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 2iyd_1_B DATA FIRST_RESID 14 DATA SEQUENCE NDHINLKVAG QDGSVVQFKI KRHTPLSKLM KAYCERQGLS MRQIRFRFDG DATA SEQUENCE QPINETDTPA QLEMEDEDTI DVFQQQTGG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 14 N C 0.000 175.500 175.510 -0.016 0.000 1.280 14 N CA 0.000 53.065 53.050 0.025 0.000 0.885 14 N CB 0.000 38.534 38.487 0.078 0.000 1.341 15 D N 0.035 120.403 120.400 -0.053 0.000 2.349 15 D HA 0.029 4.669 4.640 0.000 0.000 0.239 15 D C -0.032 176.177 176.300 -0.152 0.000 1.315 15 D CA 0.623 54.549 54.000 -0.123 0.000 0.937 15 D CB 0.603 41.392 40.800 -0.019 0.000 1.133 15 D HN 0.351 nan 8.370 nan 0.000 0.489 16 H N -1.030 118.048 119.070 0.014 0.000 2.615 16 H HA 0.425 4.981 4.556 0.000 0.000 0.363 16 H C -0.261 175.063 175.328 -0.006 0.000 1.148 16 H CA -0.323 55.728 56.048 0.005 0.000 1.401 16 H CB 0.641 30.410 29.762 0.012 0.000 1.461 16 H HN 0.252 nan 8.280 nan 0.000 0.588 17 I N -1.402 119.235 120.570 0.112 0.000 2.934 17 I HA 0.384 4.554 4.170 0.000 0.000 0.306 17 I C -0.602 175.546 176.117 0.053 0.000 1.110 17 I CA -0.834 60.496 61.300 0.050 0.000 1.019 17 I CB 2.026 40.020 38.000 -0.009 0.000 1.227 17 I HN 0.470 nan 8.210 nan 0.000 0.434 18 N N 3.348 122.072 118.700 0.039 0.000 2.498 18 N HA 0.678 5.418 4.740 0.000 0.000 0.287 18 N C -1.458 174.077 175.510 0.041 0.000 1.097 18 N CA -0.609 52.469 53.050 0.047 0.000 0.973 18 N CB 1.360 39.870 38.487 0.038 0.000 1.153 18 N HN 0.444 nan 8.380 nan 0.000 0.472 19 L N 2.484 123.752 121.223 0.074 0.000 2.439 19 L HA 0.378 4.718 4.340 0.000 0.000 0.270 19 L C -0.722 176.219 176.870 0.119 0.000 0.972 19 L CA -0.702 54.179 54.840 0.069 0.000 0.836 19 L CB 2.037 44.111 42.059 0.025 0.000 1.255 19 L HN 0.320 nan 8.230 nan 0.000 0.404 20 K N 2.972 123.427 120.400 0.092 0.000 2.227 20 K HA 0.556 4.876 4.320 0.000 0.000 0.280 20 K C -0.959 175.698 176.600 0.094 0.000 1.041 20 K CA -0.618 55.727 56.287 0.096 0.000 0.905 20 K CB 2.141 34.684 32.500 0.073 0.000 1.068 20 K HN 0.204 nan 8.250 nan 0.000 0.470 21 V N 2.463 122.445 119.914 0.114 0.000 2.334 21 V HA 0.416 4.536 4.120 0.000 0.000 0.281 21 V C -0.340 175.786 176.094 0.053 0.000 1.016 21 V CA -0.921 61.394 62.300 0.025 0.000 0.832 21 V CB 1.175 32.941 31.823 -0.094 0.000 0.999 21 V HN 0.868 nan 8.190 nan 0.000 0.439 22 A N 3.946 126.772 122.820 0.011 0.000 2.271 22 A HA 0.814 5.134 4.320 0.000 0.000 0.317 22 A C 0.539 178.130 177.584 0.010 0.000 1.245 22 A CA -0.118 51.945 52.037 0.043 0.000 0.857 22 A CB 0.891 19.919 19.000 0.045 0.000 1.175 22 A HN 0.964 nan 8.150 nan 0.000 0.512 23 G N 0.868 109.719 108.800 0.084 0.000 2.539 23 G HA2 0.427 4.387 3.960 0.000 0.000 0.258 23 G HA3 0.427 