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 2vrr_1_B DATA FIRST_RESID 19 DATA SEQUENCE MEYIKLKVIG QDSSEIHFKV KMTTHLKKLK ESYCQRQGVP MNSLRFLFEG DATA SEQUENCE QRIADNHTPK ELGMEEEDVI EVYQEQTGG 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.305 176.300 0.009 0.000 1.140 19 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 19 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 20 E N -0.072 120.147 120.200 0.031 0.000 2.122 20 E HA 0.026 4.376 4.350 0.000 0.000 0.190 20 E C -0.586 175.909 176.600 -0.175 0.000 0.977 20 E CA 0.990 57.368 56.400 -0.037 0.000 0.820 20 E CB 0.635 30.366 29.700 0.053 0.000 0.770 20 E HN 0.420 nan 8.360 nan 0.000 0.462 21 Y N 0.632 120.933 120.300 0.002 0.000 2.393 21 Y HA 0.381 4.931 4.550 0.000 0.000 0.341 21 Y C 0.024 175.925 175.900 0.002 0.000 0.988 21 Y CA -1.086 57.017 58.100 0.005 0.000 1.078 21 Y CB 1.488 39.956 38.460 0.013 0.000 1.203 21 Y HN 0.002 nan 8.280 nan 0.000 0.453 22 I N -0.015 120.626 120.570 0.118 0.000 2.530 22 I HA 0.594 4.764 4.170 0.000 0.000 0.297 22 I C -0.744 175.422 176.117 0.082 0.000 1.011 22 I CA -1.313 60.026 61.300 0.065 0.000 1.107 22 I CB 1.995 39.995 38.000 0.000 0.000 1.285 22 I HN 0.430 nan 8.210 nan 0.000 0.436 23 K N 6.043 126.477 120.400 0.056 0.000 2.276 23 K HA 0.542 4.862 4.320 0.000 0.000 0.285 23 K C -1.355 175.243 176.600 -0.002 0.000 1.062 23 K CA -0.430 55.883 56.287 0.044 0.000 0.918 23 K CB 0.765 33.281 32.500 0.027 0.000 1.055 23 K HN 0.695 nan 8.250 nan 0.000 0.477 24 L N 4.119 125.360 121.223 0.029 0.000 2.331 24 L HA 0.451 4.791 4.340 0.000 0.000 0.275 24 L C -0.367 176.506 176.870 0.005 0.000 1.022 24 L CA -0.842 54.004 54.840 0.010 0.000 0.812 24 L CB 1.758 43.833 42.059 0.026 0.000 1.257 24 L HN 0.602 nan 8.230 nan 0.000 0.435 25 K N 2.456 122.829 120.400 -0.045 0.000 2.483 25 K HA 0.507 4.827 4.320 0.000 0.000 0.256 25 K C -1.618 175.023 176.600 0.069 0.000 0.961 25 K CA -0.513 55.710 56.287 -0.107 0.000 0.873 25 K CB 1.677 34.016 32.500 -0.269 0.000 1.107 25 K HN 0.351 nan 8.250 nan 0.000 0.432 26 V N 6.583 126.611 119.914 0.190 0.000 2.370 26 V HA 0.408 4.528 4.120 0.000 0.000 0.279 26 V C -0.030 176.111 176.094 0.077 0.000 1.029 26 V CA -0.585 61.771 62.300 0.093 0.000 0.870 26 V CB 0.911 32.742 31.823 0.014 0.000 0.984 26 V HN 0.695 nan 8.190 nan 0.000 0.451 27 I N 3.881 124.441 120.570 -0.016 0.000 2.509 27 I HA 0.688 4.858 4.170 0.000 0.000 0.293 27 I C 0.745 176.798 176.117 -0.107 0.000 1.020 27 I CA -0.337 60.960 61.300 -0.005 0.000 1.088 27 I CB 2.087 40.088 38.000 0.001 0.000 1.267 27 I HN 0.691 nan 8.210 nan 0.000 0.430 28 G N 2.504 111.274 108.800 -0.050 0.000 2.705 28 G HA2 0.261 4.221 3.960 0.000 0.000 0.299 28 G HA3 0.261 4.221 