 38.779 38.000 -0.039 0.000 1.366 29 I HN 0.148 nan 8.210 nan 0.000 0.466 30 L N 5.376 126.583 121.223 -0.025 0.000 2.370 30 L HA 0.611 4.951 4.340 0.001 0.000 0.266 30 L C 0.076 177.049 176.870 0.172 0.000 1.002 30 L CA -0.373 54.465 54.840 -0.004 0.000 0.818 30 L CB 2.071 44.035 42.059 -0.158 0.000 1.325 30 L HN 0.446 nan 8.230 nan 0.000 0.418 31 T N 1.109 115.795 114.554 0.219 0.000 2.823 31 T HA 0.706 5.057 4.350 0.001 0.000 0.279 31 T C -0.581 174.337 174.700 0.364 0.000 0.998 31 T CA -0.562 61.704 62.100 0.277 0.000 0.994 31 T CB 1.967 70.967 68.868 0.220 0.000 0.960 31 T HN 0.243 nan 8.240 nan 0.000 0.448 32 V N 3.650 123.815 119.914 0.418 0.000 2.487 32 V HA 0.381 4.502 4.120 0.001 0.000 0.298 32 V C 0.342 176.610 176.094 0.290 0.000 1.028 32 V CA -1.141 61.405 62.300 0.409 0.000 0.860 32 V CB 1.743 33.894 31.823 0.547 0.000 0.991 32 V HN 0.896 nan 8.190 nan 0.000 0.427 33 N N 3.667 122.490 118.700 0.205 0.000 2.513 33 N HA 0.073 4.813 4.740 0.001 0.000 0.268 33 N C 1.151 176.744 175.510 0.138 0.000 1.180 33 N CA -0.247 52.873 53.050 0.117 0.000 0.948 33 N CB 0.900 39.442 38.487 0.091 0.000 1.083 33 N HN 0.750 nan 8.380 nan 0.000 0.455 34 K N 3.166 123.591 120.400 0.041 0.000 2.113 34 K HA -0.152 4.168 4.320 0.001 0.000 0.208 34 K C 1.688 178.385 176.600 0.162 0.000 1.047 34 K CA 1.779 58.136 56.287 0.117 0.000 0.928 34 K CB -0.384 32.098 32.500 -0.029 0.000 0.716 34 K HN 0.762 nan 8.250 nan 0.000 0.446 35 G N -0.082 108.779 108.800 0.101 0.000 2.432 35 G HA2 -0.223 3.738 3.960 0.001 0.000 0.219 35 G HA3 -0.223 3.738 3.960 0.001 0.000 0.219 35 G C 1.413 176.378 174.900 0.108 0.000 1.135 35 G CA 0.951 46.105 45.100 0.091 0.000 0.767 35 G HN 0.329 nan 8.290 nan 0.000 0.550 36 S N 0.533 116.310 115.700 0.129 0.000 2.359 36 S HA -0.063 4.408 4.470 0.001 0.000 0.224 36 S C 2.270 176.970 174.600 0.167 0.000 1.035 36 S CA 1.050 59.330 58.200 0.132 0.000 1.018 36 S CB -0.251 63.035 63.200 0.144 0.000 0.876 36 S HN 0.324 nan 8.310 nan 0.000 0.448 37 L N 0.922 122.279 121.223 0.223 0.000 2.072 37 L HA -0.038 4.302 4.340 0.001 0.000 0.205 37 L C 2.362 179.387 176.870 0.259 0.000 1.079 37 L CA 0.603 55.624 54.840 0.302 0.000 0.752 37 L CB -0.670 41.558 42.059 0.283 0.000 0.906 37 L HN 0.165 nan 8.230 nan 0.000 0.436 38 V N 0.392 120.416 119.914 0.182 0.000 2.255 38 V HA -0.317 3.804 4.120 0.001 0.000 0.247 38 V C 2.483 178.611 176.094 0.056 0.000 1.051 38 V CA 1.936 64.305 62.300 0.116 0.000 1.018 38 V CB -1.002 30.878 31.823 0.094 0.000 0.641 38 V HN 0.499 nan 8.190 nan 0.000 0.445 39 A N -1.049 121.804 122.820 0.055 0.000 2.264 39 A HA 0.100 4.421 4.320 0.001 0.000 0.207 39 A C 1.794 179.366 177.584 -0.020 0.000 1.196 39 A CA 0.859 52.906 52.037 0.016 0.000 0.778 39 A CB -0.459 18.558 19.000 0.028 0.000 0.779 39 A