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 1tm4_1_I DATA FIRST_RESID 20 DATA SEQUENCE MKTEWPELVG KSVEEAKKVI LQDKPAAQII VLPVGTIVTG EYRIDRVRLF DATA SEQUENCE VDRLDNIAQV PRVG 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 20 M HA 0.000 nan 4.480 nan 0.000 0.227 20 M C 0.000 176.248 176.300 -0.087 0.000 1.140 20 M CA 0.000 nan 55.300 nan 0.000 0.988 20 M CB 0.000 nan 32.600 nan 0.000 1.302 21 K N 1.674 121.997 120.400 -0.129 0.000 2.379 21 K HA 0.528 4.848 4.320 0.000 0.000 0.284 21 K C 0.959 177.291 176.600 -0.445 0.000 1.044 21 K CA 0.905 56.997 56.287 -0.325 0.000 0.974 21 K CB 0.572 32.826 32.500 -0.410 0.000 0.962 21 K HN 1.072 nan 8.250 nan 0.000 0.474 22 T N 0.076 114.336 114.554 -0.489 0.000 3.043 22 T HA 0.233 4.583 4.350 0.000 0.000 0.272 22 T C -0.110 174.334 174.700 -0.427 0.000 0.990 22 T CA -0.420 61.455 62.100 -0.375 0.000 0.897 22 T CB 0.205 69.019 68.868 -0.089 0.000 1.111 22 T HN 0.573 nan 8.240 nan 0.000 0.529 23 E N 0.016 119.819 120.200 -0.661 0.000 2.356 23 E HA 0.375 4.725 4.350 0.000 0.000 0.275 23 E C -1.500 174.831 176.600 -0.448 0.000 0.904 23 E CA -0.908 55.317 56.400 -0.293 0.000 0.757 23 E CB 1.772 31.409 29.700 -0.104 0.000 1.232 23 E HN 0.325 nan 8.360 nan 0.000 0.442 24 W N 3.257 124.574 121.300 0.029 0.000 1.890 24 W HA 0.196 4.856 4.660 -0.000 0.000 0.293 24 W C -2.207 174.326 176.519 0.024 0.000 0.895 24 W CA -1.383 55.976 57.345 0.023 0.000 1.968 24 W CB 1.097 30.569 29.460 0.020 0.000 2.198 24 W HN 0.473 nan 8.180 nan 0.000 0.401 25 P HA -0.223 nan 4.420 nan 0.000 0.220 25 P C 1.470 178.833 177.300 0.105 0.000 1.148 25 P CA 1.747 64.912 63.100 0.108 0.000 0.803 25 P CB 0.154 31.887 31.700 0.054 0.000 0.782 26 E N 0.615 120.884 120.200 0.115 0.000 2.409 26 E HA -0.105 4.245 4.350 0.000 0.000 0.198 26 E C 1.754 178.415 176.600 0.102 0.000 1.024 26 E CA 0.653 57.111 56.400 0.096 0.000 0.861 26 E CB -1.004 28.752 29.700 0.092 0.000 0.788 26 E HN 0.333 nan 8.360 nan 0.000 0.521 27 L N 1.114 122.417 121.223 0.134 0.000 2.509 27 L HA 0.110 4.450 4.340 0.000 0.000 0.222 27 L C 0.704 177.616 176.870 0.070 0.000 1.123 27 L CA -0.187 54.709 54.840 0.094 0.000 0.856 27 L CB 0.351 42.464 42.059 0.089 0.000 0.985 27 L HN -0.116 nan 8.230 nan 0.000 0.456 28 V N 1.082 121.043 119.914 0.078 0.000 2.599 28 V HA 0.157 4.277 4.120 0.000 0.000 0.300 28 V C 1.404 177.525 176.094 0.045 0.000 1.034 28 V CA 1.213 63.550 62.300 0.063 0.000 1.115 28 V CB 0.445 32.305 31.823 0.062 0.000 0.934 28 V HN 0.639 nan 8.190 nan 0.000 0.485 29 G N 3.678 112.501 108.800 0.038 0.000 2.199 29 G HA2 -0.203 3.757 3.960 0.000 0.000 0.254 29 G HA3 -0.203 3.757 3.960 0.000 0.000 0.254 29 G C 0.326 175.239 174.900 0.022 0.000 0.982 29 G CA 0.029 45.146 45.100 0.028 0.000 0.632 29 G HN 0.542 nan 8.290 nan 0.000 0.529 30 K N 