4.387 3.960 0.000 0.000 0.258 23 G C 0.338 175.279 174.900 0.068 0.000 1.202 23 G CA -0.440 44.704 45.100 0.073 0.000 0.851 23 G HN 0.840 nan 8.290 nan 0.000 0.556 24 Q N 0.121 119.973 119.800 0.087 0.000 2.387 24 Q HA 0.079 4.419 4.340 0.000 0.000 0.211 24 Q C 0.798 176.848 176.000 0.084 0.000 0.952 24 Q CA 0.762 56.639 55.803 0.123 0.000 0.957 24 Q CB 0.262 29.121 28.738 0.202 0.000 1.002 24 Q HN 0.650 nan 8.270 nan 0.000 0.502 25 D N -0.360 120.082 120.400 0.070 0.000 2.369 25 D HA 0.115 4.756 4.640 0.000 0.000 0.211 25 D C 0.710 177.040 176.300 0.050 0.000 1.077 25 D CA 0.204 54.236 54.000 0.053 0.000 0.842 25 D CB -0.087 40.740 40.800 0.046 0.000 0.947 25 D HN 0.239 nan 8.370 nan 0.000 0.509 26 G N 0.953 109.788 108.800 0.059 0.000 2.401 26 G HA2 -0.145 3.815 3.960 0.000 0.000 0.283 26 G HA3 -0.145 3.815 3.960 0.000 0.000 0.283 26 G C -0.106 174.826 174.900 0.052 0.000 1.117 26 G CA 0.234 45.366 45.100 0.053 0.000 1.051 26 G HN 0.831 nan 8.290 nan 0.000 0.510 27 S N -1.285 114.455 115.700 0.068 0.000 2.745 27 S HA 0.627 5.098 4.470 0.000 0.000 0.283 27 S C -0.126 174.534 174.600 0.100 0.000 1.170 27 S CA -0.677 57.566 58.200 0.072 0.000 1.119 27 S CB 2.226 65.466 63.200 0.067 0.000 1.035 27 S HN 1.042 nan 8.310 nan 0.000 0.483 28 V N 3.520 123.478 119.914 0.074 0.000 2.521 28 V HA 0.246 4.366 4.120 0.000 0.000 0.286 28 V C -0.092 176.049 176.094 0.078 0.000 1.034 28 V CA -0.115 62.232 62.300 0.078 0.000 1.045 28 V CB 1.043 32.895 31.823 0.049 0.000 0.974 28 V HN 0.787 nan 8.190 nan 0.000 0.480 29 V N 6.010 126.000 119.914 0.126 0.000 2.349 29 V HA 0.314 4.434 4.120 0.000 0.000 0.284 29 V C 0.097 176.167 176.094 -0.039 0.000 1.014 29 V CA -0.825 61.510 62.300 0.058 0.000 0.826 29 V CB 1.344 33.298 31.823 0.218 0.000 1.009 29 V HN 0.821 nan 8.190 nan 0.000 0.431 30 Q N 3.455 123.167 119.800 -0.147 0.000 2.421 30 Q HA 0.502 4.842 4.340 0.000 0.000 0.255 30 Q C -1.073 174.724 176.000 -0.337 0.000 1.013 30 Q CA 0.443 56.169 55.803 -0.129 0.000 0.895 30 Q CB 1.344 30.025 28.738 -0.095 0.000 1.271 30 Q HN 0.633 nan 8.270 nan 0.000 0.460 31 F N 0.367 120.326 119.950 0.015 0.000 2.604 31 F HA 0.263 4.790 4.527 0.000 0.000 0.316 31 F C -0.025 175.768 175.800 -0.011 0.000 1.136 31 F CA -0.968 57.035 58.000 0.004 0.000 0.989 31 F CB 1.913 40.915 39.000 0.003 0.000 1.258 31 F HN 0.226 nan 8.300 nan 0.000 0.451 32 K N 2.538 123.055 120.400 0.195 0.000 2.118 32 K HA 0.773 5.093 4.320 0.000 0.000 0.264 32 K C -1.413 175.260 176.600 0.123 0.000 1.000 32 K CA -0.385 55.959 56.287 0.096 0.000 0.929 32 K CB 1.321 33.805 32.500 -0.025 0.000 1.021 32 K HN 0.512 nan 8.250 nan 0.000 0.463 33 I N 0.615 121.274 120.570 0.149 0.000 2.771 33 I HA 0.133 