3.960 0.000 0.000 0.299 28 G C 0.228 175.060 174.900 -0.113 0.000 1.315 28 G CA -0.199 44.832 45.100 -0.114 0.000 1.045 28 G HN 0.558 nan 8.290 nan 0.000 0.517 29 Q N -0.276 119.451 119.800 -0.121 0.000 2.135 29 Q HA -0.150 4.191 4.340 0.000 0.000 0.204 29 Q C 1.914 177.898 176.000 -0.028 0.000 0.981 29 Q CA 2.479 58.238 55.803 -0.073 0.000 0.856 29 Q CB -0.127 28.587 28.738 -0.041 0.000 0.902 29 Q HN 0.665 nan 8.270 nan 0.000 0.425 30 D N -1.698 118.695 120.400 -0.012 0.000 2.378 30 D HA -0.027 4.613 4.640 0.000 0.000 0.227 30 D C 0.144 176.448 176.300 0.008 0.000 1.012 30 D CA 0.917 54.918 54.000 0.003 0.000 0.905 30 D CB -0.131 40.675 40.800 0.009 0.000 0.895 30 D HN 0.151 nan 8.370 nan 0.000 0.532 31 S N -1.651 114.053 115.700 0.006 0.000 3.171 31 S HA -0.199 4.272 4.470 0.000 0.000 0.279 31 S C 0.363 174.984 174.600 0.034 0.000 1.294 31 S CA 0.652 58.862 58.200 0.016 0.000 1.077 31 S CB -2.172 61.037 63.200 0.014 0.000 1.298 31 S HN 0.804 nan 8.310 nan 0.000 0.666 32 S N 1.125 116.851 115.700 0.042 0.000 2.576 32 S HA 0.558 5.029 4.470 0.000 0.000 0.276 32 S C -0.295 174.367 174.600 0.104 0.000 1.339 32 S CA -0.445 57.792 58.200 0.060 0.000 1.039 32 S CB 1.005 64.241 63.200 0.060 0.000 0.902 32 S HN 0.411 nan 8.310 nan 0.000 0.516 33 E N 1.325 121.594 120.200 0.115 0.000 2.266 33 E HA 0.606 4.956 4.350 0.000 0.000 0.268 33 E C -0.945 175.772 176.600 0.194 0.000 0.879 33 E CA -0.690 55.828 56.400 0.197 0.000 0.762 33 E CB 1.884 31.742 29.700 0.263 0.000 1.199 33 E HN 0.618 nan 8.360 nan 0.000 0.422 34 I N 1.561 122.329 120.570 0.330 0.000 2.545 34 I HA 0.342 4.513 4.170 0.000 0.000 0.292 34 I C -0.453 175.801 176.117 0.230 0.000 1.040 34 I CA -0.776 60.637 61.300 0.188 0.000 1.068 34 I CB 1.798 39.912 38.000 0.190 0.000 1.251 34 I HN 0.410 nan 8.210 nan 0.000 0.424 35 H N 5.251 124.129 119.070 -0.320 0.000 2.466 35 H HA 0.526 5.082 4.556 0.000 0.000 0.338 35 H C -1.402 173.650 175.328 -0.460 0.000 1.091 35 H CA -0.622 55.297 56.048 -0.214 0.000 1.207 35 H CB 2.014 31.715 29.762 -0.102 0.000 1.466 35 H HN 0.329 nan 8.280 nan 0.000 0.493 36 F N 1.490 121.527 119.950 0.145 0.000 2.532 36 F HA 0.328 4.855 4.527 -0.000 0.000 0.321 36 F C 0.185 176.034 175.800 0.082 0.000 1.089 36 F CA -0.928 57.135 58.000 0.104 0.000 0.926 36 F CB 1.823 40.874 39.000 0.084 0.000 1.168 36 F HN 0.225 nan 8.300 nan 0.000 0.459 37 K N 3.163 123.708 120.400 0.243 0.000 2.281 37 K HA 0.622 4.942 4.320 0.000 0.000 0.272 37 K C -1.144 175.648 176.600 0.320 0.000 1.048 37 K CA -0.575 55.844 56.287 0.220 0.000 0.898 37 K CB 1.450 34.017 32.500 0.112 0.000 1.128 37 K HN 0.523 nan 8.250 nan 0.000 0.460 38 V N -0.052 120.035 119.914 0.288 0.000 2.876 38 V HA 0.491 4.611 4.120 