1.375 121.788 120.400 0.023 0.000 2.102 30 K HA 0.572 4.892 4.320 0.000 0.000 0.244 30 K C 1.180 177.782 176.600 0.005 0.000 1.021 30 K CA 0.235 56.530 56.287 0.013 0.000 0.913 30 K CB 0.830 33.337 32.500 0.012 0.000 1.062 30 K HN 0.662 nan 8.250 nan 0.000 0.485 31 S N -0.814 114.885 115.700 -0.003 0.000 2.579 31 S HA -0.008 4.462 4.470 0.000 0.000 0.275 31 S C 1.327 175.914 174.600 -0.022 0.000 1.345 31 S CA -0.536 57.658 58.200 -0.010 0.000 1.031 31 S CB 0.924 64.117 63.200 -0.012 0.000 0.892 31 S HN 0.373 nan 8.310 nan 0.000 0.529 32 V N 1.782 121.681 119.914 -0.026 0.000 2.490 32 V HA -0.158 3.962 4.120 0.000 0.000 0.250 32 V C 2.215 178.275 176.094 -0.056 0.000 1.061 32 V CA 2.460 64.733 62.300 -0.044 0.000 1.064 32 V CB -1.088 30.708 31.823 -0.045 0.000 0.670 32 V HN 0.961 nan 8.190 nan 0.000 0.461 33 E N 0.153 120.327 120.200 -0.044 0.000 2.051 33 E HA -0.238 4.112 4.350 0.000 0.000 0.192 33 E C 2.182 178.752 176.600 -0.050 0.000 0.991 33 E CA 1.749 58.122 56.400 -0.046 0.000 0.799 33 E CB -0.288 29.392 29.700 -0.033 0.000 0.748 33 E HN 0.792 nan 8.360 nan 0.000 0.449 34 E N 0.242 120.417 120.200 -0.040 0.000 2.072 34 E HA -0.185 4.165 4.350 0.000 0.000 0.191 34 E C 2.001 178.563 176.600 -0.063 0.000 0.985 34 E CA 0.961 57.337 56.400 -0.039 0.000 0.801 34 E CB -0.115 29.573 29.700 -0.021 0.000 0.750 34 E HN 0.243 nan 8.360 nan 0.000 0.452 35 A N 1.423 124.198 122.820 -0.075 0.000 1.883 35 A HA -0.256 4.064 4.320 0.000 0.000 0.217 35 A C 2.047 179.516 177.584 -0.190 0.000 1.186 35 A CA 1.936 53.897 52.037 -0.128 0.000 0.624 35 A CB -0.457 18.476 19.000 -0.112 0.000 0.822 35 A HN 0.181 nan 8.150 nan 0.000 0.444 36 K N -0.482 119.828 120.400 -0.151 0.000 2.063 36 K HA -0.188 4.132 4.320 0.000 0.000 0.208 36 K C 2.249 178.762 176.600 -0.144 0.000 1.048 36 K CA 1.733 57.925 56.287 -0.158 0.000 0.928 36 K CB -0.171 32.260 32.500 -0.115 0.000 0.713 36 K HN 0.549 nan 8.250 nan 0.000 0.442 37 K N 1.025 121.363 120.400 -0.103 0.000 2.026 37 K HA -0.136 4.184 4.320 0.000 0.000 0.208 37 K C 1.976 178.529 176.600 -0.079 0.000 1.048 37 K CA 1.249 57.492 56.287 -0.074 0.000 0.929 37 K CB 0.027 32.499 32.500 -0.048 0.000 0.713 37 K HN -0.077 nan 8.250 nan 0.000 0.439 38 V N 1.486 121.343 119.914 -0.095 0.000 2.307 38 V HA -0.244 3.876 4.120 0.000 0.000 0.245 38 V C 2.296 178.309 176.094 -0.135 0.000 1.045 38 V CA 1.770 64.028 62.300 -0.071 0.000 1.024 38 V CB -0.322 31.473 31.823 -0.047 0.000 0.651 38 V HN 0.322 nan 8.190 nan 0.000 0.449 39 I N -0.357 119.997 120.570 -0.360 0.000 2.208 39 I HA -0.272 3.898 4.170 0.000 0.000 0.245 39 I C 2.221 178.211 176.117 -0.211 0.000 1.097 39 I CA 1.643 62.611 61.300 -0.553 0.000 1.363 39 I CB -0.273 37.230 38.000 -0.827 0.000 1.051 39 I HN 0.252 nan 8.210 nan 0.000 0.413 40 L N -0.223 120.910 121.223 -0.151 0.000 2.275 40 L HA -0.188 4.152 4.340 0.000 0.000 0.215 40 L C 2.494 179.353 176.870 -0.018 0.000 1.119 40 L CA 0.984 55.780 54.840 -0.072 0.000 0.790 40 L CB -0.516 41.500 42.059 -0.071 0.000 0.919 40 L HN 0.324 nan 8.230 nan 0.000 0.443 41 Q N -0.233 119.565 119.800 -0.004 0.000 2.119 41 Q HA -0.175 4.165 4.340 0.000 0.000 0.201 41 Q C 1.472 177.515 176.000 0.071 0.000 0.972 41 Q CA 1.292 57.114 55.803 0.031 0.000 0.847 41 Q CB 0.037 28.796 28.738 0.036 0.000 0.903 41 Q HN 0.485 nan 8.270 nan 0.000 0.433 42 D N 0.242 120.718 120.400 0.127 0.000 2.213 42 D HA -0.024 4.616 4.640 0.000 0.000 0.205 42 D C 0.538 176.946 176.300 0.180 0.000 0.961 42 D CA 0.983 55.106 54.000 0.206 0.000 0.853 42 D CB 0.281 41.346 40.800 0.441 0.000 0.967 42 D HN 0.002 nan 8.370 nan 0.000 0.496 43 K N 0.317 120.802 120.400 0.141 0.000 2.895 43 K HA 0.198 4.518 4.320 0.000 0.000 0.191 43 K C -2.393 174.230 176.600 0.039 0.000 1.117 43 K CA -1.248 55.106 56.287 0.112 0.000 0.988 43 K CB 1.799 34.411 32.500 0.185 0.000 1.181 43 K HN -0.289 nan 8.250 nan 0.000 0.598 44 P HA -0.098 nan 4.420 nan 0.000 0.222 44 P C 0.542 177.838 177.300 -0.006 0.000 1.147 44 P CA 0.802 63.904 63.100 0.004 0.000 0.790 44 P CB 0.306 32.011 31.700 0.009 0.000 0.780 45 A N -0.990 121.831 122.820 0.002 0.000 2.307 45 A HA 0.478 4.798 4.320 0.000 0.000 0.218 45 A C 1.064 178.638 177.584 -0.015 0.000 1.228 45 A CA -0.051 51.982 52.037 -0.006 0.000 0.857 45 A CB -0.940 18.060 19.000 0.000 0.000 0.897 45 A HN 0.189 nan 8.150 nan 0.000 0.495 46 A N 0.078 122.886 122.820 -0.021 0.000 2.540 46 A HA 0.330 4.650 4.320 0.000 0.000 0.239 46 A C 0.200 177.751 177.584 -0.055 0.000 1.061 46 A CA 0.182 52.196 52.037 -0.038 0.000 0.758 46 A CB -0.088 18.874 19.000 -0.064 0.000 0.991 46 A HN 0.555 nan 8.150 nan 0.000 0.502 47 Q N 1.414 121.179 119.800 -0.057 0.000 2.421 47 Q HA 0.448 4.788 4.340 0.000 0.000 0.242 47 Q C -0.916 175.034 176.000 -0.083 0.000 1.024 47 Q CA 0.202 55.967 55.803 -0.063 0.000 0.891 47 Q CB 0.943 29.649 28.738 -0.054 0.000 1.222 47 Q HN 0.697 nan 8.270 nan 0.000 0.483 48 I N 3.823 124.335 120.570 -0.096 0.000 2.331 48 I HA 0.322 4.492 4.170 0.000 0.000 0.292 48 I C -0.509 175.537 176.117 -0.119 0.000 0.998 48 I CA -0.632 60.594 61.300 -0.122 0.000 1.267 48 I CB 0.924 38.841 38.000 -0.139 0.000 1.386 48 I HN 0.436 nan 8.210 nan 0.000 0.476 49 I N 6.826 127.310 120.570 -0.143 0.000 2.466 49 I HA 0.298 4.468 4.170 0.000 0.000 0.289 49 I C -0.361 175.631 176.117 -0.208 0.000 1.026 49 I CA -0.559 60.651 61.300 -0.150 0.000 1.078 49 I CB 1.954 39.873 38.000 -0.135 0.000 1.249 49 I HN 0.119 nan 8.210 nan 0.000 0.429 50 V N 7.153 126.961 119.914 -0.177 0.000 2.407 50 V HA 0.520 4.640 4.120 0.000 0.000 0.278 50 V C -0.000 175.973 176.094 -0.201 0.000 1.037 50 V CA -0.407 