4.303 4.170 0.000 0.000 0.291 33 I C -1.471 174.799 176.117 0.254 0.000 1.527 33 I CA -0.439 60.962 61.300 0.169 0.000 1.024 33 I CB 1.729 39.747 38.000 0.029 0.000 1.388 33 I HN 0.461 nan 8.210 nan 0.000 0.447 34 K N 5.276 125.790 120.400 0.192 0.000 2.401 34 K HA 0.213 4.533 4.320 0.000 0.000 0.278 34 K C 0.684 177.262 176.600 -0.037 0.000 1.018 34 K CA -0.138 56.131 56.287 -0.029 0.000 0.981 34 K CB 0.542 33.023 32.500 -0.031 0.000 0.933 34 K HN 0.541 nan 8.250 nan 0.000 0.477 35 R N 2.162 122.606 120.500 -0.094 0.000 2.339 35 R HA -0.039 4.301 4.340 0.000 0.000 0.199 35 R C 0.702 176.765 176.300 -0.395 0.000 1.018 35 R CA 0.959 56.910 56.100 -0.248 0.000 1.036 35 R CB -0.079 30.024 30.300 -0.327 0.000 0.899 35 R HN 0.624 nan 8.270 nan 0.000 0.473 36 H N 0.543 119.567 119.070 -0.076 0.000 3.046 36 H HA 0.098 4.654 4.556 0.000 0.000 0.262 36 H C 0.292 175.581 175.328 -0.065 0.000 1.044 36 H CA 0.563 56.571 56.048 -0.067 0.000 1.209 36 H CB 0.882 30.608 29.762 -0.061 0.000 1.507 36 H HN 0.239 nan 8.280 nan 0.000 0.507 37 T N 1.498 116.068 114.554 0.027 0.000 2.913 37 T HA 0.206 4.556 4.350 0.000 0.000 0.297 37 T C -2.411 172.258 174.700 -0.052 0.000 1.029 37 T CA -1.681 60.414 62.100 -0.008 0.000 1.104 37 T CB 1.801 70.661 68.868 -0.013 0.000 0.964 37 T HN -0.018 nan 8.240 nan 0.000 0.532 38 P HA 0.127 nan 4.420 nan 0.000 0.271 38 P C 0.226 177.452 177.300 -0.123 0.000 1.233 38 P CA -0.493 62.558 63.100 -0.081 0.000 0.789 38 P CB 0.592 32.255 31.700 -0.063 0.000 0.951 39 L N 0.746 121.874 121.223 -0.160 0.000 2.612 39 L HA -0.002 4.338 4.340 0.000 0.000 0.230 39 L C 2.281 178.997 176.870 -0.256 0.000 1.140 39 L CA 0.893 55.590 54.840 -0.239 0.000 0.896 39 L CB -0.888 40.995 42.059 -0.292 0.000 1.065 39 L HN 0.271 nan 8.230 nan 0.000 0.447 40 S N -0.311 115.287 115.700 -0.171 0.000 2.359 40 S HA -0.236 4.235 4.470 0.000 0.000 0.224 40 S C 2.019 176.536 174.600 -0.138 0.000 1.035 40 S CA 1.151 59.270 58.200 -0.134 0.000 1.018 40 S CB -0.224 62.929 63.200 -0.078 0.000 0.876 40 S HN 0.393 nan 8.310 nan 0.000 0.448 41 K N 1.322 121.643 120.400 -0.133 0.000 2.044 41 K HA -0.143 4.177 4.320 0.000 0.000 0.210 41 K C 2.190 178.675 176.600 -0.191 0.000 1.049 41 K CA 1.553 57.766 56.287 -0.123 0.000 0.927 41 K CB -0.517 31.922 32.500 -0.102 0.000 0.713 41 K HN 0.436 nan 8.250 nan 0.000 0.443 42 L N 0.357 121.392 121.223 -0.313 0.000 2.044 42 L HA -0.112 4.228 4.340 0.000 0.000 0.205 42 L C 2.549 179.172 176.870 -0.411 0.000 1.075 42 L CA 1.087 55.605 54.840 -0.538 0.000 0.747 42 L CB -0.174 41.479 42.059 -0.676 0.000 0.903 42 L HN 0.187 nan 8.230 nan 0.000 0.435 43 M N -0.312 119.047 119.600 -0.402 0.000 2.149 43 M HA -0.244 4.236 4.480 