0.000 0.000 0.312 38 V C -0.508 175.581 176.094 -0.008 0.000 1.085 38 V CA -1.274 61.134 62.300 0.181 0.000 0.945 38 V CB 1.750 33.610 31.823 0.062 0.000 1.017 38 V HN 0.547 nan 8.190 nan 0.000 0.428 39 K N 3.061 123.302 120.400 -0.265 0.000 2.295 39 K HA 0.350 4.670 4.320 0.000 0.000 0.270 39 K C 0.959 177.433 176.600 -0.211 0.000 1.011 39 K CA -0.654 55.358 56.287 -0.459 0.000 0.953 39 K CB 0.891 33.090 32.500 -0.502 0.000 0.956 39 K HN 0.662 nan 8.250 nan 0.000 0.477 40 M N 1.105 120.596 119.600 -0.182 0.000 2.358 40 M HA -0.109 4.371 4.480 0.000 0.000 0.264 40 M C 1.579 177.829 176.300 -0.082 0.000 1.064 40 M CA 1.607 56.839 55.300 -0.113 0.000 1.093 40 M CB -0.956 31.588 32.600 -0.094 0.000 1.401 40 M HN 0.604 nan 8.290 nan 0.000 0.440 41 T N 0.371 114.869 114.554 -0.093 0.000 3.035 41 T HA 0.014 4.364 4.350 0.000 0.000 0.259 41 T C 0.699 175.393 174.700 -0.009 0.000 1.078 41 T CA 0.608 62.677 62.100 -0.052 0.000 1.132 41 T CB 0.140 68.961 68.868 -0.078 0.000 0.900 41 T HN 0.316 nan 8.240 nan 0.000 0.480 42 T N 1.991 116.525 114.554 -0.034 0.000 2.869 42 T HA 0.198 4.549 4.350 0.000 0.000 0.295 42 T C -0.122 174.630 174.700 0.087 0.000 0.987 42 T CA -0.369 61.730 62.100 -0.001 0.000 1.109 42 T CB 0.411 69.255 68.868 -0.040 0.000 0.932 42 T HN 0.364 nan 8.240 nan 0.000 0.518 43 H N 2.305 121.341 119.070 -0.057 0.000 3.034 43 H HA 0.013 4.569 4.556 0.000 0.000 0.324 43 H C 1.015 176.293 175.328 -0.083 0.000 1.015 43 H CA -0.415 55.599 56.048 -0.057 0.000 1.429 43 H CB 0.611 30.342 29.762 -0.052 0.000 1.429 43 H HN 0.493 nan 8.280 nan 0.000 0.585 44 L N 3.600 124.815 121.223 -0.013 0.000 2.551 44 L HA -0.130 4.210 4.340 0.000 0.000 0.228 44 L C 2.530 179.299 176.870 -0.169 0.000 1.153 44 L CA 0.579 55.353 54.840 -0.110 0.000 0.851 44 L CB -0.221 41.760 42.059 -0.130 0.000 0.959 44 L HN 0.625 nan 8.230 nan 0.000 0.451 45 K N 0.440 120.781 120.400 -0.098 0.000 2.089 45 K HA -0.238 4.082 4.320 0.000 0.000 0.210 45 K C 1.998 178.524 176.600 -0.124 0.000 1.048 45 K CA 1.372 57.596 56.287 -0.105 0.000 0.926 45 K CB 0.174 32.659 32.500 -0.024 0.000 0.714 45 K HN 0.075 nan 8.250 nan 0.000 0.448 46 K N 0.798 121.143 120.400 -0.091 0.000 2.097 46 K HA -0.145 4.175 4.320 0.000 0.000 0.206 46 K C 2.139 178.643 176.600 -0.160 0.000 1.049 46 K CA 1.133 57.370 56.287 -0.083 0.000 0.933 46 K CB -0.465 32.012 32.500 -0.038 0.000 0.717 46 K HN 0.322 nan 8.250 nan 0.000 0.442 47 L N 1.381 122.439 121.223 -0.274 0.000 2.072 47 L HA -0.140 4.200 4.340 0.000 0.000 0.205 47 L C 2.217 178.732 176.870 -0.593 0.000 1.079 47 L CA 1.482 56.007 54.840 -0.526 0.000 0.752 47 L CB -0.113 41.614 42.059 -0.553 0.000 0.906 47 L HN 0.040 nan 8.230 nan 0.000 0.436 48 K N -0.191 