HN 0.555 nan 8.150 nan 0.000 0.483 40 L N -1.900 119.296 121.223 -0.044 0.000 2.766 40 L HA 0.258 4.599 4.340 0.001 0.000 0.242 40 L C 1.312 177.891 176.870 -0.484 0.000 1.136 40 L CA 0.540 55.261 54.840 -0.200 0.000 0.933 40 L CB 0.076 42.088 42.059 -0.077 0.000 1.241 40 L HN 0.540 nan 8.230 nan 0.000 0.522 41 G N 0.760 109.384 108.800 -0.294 0.000 2.204 41 G HA2 -0.291 3.669 3.960 0.001 0.000 0.244 41 G HA3 -0.291 3.669 3.960 0.001 0.000 0.244 41 G C -0.243 174.467 174.900 -0.316 0.000 1.062 41 G CA -0.362 44.569 45.100 -0.281 0.000 0.798 41 G HN 0.174 nan 8.290 nan 0.000 0.496 42 F N 2.513 122.465 119.950 0.002 0.000 2.434 42 F HA 0.477 5.004 4.527 0.000 0.000 0.316 42 F C 1.223 177.017 175.800 -0.010 0.000 1.222 42 F CA -0.776 57.217 58.000 -0.011 0.000 1.207 42 F CB 0.293 39.282 39.000 -0.019 0.000 1.466 42 F HN 0.342 nan 8.300 nan 0.000 0.545 43 S N -1.361 114.429 115.700 0.150 0.000 2.686 43 S HA 0.473 4.944 4.470 0.001 0.000 0.270 43 S C 0.241 174.893 174.600 0.087 0.000 1.194 43 S CA -0.413 57.844 58.200 0.095 0.000 0.990 43 S CB 1.414 64.648 63.200 0.058 0.000 1.029 43 S HN 0.444 nan 8.310 nan 0.000 0.560 44 D N -0.829 119.598 120.400 0.044 0.000 2.954 44 D HA -0.094 4.547 4.640 0.001 0.000 0.200 44 D C 0.776 177.069 176.300 -0.012 0.000 1.022 44 D CA 1.570 55.584 54.000 0.024 0.000 1.003 44 D CB -1.722 39.103 40.800 0.041 0.000 1.073 44 D HN 1.634 nan 8.370 nan 0.000 0.438 45 G N 0.578 109.357 108.800 -0.035 0.000 2.221 45 G HA2 -0.405 3.556 3.960 0.001 0.000 0.265 45 G HA3 -0.405 3.556 3.960 0.001 0.000 0.265 45 G C 0.847 175.634 174.900 -0.189 0.000 1.041 45 G CA 1.034 46.064 45.100 -0.116 0.000 0.807 45 G HN 0.430 nan 8.290 nan 0.000 0.502 46 Q N 0.086 119.773 119.800 -0.188 0.000 2.291 46 Q HA -0.025 4.316 4.340 0.001 0.000 0.206 46 Q C 2.532 178.298 176.000 -0.389 0.000 0.976 46 Q CA 1.609 57.239 55.803 -0.288 0.000 0.875 46 Q CB -0.084 28.400 28.738 -0.422 0.000 0.927 46 Q HN 0.859 nan 8.270 nan 0.000 0.450 47 E N 0.107 120.036 120.200 -0.451 0.000 2.219 47 E HA -0.240 4.110 4.350 0.001 0.000 0.198 47 E C 1.329 177.546 176.600 -0.637 0.000 0.998 47 E CA 1.569 57.634 56.400 -0.558 0.000 0.818 47 E CB -0.216 28.895 29.700 -0.981 0.000 0.741 47 E HN 0.357 nan 8.360 nan 0.000 0.477 48 A N 0.817 123.251 122.820 -0.644 0.000 2.178 48 A HA 0.108 4.429 4.320 0.001 0.000 0.211 48 A C 1.452 178.916 177.584 -0.201 0.000 1.157 48 A CA -0.053 51.612 52.037 -0.619 0.000 0.780 48 A CB 0.085 18.821 19.000 -0.440 0.000 0.828 48 A HN 0.035 nan 8.150 nan 0.000 0.476 49 R N 0.161 120.551 120.500 -0.184 0.000 2.564 49 R HA 0.195 4.535 4.340 0.001 0.000 0.282 49 R C -2.139 174.077 176.300 -0.141 0.000 1.573 49 R CA -1.596 54.439 56.100 -0.108 0.000 1.588 49 R CB 1.071 31.311 30.300 -0.100 0.000 1.154 49 R HN 0.229 nan 