0.000 0.000 0.261 43 M C 2.117 178.429 176.300 0.019 0.000 1.064 43 M CA 1.854 56.942 55.300 -0.354 0.000 1.102 43 M CB -0.296 32.001 32.600 -0.505 0.000 1.369 43 M HN 0.190 nan 8.290 nan 0.000 0.408 44 K N -0.182 120.206 120.400 -0.019 0.000 2.243 44 K HA 0.088 4.409 4.320 0.000 0.000 0.201 44 K C 2.108 178.747 176.600 0.064 0.000 1.051 44 K CA 0.946 57.260 56.287 0.045 0.000 0.970 44 K CB -0.043 32.465 32.500 0.014 0.000 0.755 44 K HN 0.259 nan 8.250 nan 0.000 0.465 45 A N 0.691 123.530 122.820 0.033 0.000 1.930 45 A HA -0.181 4.139 4.320 0.000 0.000 0.217 45 A C 1.970 179.690 177.584 0.227 0.000 1.175 45 A CA 1.037 53.135 52.037 0.102 0.000 0.627 45 A CB -0.614 18.431 19.000 0.075 0.000 0.815 45 A HN 0.388 nan 8.150 nan 0.000 0.443 46 Y N -0.457 119.917 120.300 0.122 0.000 2.352 46 Y HA -0.204 4.346 4.550 0.000 0.000 0.292 46 Y C 2.377 178.385 175.900 0.180 0.000 1.136 46 Y CA 1.351 59.598 58.100 0.244 0.000 1.227 46 Y CB -0.342 38.266 38.460 0.248 0.000 0.991 46 Y HN 0.388 nan 8.280 nan 0.000 0.545 47 C N -0.166 119.259 119.300 0.209 0.000 2.518 47 C HA -0.083 4.377 4.460 0.000 0.000 0.279 47 C C 2.601 177.604 174.990 0.021 0.000 1.279 47 C CA 1.169 60.249 59.018 0.104 0.000 1.703 47 C CB -0.833 26.996 27.740 0.149 0.000 2.072 47 C HN 0.643 nan 8.230 nan 0.000 0.487 48 E N 0.834 121.061 120.200 0.043 0.000 2.000 48 E HA -0.182 4.169 4.350 0.000 0.000 0.199 48 E C 1.312 177.912 176.600 -0.001 0.000 1.011 48 E CA 0.801 57.215 56.400 0.024 0.000 0.836 48 E CB -0.245 29.478 29.700 0.038 0.000 0.778 48 E HN 0.316 nan 8.360 nan 0.000 0.462 49 R N 1.324 121.832 120.500 0.013 0.000 2.623 49 R HA -0.101 4.240 4.340 0.000 0.000 0.271 49 R C -0.428 175.812 176.300 -0.100 0.000 1.043 49 R CA 0.440 56.530 56.100 -0.017 0.000 1.083 49 R CB 0.460 30.776 30.300 0.027 0.000 0.974 49 R HN 0.421 nan 8.270 nan 0.000 0.436 50 Q N 1.548 121.276 119.800 -0.120 0.000 2.459 50 Q HA -0.132 4.208 4.340 0.000 0.000 0.322 50 Q C -0.722 175.168 176.000 -0.185 0.000 1.427 50 Q CA 1.050 56.742 55.803 -0.185 0.000 0.861 50 Q CB -1.397 27.150 28.738 -0.319 0.000 1.137 50 Q HN 1.006 nan 8.270 nan 0.000 0.394 51 G N 1.477 110.218 108.800 -0.098 0.000 2.093 51 G HA2 0.184 4.144 3.960 0.000 0.000 0.250 51 G HA3 0.184 4.144 3.960 0.000 0.000 0.250 51 G C -0.068 174.798 174.900 -0.057 0.000 1.056 51 G CA 0.253 45.317 45.100 -0.061 0.000 0.916 51 G HN 0.408 nan 8.290 nan 0.000 0.421 52 L N 1.585 122.791 121.223 -0.029 0.000 2.582 52 L HA 0.246 4.586 4.340 0.000 0.000 0.257 52 L C 1.327 178.215 176.870 0.030 0.000 0.974 52 L CA -0.697 54.143 54.840 0.001 0.000 0.851 52 L CB 1.847 43.912 42.059 0.011 0.000 1.424 52 L HN 0.672 nan 8.230 nan 0.000 0.412 53 S N 2.032 117.748 