119.849 120.400 -0.600 0.000 2.032 48 K HA -0.283 4.037 4.320 0.000 0.000 0.209 48 K C 2.016 178.494 176.600 -0.204 0.000 1.048 48 K CA 2.061 57.902 56.287 -0.742 0.000 0.927 48 K CB -0.298 31.770 32.500 -0.719 0.000 0.712 48 K HN 0.472 nan 8.250 nan 0.000 0.441 49 E N 0.934 121.056 120.200 -0.129 0.000 2.058 49 E HA -0.174 4.176 4.350 0.000 0.000 0.194 49 E C 1.970 178.594 176.600 0.039 0.000 0.997 49 E CA 1.625 58.018 56.400 -0.012 0.000 0.801 49 E CB 0.110 29.802 29.700 -0.014 0.000 0.746 49 E HN 0.129 nan 8.360 nan 0.000 0.450 50 S N -0.251 115.460 115.700 0.019 0.000 2.370 50 S HA -0.197 4.273 4.470 0.000 0.000 0.226 50 S C 1.633 176.367 174.600 0.222 0.000 1.033 50 S CA 1.311 59.588 58.200 0.128 0.000 1.011 50 S CB -0.548 62.785 63.200 0.221 0.000 0.852 50 S HN 0.423 nan 8.310 nan 0.000 0.457 51 Y N 1.609 121.979 120.300 0.117 0.000 2.145 51 Y HA -0.254 4.297 4.550 0.001 0.000 0.286 51 Y C 2.659 178.710 175.900 0.253 0.000 1.145 51 Y CA 1.027 59.307 58.100 0.300 0.000 1.148 51 Y CB -0.821 37.865 38.460 0.377 0.000 0.981 51 Y HN 0.260 nan 8.280 nan 0.000 0.507 52 C N 0.362 119.851 119.300 0.315 0.000 2.401 52 C HA -0.267 4.193 4.460 0.000 0.000 0.276 52 C C 2.638 177.665 174.990 0.061 0.000 1.233 52 C CA 1.579 60.709 59.018 0.186 0.000 1.753 52 C CB -1.277 26.590 27.740 0.212 0.000 2.029 52 C HN 0.633 nan 8.230 nan 0.000 0.478 53 Q N 0.044 119.882 119.800 0.063 0.000 2.084 53 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 53 Q C 2.381 178.378 176.000 -0.005 0.000 0.978 53 Q CA 1.566 57.390 55.803 0.034 0.000 0.844 53 Q CB -0.178 28.590 28.738 0.050 0.000 0.898 53 Q HN 0.643 nan 8.270 nan 0.000 0.426 54 R N -0.028 120.451 120.500 -0.036 0.000 2.189 54 R HA -0.092 4.248 4.340 0.000 0.000 0.223 54 R C 1.898 178.118 176.300 -0.134 0.000 1.092 54 R CA 0.868 56.916 56.100 -0.086 0.000 0.989 54 R CB 0.141 30.377 30.300 -0.106 0.000 0.876 54 R HN 0.205 nan 8.270 nan 0.000 0.457 55 Q N -0.885 118.814 119.800 -0.169 0.000 2.408 55 Q HA 0.156 4.496 4.340 0.000 0.000 0.205 55 Q C 0.929 176.902 176.000 -0.046 0.000 0.919 55 Q CA 0.838 56.566 55.803 -0.125 0.000 0.932 55 Q CB 0.942 29.591 28.738 -0.148 0.000 1.058 55 Q HN 0.459 nan 8.270 nan 0.000 0.517 56 G N 1.389 110.175 108.800 -0.025 0.000 2.198 56 G HA2 -0.232 3.729 3.960 0.000 0.000 0.257 56 G HA3 -0.232 3.729 3.960 0.000 0.000 0.257 56 G C 0.166 175.073 174.900 0.011 0.000 1.042 56 G CA 0.481 45.578 45.100 -0.003 0.000 0.791 56 G HN 0.344 nan 8.290 nan 0.000 0.502 57 V N -3.734 116.194 119.914 0.024 0.000 2.914 57 V HA 0.937 5.057 4.120 0.000 0.000 0.314 57 V C -2.092 174.036 176.094 0.056 0.000 1.084 57 V CA -2.908 59.415 62.300 0.039 0.000 0.963 57 V CB 2.136 33.987 31.823 0.046 0.000 1.025 