8.270 nan 0.000 0.606 50 P HA -0.228 nan 4.420 nan 0.000 0.218 50 P C 0.956 178.140 177.300 -0.194 0.000 1.148 50 P CA 1.215 64.202 63.100 -0.189 0.000 0.822 50 P CB 0.315 31.916 31.700 -0.165 0.000 0.784 51 E N 0.892 121.017 120.200 -0.125 0.000 2.267 51 E HA -0.200 4.150 4.350 0.001 0.000 0.197 51 E C 1.207 177.733 176.600 -0.125 0.000 0.998 51 E CA 1.112 57.441 56.400 -0.118 0.000 0.830 51 E CB -0.747 28.908 29.700 -0.075 0.000 0.751 51 E HN 0.293 nan 8.360 nan 0.000 0.491 52 E N 0.350 120.468 120.200 -0.138 0.000 2.482 52 E HA 0.076 4.427 4.350 0.001 0.000 0.196 52 E C 1.966 178.481 176.600 -0.142 0.000 1.047 52 E CA 0.276 56.605 56.400 -0.118 0.000 0.869 52 E CB 0.085 29.714 29.700 -0.119 0.000 0.836 52 E HN 0.482 nan 8.360 nan 0.000 0.520 53 I N -0.784 119.647 120.570 -0.231 0.000 3.526 53 I HA 0.055 4.226 4.170 0.001 0.000 0.294 53 I C 1.719 177.794 176.117 -0.071 0.000 1.229 53 I CA 0.599 61.744 61.300 -0.259 0.000 1.408 53 I CB 0.317 38.011 38.000 -0.510 0.000 1.127 53 I HN 0.178 nan 8.210 nan 0.000 0.439 54 G N 1.153 109.861 108.800 -0.154 0.000 5.353 54 G HA2 -0.291 3.669 3.960 0.001 0.000 0.283 54 G HA3 -0.291 3.669 3.960 0.001 0.000 0.283 54 G C -0.380 174.248 174.900 -0.453 0.000 1.457 54 G CA -0.096 44.890 45.100 -0.190 0.000 0.951 54 G HN 0.241 nan 8.290 nan 0.000 0.731 55 W N 0.661 121.879 121.300 -0.138 0.000 2.819 55 W HA 0.823 5.483 4.660 0.000 0.000 0.337 55 W C -0.048 176.280 176.519 -0.318 0.000 1.077 55 W CA -0.864 56.341 57.345 -0.233 0.000 1.226 55 W CB 1.544 30.906 29.460 -0.163 0.000 1.419 55 W HN 0.401 nan 8.180 nan 0.000 0.502 56 L N 2.709 123.698 121.223 -0.391 0.000 2.323 56 L HA 0.538 4.879 4.340 0.001 0.000 0.265 56 L C -0.336 176.196 176.870 -0.562 0.000 1.012 56 L CA -1.006 53.490 54.840 -0.574 0.000 0.820 56 L CB 1.854 43.333 42.059 -0.967 0.000 1.334 56 L HN 0.406 nan 8.230 nan 0.000 0.427 57 N N 0.479 119.046 118.700 -0.221 0.000 2.399 57 N HA 0.700 5.440 4.740 0.001 0.000 0.284 57 N C -1.032 174.597 175.510 0.198 0.000 1.025 57 N CA -0.058 53.001 53.050 0.015 0.000 0.885 57 N CB 2.335 40.855 38.487 0.056 0.000 1.339 57 N HN 0.786 nan 8.380 nan 0.000 0.487 58 G N 1.324 110.363 108.800 0.398 0.000 2.634 58 G HA2 0.272 4.233 3.960 0.001 0.000 0.309 58 G HA3 0.272 4.233 3.960 0.001 0.000 0.309 58 G C -2.383 172.759 174.900 0.403 0.000 1.299 58 G CA -0.456 44.899 45.100 0.424 0.000 0.798 58 G HN 0.397 nan 8.290 nan 0.000 0.490 59 Y N 1.460 121.880 120.300 0.199 0.000 2.331 59 Y HA 0.598 5.149 4.550 0.002 0.000 0.338 59 Y C -0.076 175.870 175.900 0.077 0.000 0.992 59 Y CA -1.579 56.594 58.100 0.123 0.000 1.121 59 Y CB 1.570 40.087 38.460 0.096 0.000 1.184 59 Y HN 0.397 nan 8.280 nan 0.000 0.469 60 N N 5.831 124.249 118.700 -0.470 0.000 2.448 60 N HA -0.004 4.737 4.740 0.001 0.000 