115.700 0.027 0.000 2.456 53 S HA -0.200 4.270 4.470 0.000 0.000 0.232 53 S C 1.311 175.940 174.600 0.048 0.000 1.046 53 S CA 2.691 60.909 58.200 0.030 0.000 1.175 53 S CB -0.044 63.168 63.200 0.021 0.000 1.129 53 S HN 0.746 nan 8.310 nan 0.000 0.420 54 M N -1.812 117.821 119.600 0.055 0.000 4.642 54 M HA -0.105 4.375 4.480 0.000 0.000 0.212 54 M C 0.235 176.571 176.300 0.060 0.000 0.558 54 M CA 1.319 56.669 55.300 0.084 0.000 0.977 54 M CB -1.298 31.358 32.600 0.092 0.000 2.464 54 M HN 0.453 nan 8.290 nan 0.000 0.294 55 R N 1.109 121.637 120.500 0.047 0.000 3.385 55 R HA 0.192 4.532 4.340 0.000 0.000 0.236 55 R C 0.704 177.018 176.300 0.024 0.000 1.663 55 R CA 0.500 56.623 56.100 0.037 0.000 1.444 55 R CB -0.108 30.212 30.300 0.033 0.000 1.218 55 R HN 0.511 nan 8.270 nan 0.000 0.575 56 Q N 0.082 119.891 119.800 0.016 0.000 1.930 56 Q HA 0.163 4.503 4.340 0.000 0.000 0.190 56 Q C -0.162 175.831 176.000 -0.011 0.000 0.766 56 Q CA -0.042 55.766 55.803 0.007 0.000 0.931 56 Q CB 0.801 29.545 28.738 0.010 0.000 1.227 56 Q HN 0.327 nan 8.270 nan 0.000 0.417 57 I N -3.090 117.455 120.570 -0.042 0.000 3.617 57 I HA 0.698 4.868 4.170 0.000 0.000 0.283 57 I C -0.867 175.165 176.117 -0.142 0.000 1.160 57 I CA -1.340 59.890 61.300 -0.116 0.000 1.084 57 I CB 1.804 39.669 38.000 -0.225 0.000 1.365 57 I HN -0.262 nan 8.210 nan 0.000 0.494 58 R N 0.446 120.784 120.500 -0.270 0.000 2.629 58 R HA 0.506 4.846 4.340 0.000 0.000 0.266 58 R C -2.134 173.899 176.300 -0.447 0.000 1.051 58 R CA -0.599 55.385 56.100 -0.193 0.000 0.895 58 R CB 1.940 32.273 30.300 0.054 0.000 1.246 58 R HN 0.506 nan 8.270 nan 0.000 0.459 59 F N 0.920 120.842 119.950 -0.047 0.000 2.480 59 F HA 0.579 5.106 4.527 0.000 0.000 0.329 59 F C 0.571 176.359 175.800 -0.020 0.000 1.091 59 F CA -0.733 57.194 58.000 -0.121 0.000 0.972 59 F CB 1.865 40.796 39.000 -0.115 0.000 1.150 59 F HN 0.100 nan 8.300 nan 0.000 0.467 60 R N 3.201 123.792 120.500 0.152 0.000 2.810 60 R HA 0.136 4.476 4.340 0.000 0.000 0.280 60 R C -1.620 174.805 176.300 0.208 0.000 1.517 60 R CA -0.569 55.658 56.100 0.212 0.000 1.063 60 R CB 1.526 32.037 30.300 0.351 0.000 1.275 60 R HN 0.688 nan 8.270 nan 0.000 0.464 61 F N 4.786 124.772 119.950 0.060 0.000 2.468 61 F HA 0.062 4.589 4.527 0.000 0.000 0.356 61 F C -0.146 175.684 175.800 0.050 0.000 1.167 61 F CA 0.260 58.282 58.000 0.037 0.000 1.135 61 F CB 0.301 39.306 39.000 0.008 0.000 1.197 61 F HN 0.620 nan 8.300 nan 0.000 0.569 62 D N 4.440 124.626 120.400 -0.356 0.000 2.716 62 D HA -0.170 4.470 4.640 0.000 0.000 0.239 62 D C 1.091 177.315 176.300 -0.127 0.000 1.125 62 D CA 1.418 55.214 54.000 -0.339 0.000 0.681 62 D CB -1.326 39.107 40.800 -0.613 0.000 1.070 