57 V HN 0.043 nan 8.190 nan 0.000 0.432 58 P HA 0.302 nan 4.420 nan 0.000 0.271 58 P C 0.928 178.280 177.300 0.087 0.000 1.233 58 P CA -0.227 62.909 63.100 0.060 0.000 0.789 58 P CB 0.446 32.174 31.700 0.047 0.000 0.951 59 M N 1.143 120.795 119.600 0.087 0.000 2.175 59 M HA -0.132 4.348 4.480 0.000 0.000 0.264 59 M C 1.457 177.828 176.300 0.119 0.000 1.063 59 M CA 1.610 56.979 55.300 0.115 0.000 1.119 59 M CB -0.783 31.865 32.600 0.080 0.000 1.377 59 M HN 0.439 nan 8.290 nan 0.000 0.415 60 N N 0.214 118.964 118.700 0.083 0.000 2.609 60 N HA -0.094 4.646 4.740 0.000 0.000 0.190 60 N C 1.062 176.617 175.510 0.075 0.000 1.157 60 N CA 1.432 54.526 53.050 0.073 0.000 0.918 60 N CB -0.539 37.977 38.487 0.049 0.000 0.978 60 N HN 0.336 nan 8.380 nan 0.000 0.448 61 S N -1.051 114.700 115.700 0.085 0.000 2.511 61 S HA 0.283 4.753 4.470 0.000 0.000 0.214 61 S C 0.497 175.141 174.600 0.073 0.000 0.997 61 S CA -0.575 57.666 58.200 0.070 0.000 0.908 61 S CB 0.114 63.350 63.200 0.061 0.000 0.803 61 S HN 0.167 nan 8.310 nan 0.000 0.504 62 L N 2.255 123.540 121.223 0.102 0.000 2.354 62 L HA 0.646 4.986 4.340 0.000 0.000 0.269 62 L C -0.292 176.623 176.870 0.076 0.000 1.005 62 L CA -1.105 53.761 54.840 0.043 0.000 0.819 62 L CB 2.098 44.155 42.059 -0.004 0.000 1.311 62 L HN 0.258 nan 8.230 nan 0.000 0.423 63 R N 0.972 121.457 120.500 -0.025 0.000 2.670 63 R HA 0.725 5.065 4.340 0.000 0.000 0.289 63 R C -1.855 174.411 176.300 -0.056 0.000 0.965 63 R CA -0.642 55.514 56.100 0.093 0.000 0.899 63 R CB 1.681 32.041 30.300 0.100 0.000 1.173 63 R HN 0.200 nan 8.270 nan 0.000 0.456 64 F N 2.309 122.309 119.950 0.083 0.000 2.482 64 F HA 0.475 5.002 4.527 -0.000 0.000 0.331 64 F C -0.740 175.125 175.800 0.107 0.000 1.115 64 F CA -1.095 56.941 58.000 0.060 0.000 0.955 64 F CB 1.809 40.801 39.000 -0.014 0.000 1.136 64 F HN 0.233 nan 8.300 nan 0.000 0.452 65 L N 3.978 125.370 121.223 0.282 0.000 2.362 65 L HA 0.542 4.882 4.340 0.000 0.000 0.271 65 L C -1.120 175.910 176.870 0.267 0.000 1.002 65 L CA -0.896 54.089 54.840 0.240 0.000 0.818 65 L CB 1.697 43.880 42.059 0.206 0.000 1.298 65 L HN 0.468 nan 8.230 nan 0.000 0.420 66 F N 1.949 121.939 119.950 0.068 0.000 2.529 66 F HA 0.416 4.943 4.527 0.000 0.000 0.320 66 F C 0.631 176.439 175.800 0.015 0.000 1.118 66 F CA -0.821 57.197 58.000 0.031 0.000 0.915 66 F CB 1.191 40.193 39.000 0.003 0.000 1.161 66 F HN 0.783 nan 8.300 nan 0.000 0.445 67 E N 3.765 123.536 120.200 -0.715 0.000 2.365 67 E HA -0.260 4.090 4.350 0.000 0.000 0.237 67 E C 1.111 177.574 176.600 -0.229 0.000 1.238 67 E CA 0.860 56.942 56.400 -0.531 0.000 0.718 67 E CB -1.556 27.727 29.700 -0.696 0.000 1.218 67 E HN 1.334 nan 8.360 nan 0.000 0.387 68 G N -0.688 108.046 