0.250 60 N C 0.705 175.727 175.510 -0.814 0.000 1.136 60 N CA 0.339 53.095 53.050 -0.489 0.000 0.953 60 N CB 0.445 38.771 38.487 -0.269 0.000 1.251 60 N HN 0.807 nan 8.380 nan 0.000 0.502 61 E N 1.539 121.377 120.200 -0.603 0.000 2.219 61 E HA -0.150 4.200 4.350 0.001 0.000 0.198 61 E C 0.755 177.220 176.600 -0.226 0.000 0.998 61 E CA 1.424 57.592 56.400 -0.387 0.000 0.818 61 E CB 0.101 29.745 29.700 -0.092 0.000 0.741 61 E HN 0.607 nan 8.360 nan 0.000 0.477 62 T N -0.071 114.369 114.554 -0.191 0.000 2.939 62 T HA -0.059 4.291 4.350 0.001 0.000 0.254 62 T C 2.097 176.745 174.700 -0.086 0.000 1.041 62 T CA 1.618 63.657 62.100 -0.101 0.000 1.142 62 T CB -0.088 68.739 68.868 -0.069 0.000 0.874 62 T HN 0.357 nan 8.240 nan 0.000 0.452 63 T N -1.267 113.229 114.554 -0.097 0.000 3.037 63 T HA 0.405 4.755 4.350 0.001 0.000 0.252 63 T C 1.842 176.523 174.700 -0.032 0.000 1.073 63 T CA 0.821 62.898 62.100 -0.039 0.000 1.091 63 T CB -0.047 68.844 68.868 0.038 0.000 0.935 63 T HN 0.519 nan 8.240 nan 0.000 0.488 64 G N 1.087 109.820 108.800 -0.111 0.000 2.141 64 G HA2 -0.192 3.768 3.960 0.001 0.000 0.242 64 G HA3 -0.192 3.768 3.960 0.001 0.000 0.242 64 G C -0.295 174.717 174.900 0.187 0.000 0.982 64 G CA 0.142 45.273 45.100 0.051 0.000 0.662 64 G HN 0.675 nan 8.290 nan 0.000 0.527 65 E N -0.774 119.459 120.200 0.055 0.000 2.243 65 E HA 0.741 5.092 4.350 0.001 0.000 0.260 65 E C 0.264 176.977 176.600 0.189 0.000 0.985 65 E CA -1.016 55.467 56.400 0.138 0.000 0.858 65 E CB 1.491 31.243 29.700 0.086 0.000 1.210 65 E HN 0.326 nan 8.360 nan 0.000 0.411 66 R N 0.167 120.798 120.500 0.219 0.000 2.750 66 R HA 0.736 5.077 4.340 0.001 0.000 0.281 66 R C -0.667 175.749 176.300 0.193 0.000 0.972 66 R CA -0.289 55.958 56.100 0.244 0.000 0.912 66 R CB 1.643 32.097 30.300 0.257 0.000 1.187 66 R HN 0.673 nan 8.270 nan 0.000 0.464 67 G N 1.687 110.625 108.800 0.231 0.000 2.323 67 G HA2 0.090 4.051 3.960 0.001 0.000 0.291 67 G HA3 0.090 4.051 3.960 0.001 0.000 0.291 67 G C -1.803 173.267 174.900 0.284 0.000 1.278 67 G CA -0.778 44.449 45.100 0.211 0.000 0.860 67 G HN 0.555 nan 8.290 nan 0.000 0.504 68 D N 0.063 120.601 120.400 0.230 0.000 2.283 68 D HA 0.691 5.331 4.640 0.001 0.000 0.248 68 D C -0.422 176.126 176.300 0.414 0.000 1.072 68 D CA 0.580 54.707 54.000 0.212 0.000 0.929 68 D CB 1.594 42.455 40.800 0.102 0.000 1.182 68 D HN 0.555 nan 8.370 nan 0.000 0.433 69 F N -2.471 117.625 119.950 0.243 0.000 2.703 69 F HA 0.455 4.983 4.527 0.000 0.000 0.308 69 F C -3.196 172.415 175.800 -0.316 0.000 1.126 69 F CA -2.539 55.442 58.000 -0.031 0.000 0.959 69 F CB 0.905 39.848 39.000 -0.094 0.000 1.297 69 F HN -0.053 nan 8.300 nan 0.000 0.441 70 P HA 0.252 nan 4.420 nan 0.000 0.276 70 P C 0.649 177.721 177.300 -0.381 0.000 1.235 70 P CA 0.054 62.569 