62 D HN 1.063 nan 8.370 nan 0.000 0.432 63 G N -0.501 108.301 108.800 0.003 0.000 2.302 63 G HA2 -0.425 3.535 3.960 0.000 0.000 0.263 63 G HA3 -0.425 3.535 3.960 0.000 0.000 0.263 63 G C 0.389 175.320 174.900 0.052 0.000 0.995 63 G CA 0.945 46.069 45.100 0.041 0.000 0.622 63 G HN 0.730 nan 8.290 nan 0.000 0.538 64 Q N 2.597 122.421 119.800 0.040 0.000 2.297 64 Q HA 0.493 4.833 4.340 0.000 0.000 0.267 64 Q C -1.856 174.217 176.000 0.122 0.000 1.006 64 Q CA -1.670 54.176 55.803 0.073 0.000 0.896 64 Q CB 0.962 29.750 28.738 0.083 0.000 1.186 64 Q HN 0.354 nan 8.270 nan 0.000 0.392 65 P HA 0.080 nan 4.420 nan 0.000 0.272 65 P C -0.862 176.510 177.300 0.120 0.000 1.223 65 P CA 0.239 63.414 63.100 0.125 0.000 0.784 65 P CB 0.634 32.392 31.700 0.097 0.000 0.923 66 I N 1.448 122.095 120.570 0.129 0.000 2.439 66 I HA 0.341 4.511 4.170 0.000 0.000 0.285 66 I C 0.221 176.376 176.117 0.065 0.000 1.021 66 I CA -0.749 60.599 61.300 0.081 0.000 1.091 66 I CB 1.382 39.414 38.000 0.054 0.000 1.242 66 I HN 0.138 nan 8.210 nan 0.000 0.439 67 N N 5.064 123.782 118.700 0.030 0.000 2.492 67 N HA 0.229 4.969 4.740 0.000 0.000 0.289 67 N C 0.567 176.062 175.510 -0.025 0.000 1.133 67 N CA -0.587 52.475 53.050 0.020 0.000 0.961 67 N CB 1.852 40.352 38.487 0.022 0.000 1.186 67 N HN 0.611 nan 8.380 nan 0.000 0.493 68 E N 0.612 120.796 120.200 -0.028 0.000 2.097 68 E HA -0.196 4.154 4.350 0.000 0.000 0.196 68 E C 1.094 177.659 176.600 -0.058 0.000 1.000 68 E CA 1.793 58.156 56.400 -0.062 0.000 0.804 68 E CB -0.054 29.623 29.700 -0.040 0.000 0.740 68 E HN 0.581 nan 8.360 nan 0.000 0.454 69 T N 1.591 116.125 114.554 -0.033 0.000 2.620 69 T HA -0.184 4.166 4.350 0.000 0.000 0.267 69 T C 0.498 175.175 174.700 -0.040 0.000 1.044 69 T CA 1.400 63.483 62.100 -0.028 0.000 1.161 69 T CB -0.531 68.329 68.868 -0.014 0.000 0.862 69 T HN 0.173 nan 8.240 nan 0.000 0.438 70 D N 2.177 122.551 120.400 -0.044 0.000 2.506 70 D HA 0.178 4.818 4.640 0.000 0.000 0.234 70 D C 0.707 176.959 176.300 -0.080 0.000 1.143 70 D CA 0.450 54.419 54.000 -0.053 0.000 0.871 70 D CB 0.488 41.259 40.800 -0.048 0.000 1.190 70 D HN 0.479 nan 8.370 nan 0.000 0.459 71 T N -1.387 113.120 114.554 -0.079 0.000 2.948 71 T HA 0.483 4.833 4.350 0.000 0.000 0.285 71 T C -2.079 172.533 174.700 -0.147 0.000 1.019 71 T CA -1.902 60.136 62.100 -0.102 0.000 1.013 71 T CB 2.154 70.979 68.868 -0.071 0.000 1.117 71 T HN -0.084 nan 8.240 nan 0.000 0.533 72 P HA 0.051 nan 4.420 nan 0.000 0.214 72 P C 1.757 178.919 177.300 -0.230 0.000 1.162 72 P CA 1.679 64.638 63.100 -0.236 0.000 0.874 72 P CB -0.394 31.169 31.700 -0.229 0.000 0.784 73 A N 0.785 123.450 122.820 -0.257 0.000 1.884 73 A HA -0.275 4.045 4.320 0.000 