108.800 -0.109 0.000 2.184 68 G HA2 -0.328 3.632 3.960 0.000 0.000 0.264 68 G HA3 -0.328 3.632 3.960 0.000 0.000 0.264 68 G C 0.042 174.930 174.900 -0.020 0.000 0.975 68 G CA 0.591 45.665 45.100 -0.045 0.000 0.642 68 G HN 0.222 nan 8.290 nan 0.000 0.536 69 Q N -0.173 119.626 119.800 -0.001 0.000 2.309 69 Q HA 0.454 4.795 4.340 0.000 0.000 0.264 69 Q C 0.428 176.492 176.000 0.106 0.000 1.008 69 Q CA -0.897 54.930 55.803 0.040 0.000 0.853 69 Q CB 1.490 30.247 28.738 0.032 0.000 1.314 69 Q HN 0.461 nan 8.270 nan 0.000 0.448 70 R N 2.219 122.784 120.500 0.109 0.000 2.538 70 R HA 0.101 4.441 4.340 0.000 0.000 0.282 70 R C -0.289 176.142 176.300 0.217 0.000 1.009 70 R CA 0.151 56.338 56.100 0.144 0.000 1.063 70 R CB 0.207 30.567 30.300 0.100 0.000 0.945 70 R HN 0.554 nan 8.270 nan 0.000 0.414 71 I N 4.597 125.306 120.570 0.231 0.000 2.301 71 I HA 0.153 4.323 4.170 0.000 0.000 0.292 71 I C 0.755 176.956 176.117 0.139 0.000 1.046 71 I CA -0.337 61.122 61.300 0.265 0.000 1.282 71 I CB 1.285 39.387 38.000 0.169 0.000 1.409 71 I HN 0.645 nan 8.210 nan 0.000 0.484 72 A N 4.651 127.492 122.820 0.036 0.000 2.406 72 A HA 0.084 4.404 4.320 0.000 0.000 0.243 72 A C 0.996 178.475 177.584 -0.175 0.000 1.082 72 A CA -0.273 51.632 52.037 -0.220 0.000 0.786 72 A CB 0.254 18.903 19.000 -0.584 0.000 1.029 72 A HN 0.748 nan 8.150 nan 0.000 0.495 73 D N 0.541 120.847 120.400 -0.156 0.000 2.133 73 D HA -0.155 4.485 4.640 0.000 0.000 0.195 73 D C 1.116 177.303 176.300 -0.189 0.000 0.997 73 D CA 2.142 56.067 54.000 -0.126 0.000 0.840 73 D CB -0.079 40.676 40.800 -0.075 0.000 0.947 73 D HN 0.728 nan 8.370 nan 0.000 0.452 74 N N -0.537 117.965 118.700 -0.330 0.000 2.276 74 N HA -0.048 4.693 4.740 0.000 0.000 0.212 74 N C -0.292 174.900 175.510 -0.530 0.000 1.127 74 N CA -0.102 52.526 53.050 -0.703 0.000 0.834 74 N CB -0.834 37.304 38.487 -0.581 0.000 1.014 74 N HN 0.275 nan 8.380 nan 0.000 0.491 75 H N 0.387 119.289 119.070 -0.280 0.000 2.629 75 H HA 0.266 4.822 4.556 0.000 0.000 0.357 75 H C 0.493 175.717 175.328 -0.173 0.000 1.121 75 H CA -0.028 55.910 56.048 -0.183 0.000 1.406 75 H CB 0.910 30.611 29.762 -0.103 0.000 1.456 75 H HN 0.212 nan 8.280 nan 0.000 0.579 76 T N 0.091 114.656 114.554 0.017 0.000 2.908 76 T HA 0.187 4.537 4.350 0.000 0.000 0.290 76 T C -2.176 172.477 174.700 -0.079 0.000 1.034 76 T CA -2.381 59.706 62.100 -0.022 0.000 1.010 76 T CB 1.983 70.855 68.868 0.007 0.000 1.068 76 T HN 0.255 nan 8.240 nan 0.000 0.481 77 P HA -0.088 nan 4.420 nan 0.000 0.217 77 P C 1.455 178.676 177.300 -0.131 0.000 1.148 77 P CA 0.949 63.949 63.100 -0.167 0.000 0.828 77 P CB 0.160 31.766 31.700 -0.157 0.000 0.783 78 K N 0.432 120.782 120.400 -0.085 0.000 2.002 78 K HA -0.206 