63.100 -0.975 0.000 0.772 70 P CB 1.403 32.485 31.700 -1.030 0.000 0.871 71 G N 2.101 110.646 108.800 -0.425 0.000 2.471 71 G HA2 -0.198 3.763 3.960 0.001 0.000 0.219 71 G HA3 -0.198 3.763 3.960 0.001 0.000 0.219 71 G C 1.134 175.961 174.900 -0.123 0.000 1.125 71 G CA 1.007 45.948 45.100 -0.265 0.000 0.775 71 G HN 0.565 nan 8.290 nan 0.000 0.548 72 T N -3.349 111.145 114.554 -0.100 0.000 3.148 72 T HA 0.089 4.440 4.350 0.001 0.000 0.253 72 T C 1.606 176.326 174.700 0.033 0.000 1.134 72 T CA 0.309 62.385 62.100 -0.041 0.000 1.051 72 T CB -0.298 68.518 68.868 -0.088 0.000 0.959 72 T HN 0.276 nan 8.240 nan 0.000 0.525 73 Y N 1.392 121.675 120.300 -0.028 0.000 2.458 73 Y HA 0.439 4.990 4.550 0.001 0.000 0.256 73 Y C 1.070 176.996 175.900 0.044 0.000 1.159 73 Y CA -0.941 57.222 58.100 0.106 0.000 1.261 73 Y CB 0.595 39.076 38.460 0.036 0.000 1.119 73 Y HN 0.293 nan 8.280 nan 0.000 0.524 74 V N -2.270 117.727 119.914 0.139 0.000 3.181 74 V HA 0.626 4.747 4.120 0.001 0.000 0.314 74 V C -0.679 175.485 176.094 0.117 0.000 1.173 74 V CA -1.182 61.184 62.300 0.109 0.000 1.052 74 V CB 2.419 34.327 31.823 0.141 0.000 1.123 74 V HN 0.010 nan 8.190 nan 0.000 0.454 75 E N 0.347 120.659 120.200 0.187 0.000 2.274 75 E HA 0.315 4.665 4.350 0.001 0.000 0.269 75 E C -2.106 174.658 176.600 0.273 0.000 0.891 75 E CA -0.705 55.799 56.400 0.174 0.000 0.784 75 E CB 1.957 31.686 29.700 0.047 0.000 1.225 75 E HN 0.794 nan 8.360 nan 0.000 0.412 76 Y N 5.921 126.319 120.300 0.163 0.000 2.544 76 Y HA 0.110 4.660 4.550 0.000 0.000 0.330 76 Y C 0.793 176.653 175.900 -0.066 0.000 1.136 76 Y CA 0.554 58.653 58.100 -0.002 0.000 1.417 76 Y CB 0.488 38.936 38.460 -0.020 0.000 1.229 76 Y HN 0.616 nan 8.280 nan 0.000 0.532 77 I N 2.705 122.866 120.570 -0.683 0.000 4.240 77 I HA 0.671 4.841 4.170 0.001 0.000 0.331 77 I C 0.701 176.440 176.117 -0.629 0.000 1.381 77 I CA 0.380 61.383 61.300 -0.496 0.000 1.136 77 I CB 0.172 38.020 38.000 -0.253 0.000 1.137 77 I HN 0.766 nan 8.210 nan 0.000 0.411 78 G N 2.498 110.593 108.800 -1.175 0.000 2.265 78 G HA2 0.087 4.048 3.960 0.001 0.000 0.246 78 G HA3 0.087 4.048 3.960 0.001 0.000 0.246 78 G C -1.018 173.673 174.900 -0.349 0.000 1.299 78 G CA -0.384 44.315 45.100 -0.668 0.000 1.117 78 G HN 0.663 nan 8.290 nan 0.000 0.485 79 R N -0.368 120.072 120.500 -0.100 0.000 2.795 79 R HA 0.862 5.202 4.340 0.001 0.000 0.268 79 R C -0.621 175.656 176.300 -0.038 0.000 1.041 79 R CA -0.412 55.684 56.100 -0.007 0.000 0.927 79 R CB 1.939 32.289 30.300 0.084 0.000 1.235 79 R HN 1.352 nan 8.270 nan 0.000 0.463 80 K N 0.000 120.375 120.400 -0.042 0.000 0.000 80 K HA 0.000 4.320 4.320 0.001 0.000 0.000 80 K CA 0.000 56.267 56.287 -0.033 0.000 0.000 80 K CB 0.000 32.486 32.500 -0.023 0.000 0.000 80 K HN 0.000 nan 8.250 nan 0.000 0.000