0.000 0.219 73 A C 1.921 179.425 177.584 -0.133 0.000 1.197 73 A CA 2.304 54.195 52.037 -0.243 0.000 0.637 73 A CB -1.829 16.938 19.000 -0.388 0.000 0.827 73 A HN 0.452 nan 8.150 nan 0.000 0.450 74 Q N -1.273 118.467 119.800 -0.101 0.000 2.292 74 Q HA 0.384 4.724 4.340 0.000 0.000 0.247 74 Q C 0.399 176.370 176.000 -0.049 0.000 0.911 74 Q CA 0.154 55.926 55.803 -0.052 0.000 0.948 74 Q CB 0.252 28.974 28.738 -0.026 0.000 1.093 74 Q HN 0.352 nan 8.270 nan 0.000 0.428 75 L N -0.012 121.164 121.223 -0.078 0.000 3.500 75 L HA 0.257 4.597 4.340 0.000 0.000 0.320 75 L C -0.303 176.553 176.870 -0.023 0.000 1.205 75 L CA 0.521 55.330 54.840 -0.052 0.000 1.117 75 L CB 0.068 42.044 42.059 -0.139 0.000 1.542 75 L HN 0.498 nan 8.230 nan 0.000 0.622 76 E N 0.040 120.204 120.200 -0.059 0.000 2.868 76 E HA -0.234 4.116 4.350 0.000 0.000 0.278 76 E C 0.084 176.669 176.600 -0.026 0.000 1.009 76 E CA 0.450 56.844 56.400 -0.010 0.000 0.856 76 E CB -1.489 28.253 29.700 0.070 0.000 1.428 76 E HN 0.454 nan 8.360 nan 0.000 0.423 77 M N 0.545 119.994 119.600 -0.252 0.000 2.162 77 M HA 0.349 4.830 4.480 0.000 0.000 0.356 77 M C 0.570 176.781 176.300 -0.149 0.000 1.303 77 M CA 0.199 55.288 55.300 -0.352 0.000 1.116 77 M CB 0.832 32.996 32.600 -0.727 0.000 1.632 77 M HN -0.073 nan 8.290 nan 0.000 0.469 78 E N 1.377 121.553 120.200 -0.040 0.000 3.099 78 E HA 0.237 4.587 4.350 0.000 0.000 0.259 78 E C -0.929 175.659 176.600 -0.020 0.000 1.274 78 E CA -0.379 56.007 56.400 -0.023 0.000 1.111 78 E CB 0.579 30.288 29.700 0.015 0.000 1.327 78 E HN 0.581 nan 8.360 nan 0.000 0.652 79 D N 0.696 121.096 120.400 -0.001 0.000 2.400 79 D HA -0.023 4.617 4.640 0.000 0.000 0.238 79 D C -0.129 176.187 176.300 0.026 0.000 1.157 79 D CA 0.545 54.551 54.000 0.010 0.000 0.889 79 D CB 0.411 41.220 40.800 0.016 0.000 1.199 79 D HN 0.340 nan 8.370 nan 0.000 0.436 80 E N -0.071 120.147 120.200 0.030 0.000 3.313 80 E HA -0.257 4.093 4.350 0.000 0.000 0.283 80 E C -0.443 176.195 176.600 0.063 0.000 0.941 80 E CA 0.870 57.295 56.400 0.042 0.000 0.907 80 E CB -1.165 28.558 29.700 0.038 0.000 1.458 80 E HN 0.602 nan 8.360 nan 0.000 0.463 81 D N 0.860 121.302 120.400 0.070 0.000 2.449 81 D HA 0.068 4.708 4.640 0.000 0.000 0.236 81 D C 0.147 176.535 176.300 0.145 0.000 1.149 81 D CA 0.893 54.979 54.000 0.143 0.000 0.878 81 D CB 0.658 41.540 40.800 0.136 0.000 1.198 81 D HN -0.093 nan 8.370 nan 0.000 0.446 82 T N 2.388 117.071 114.554 0.216 0.000 2.855 82 T HA 0.561 4.911 4.350 0.000 0.000 0.281 82 T C 0.328 175.168 174.700 0.233 0.000 1.007 82 T CA -0.541 61.657 62.100 0.164 0.000 1.009 82 T CB 1.070 70.005 68.868 0.111 0.000 0.983 82 T HN 0.161 nan 8.240 nan 0.000 0.455 83 I N 2.219 122.874 