4.114 4.320 0.000 0.000 0.209 78 K C 1.981 178.551 176.600 -0.050 0.000 1.048 78 K CA 1.622 57.875 56.287 -0.058 0.000 0.930 78 K CB -0.360 32.115 32.500 -0.040 0.000 0.714 78 K HN 0.050 nan 8.250 nan 0.000 0.438 79 E N 0.381 120.552 120.200 -0.049 0.000 2.070 79 E HA -0.209 4.142 4.350 0.000 0.000 0.197 79 E C 1.857 178.409 176.600 -0.080 0.000 1.004 79 E CA 1.624 57.994 56.400 -0.049 0.000 0.805 79 E CB -0.081 29.599 29.700 -0.032 0.000 0.744 79 E HN 0.359 nan 8.360 nan 0.000 0.451 80 L N -0.742 120.407 121.223 -0.123 0.000 2.591 80 L HA 0.158 4.498 4.340 0.000 0.000 0.228 80 L C 1.250 178.151 176.870 0.052 0.000 1.133 80 L CA 0.300 55.095 54.840 -0.075 0.000 0.880 80 L CB -0.009 41.972 42.059 -0.129 0.000 1.033 80 L HN 0.290 nan 8.230 nan 0.000 0.450 81 G N 0.629 109.422 108.800 -0.012 0.000 2.176 81 G HA2 -0.294 3.666 3.960 0.000 0.000 0.252 81 G HA3 -0.294 3.666 3.960 0.000 0.000 0.252 81 G C 0.214 175.123 174.900 0.015 0.000 1.024 81 G CA 0.023 45.139 45.100 0.026 0.000 0.755 81 G HN 0.249 nan 8.290 nan 0.000 0.507 82 M N -0.324 119.187 119.600 -0.148 0.000 2.202 82 M HA 0.561 5.041 4.480 0.000 0.000 0.316 82 M C 0.749 176.983 176.300 -0.111 0.000 1.138 82 M CA 0.431 55.569 55.300 -0.270 0.000 1.151 82 M CB 0.615 32.885 32.600 -0.552 0.000 1.422 82 M HN 0.319 nan 8.290 nan 0.000 0.471 83 E N -0.170 119.985 120.200 -0.076 0.000 2.456 83 E HA 0.252 4.602 4.350 0.000 0.000 0.276 83 E C -1.479 175.107 176.600 -0.023 0.000 0.981 83 E CA -1.023 55.362 56.400 -0.024 0.000 0.814 83 E CB 1.269 30.980 29.700 0.018 0.000 1.382 83 E HN 0.456 nan 8.360 nan 0.000 0.459 84 E N 1.920 122.118 120.200 -0.004 0.000 2.608 84 E HA -0.157 4.194 4.350 0.000 0.000 0.259 84 E C -0.257 176.343 176.600 -0.000 0.000 0.951 84 E CA 1.173 57.575 56.400 0.003 0.000 0.945 84 E CB -0.118 29.591 29.700 0.014 0.000 0.916 84 E HN 0.588 nan 8.360 nan 0.000 0.477 85 E N 0.805 120.995 120.200 -0.016 0.000 3.065 85 E HA -0.346 4.004 4.350 0.000 0.000 0.277 85 E C -0.607 175.985 176.600 -0.012 0.000 1.008 85 E CA 0.909 57.288 56.400 -0.036 0.000 0.864 85 E CB -1.614 28.073 29.700 -0.021 0.000 1.439 85 E HN 0.482 nan 8.360 nan 0.000 0.445 86 D N 0.503 120.907 120.400 0.007 0.000 2.419 86 D HA 0.187 4.827 4.640 0.000 0.000 0.236 86 D C -0.085 176.253 176.300 0.063 0.000 1.165 86 D CA 0.171 54.214 54.000 0.072 0.000 0.882 86 D CB 1.250 42.084 40.800 0.057 0.000 1.201 86 D HN 0.070 nan 8.370 nan 0.000 0.443 87 V N 3.152 123.154 119.914 0.146 0.000 2.435 87 V HA 0.369 4.489 4.120 0.000 0.000 0.290 87 V C 0.399 176.616 176.094 0.204 0.000 1.030 87 V CA -0.636 61.735 62.300 0.118 0.000 0.881 87 V CB 1.468 33.341 31.823 0.083 0.000 0.983 87 V HN 0.314 nan 8.190 nan 0.000 0.445 88 I N 4.062 124.713 120.570 0.135 0.000 2.378 88 I HA 0.405 4.576 4.170 0.000 0.000 0.291 88 I C 0.122 176.276 176.117 0.062 0.000 0.992 88 I CA -0.381 61.013 61.300 0.158 0.000 1.154 88 I CB 1.585 39.668 38.000 0.138 0.000 1.315 88 I HN 0.603 nan 8.210 nan 0.000 0.448 89 E N 5.073 125.305 120.200 0.053 0.000 2.197 89 E HA 0.405 4.756 4.350 0.000 0.000 0.281 89 E C -1.067 175.403 176.600 -0.216 0.000 0.995 89 E CA -0.525 55.809 56.400 -0.109 0.000 0.808 89 E CB 2.921 32.577 29.700 -0.074 0.000 1.093 89 E HN 0.266 nan 8.360 nan 0.000 0.394 90 V N 4.837 124.461 119.914 -0.484 0.000 2.513 90 V HA 0.456 4.576 4.120 0.000 0.000 0.299 90 V C -1.644 174.072 176.094 -0.629 0.000 1.035 90 V CA -0.381 61.541 62.300 -0.631 0.000 0.889 90 V CB 0.647 31.936 31.823 -0.891 0.000 0.988 90 V HN 0.562 nan 8.190 nan 0.000 0.440 91 Y N 2.998 123.143 120.300 -0.259 0.000 2.545 91 Y HA 0.476 5.026 4.550 0.000 0.000 0.348 91 Y C 0.240 176.069 175.900 -0.118 0.000 1.002 91 Y CA -0.796 57.224 58.100 -0.134 0.000 1.039 91 Y CB 1.799 40.207 38.460 -0.087 0.000 1.271 91 Y HN 0.496 nan 8.280 nan 0.000 0.467 92 Q N 2.239 122.097 119.800 0.097 0.000 2.311 92 Q HA 0.040 4.380 4.340 0.000 0.000 0.272 92 Q C -0.460 175.578 176.000 0.064 0.000 1.012 92 Q CA -0.158 55.682 55.803 0.062 0.000 0.891 92 Q CB 0.637 29.408 28.738 0.054 0.000 1.201 92 Q HN 0.486 nan 8.270 nan 0.000 0.391 93 E N 2.764 122.992 120.200 0.047 0.000 2.480 93 E HA -0.176 4.174 4.350 0.000 0.000 0.258 93 E C 0.423 177.038 176.600 0.025 0.000 0.984 93 E CA 0.664 57.085 56.400 0.036 0.000 0.930 93 E CB 0.987 30.710 29.700 0.039 0.000 0.936 93 E HN 0.767 nan 8.360 nan 0.000 0.466 94 Q N 0.961 120.768 119.800 0.012 0.000 7.688 94 Q HA -0.182 4.158 4.340 0.000 0.000 0.359 94 Q C -0.257 175.743 176.000 0.001 0.000 1.194 94 Q CA 1.091 56.897 55.803 0.005 0.000 0.523 94 Q CB -1.206 27.538 28.738 0.012 0.000 0.159 94 Q HN 0.669 nan 8.270 nan 0.000 0.872 95 T N -0.367 114.194 114.554 0.011 0.000 2.909 95 T HA 0.694 5.044 4.350 0.000 0.000 0.289 95 T C 0.599 175.312 174.700 0.021 0.000 1.005 95 T CA 0.053 62.167 62.100 0.024 0.000 1.084 95 T CB 1.651 70.541 68.868 0.037 0.000 0.975 95 T HN 0.560 nan 8.240 nan 0.000 0.509 96 G N 0.065 108.880 108.800 0.025 0.000 3.286 96 G HA2 0.847 4.807 3.960 0.000 0.000 0.166 96 G HA3 0.847 4.807 3.960 0.000 0.000 0.166 96 G C 0.181 175.093 174.900 0.021 0.000 1.155 96 G CA -0.538 44.575 45.100 0.021 0.000 0.871 96 G HN 1.647 nan 8.290 nan 0.000 0.637 97 G N 0.000 108.813 108.800 0.022 0.000 5.446 97 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 97 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 97 G CA 0.000 45.116 45.100 0.027 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925