120.570 0.141 0.000 2.433 83 I HA 0.316 4.487 4.170 0.000 0.000 0.292 83 I C -0.153 175.972 176.117 0.014 0.000 1.001 83 I CA -0.784 60.593 61.300 0.129 0.000 1.119 83 I CB 1.579 39.612 38.000 0.056 0.000 1.289 83 I HN 0.481 nan 8.210 nan 0.000 0.438 84 D N 5.013 125.393 120.400 -0.034 0.000 2.210 84 D HA 0.401 5.041 4.640 0.000 0.000 0.249 84 D C -0.862 175.007 176.300 -0.719 0.000 1.062 84 D CA 0.003 53.833 54.000 -0.284 0.000 0.891 84 D CB 2.712 43.466 40.800 -0.075 0.000 1.186 84 D HN 0.191 nan 8.370 nan 0.000 0.432 85 V N 3.447 122.779 119.914 -0.970 0.000 2.668 85 V HA 0.570 4.690 4.120 0.000 0.000 0.304 85 V C -1.682 173.875 176.094 -0.896 0.000 1.071 85 V CA -0.511 61.182 62.300 -1.011 0.000 0.894 85 V CB 0.835 32.260 31.823 -0.665 0.000 1.008 85 V HN 0.398 nan 8.190 nan 0.000 0.425 86 F N 3.275 123.137 119.950 -0.147 0.000 2.593 86 F HA 0.606 5.133 4.527 0.000 0.000 0.320 86 F C 0.252 175.995 175.800 -0.094 0.000 1.060 86 F CA -0.841 57.108 58.000 -0.085 0.000 0.940 86 F CB 1.584 40.550 39.000 -0.058 0.000 1.268 86 F HN 0.447 nan 8.300 nan 0.000 0.475 87 Q N 0.607 120.490 119.800 0.139 0.000 2.443 87 Q HA 0.076 4.416 4.340 0.000 0.000 0.232 87 Q C 0.820 176.859 176.000 0.065 0.000 1.026 87 Q CA -0.144 55.697 55.803 0.062 0.000 0.924 87 Q CB 1.192 29.960 28.738 0.049 0.000 1.256 87 Q HN 0.807 nan 8.270 nan 0.000 0.519 88 Q N 0.707 120.526 119.800 0.033 0.000 2.230 88 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 88 Q C -0.668 175.344 176.000 0.021 0.000 0.963 88 Q CA 0.751 56.571 55.803 0.028 0.000 0.866 88 Q CB 0.341 29.089 28.738 0.017 0.000 0.931 88 Q HN 0.586 nan 8.270 nan 0.000 0.452 89 Q N -0.380 119.429 119.800 0.015 0.000 3.097 89 Q HA -0.133 4.207 4.340 0.000 0.000 0.068 89 Q C -1.102 174.899 176.000 0.001 0.000 1.636 89 Q CA 0.748 56.553 55.803 0.003 0.000 0.314 89 Q CB -0.853 27.879 28.738 -0.010 0.000 0.590 89 Q HN 0.255 nan 8.270 nan 0.000 0.321 90 T N 0.182 114.736 114.554 -0.000 0.000 2.883 90 T HA 0.908 5.258 4.350 0.000 0.000 0.301 90 T C -0.552 174.146 174.700 -0.003 0.000 1.158 90 T CA 0.303 62.403 62.100 -0.001 0.000 1.007 90 T CB 2.134 71.004 68.868 0.002 0.000 1.186 90 T HN 0.889 nan 8.240 nan 0.000 0.499 91 G N 0.361 109.159 108.800 -0.004 0.000 2.548 91 G HA2 0.617 4.577 3.960 0.000 0.000 0.301 91 G HA3 0.617 4.577 3.960 0.000 0.000 0.301 91 G C -0.049 174.849 174.900 -0.004 0.000 1.349 91 G CA -0.073 45.024 45.100 -0.005 0.000 0.792 91 G HN 0.955 nan 8.290 nan 0.000 0.481 92 G N 0.000 108.797 108.800 -0.004 0.000 5.446 92 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 92 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 92 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925