61.776 62.300 -0.195 0.000 0.900 50 V CB 1.126 32.873 31.823 -0.127 0.000 0.983 50 V HN 0.464 nan 8.190 nan 0.000 0.459 51 L N 6.076 127.128 121.223 -0.284 0.000 2.393 51 L HA 0.577 4.917 4.340 0.000 0.000 0.260 51 L C -2.701 174.137 176.870 -0.054 0.000 1.002 51 L CA -2.127 52.590 54.840 -0.204 0.000 0.818 51 L CB 2.888 44.742 42.059 -0.343 0.000 1.369 51 L HN 0.382 nan 8.230 nan 0.000 0.412 52 P HA 0.052 nan 4.420 nan 0.000 0.271 52 P C -0.365 177.092 177.300 0.263 0.000 1.216 52 P CA -0.128 63.042 63.100 0.116 0.000 0.771 52 P CB 0.960 32.707 31.700 0.077 0.000 0.864 53 V N 3.447 123.502 119.914 0.235 0.000 2.843 53 V HA 0.317 4.437 4.120 0.000 0.000 0.305 53 V C 1.382 177.533 176.094 0.094 0.000 1.065 53 V CA 1.701 64.127 62.300 0.211 0.000 1.116 53 V CB -0.226 31.671 31.823 0.123 0.000 0.968 53 V HN 0.977 nan 8.190 nan 0.000 0.487 54 G N 3.528 112.332 108.800 0.006 0.000 2.136 54 G HA2 -0.217 3.743 3.960 0.000 0.000 0.242 54 G HA3 -0.217 3.743 3.960 0.000 0.000 0.242 54 G C 0.164 175.079 174.900 0.024 0.000 0.989 54 G CA 0.516 45.611 45.100 -0.007 0.000 0.682 54 G HN 1.518 nan 8.290 nan 0.000 0.522 55 T N -1.480 113.116 114.554 0.071 0.000 2.936 55 T HA 0.788 5.138 4.350 0.000 0.000 0.282 55 T C 0.369 175.109 174.700 0.067 0.000 1.003 55 T CA -1.073 61.081 62.100 0.089 0.000 1.005 55 T CB 2.365 71.318 68.868 0.143 0.000 1.097 55 T HN 0.241 nan 8.240 nan 0.000 0.532 56 I N 2.110 122.717 120.570 0.062 0.000 2.437 56 I HA 0.540 4.710 4.170 0.000 0.000 0.298 56 I C 0.264 176.432 176.117 0.086 0.000 0.984 56 I CA -0.712 60.617 61.300 0.049 0.000 1.214 56 I CB 1.509 39.527 38.000 0.030 0.000 1.365 56 I HN 0.776 nan 8.210 nan 0.000 0.469 57 V N 1.645 121.615 119.914 0.093 0.000 3.130 57 V HA 0.630 4.750 4.120 0.000 0.000 0.310 57 V C 0.115 176.258 176.094 0.082 0.000 1.158 57 V CA -0.903 61.465 62.300 0.113 0.000 1.029 57 V CB 1.393 33.337 31.823 0.202 0.000 1.057 57 V HN 0.852 nan 8.190 nan 0.000 0.436 58 T N -0.433 114.163 114.554 0.071 0.000 2.946 58 T HA 0.347 4.697 4.350 0.000 0.000 0.311 58 T C 0.990 175.732 174.700 0.070 0.000 1.063 58 T CA 0.404 62.539 62.100 0.058 0.000 1.139 58 T CB 0.710 69.606 68.868 0.047 0.000 0.994 58 T HN 1.701 nan 8.240 nan 0.000 0.547 59 G N 1.685 110.523 108.800 0.062 0.000 3.518 59 G HA2 0.221 4.181 3.960 0.000 0.000 0.273 59 G HA3 0.221 4.181 3.960 0.000 0.000 0.273 59 G C 0.462 175.414 174.900 0.087 0.000 1.199 59 G CA -0.516 44.627 45.100 0.072 0.000 0.899 59 G HN 0.938 nan 8.290 nan 0.000 0.533 60 E N 0.035 120.287 120.200 0.087 0.000 2.318 60 E HA 0.202 4.552 4.350 0.000 0.000 0.265 60 E C -1.553 175.139 176.600 0.154 0.000 1.069 60 E CA -1.030 55.432 56.400 0.104 0.000 0.893 60 E CB 1.380 31.122 29.700 0.069 0.000 1.076 60 E HN 0.078 nan 8.360 nan 0.000 0.414 61 Y N 2.106 122.424 120.300 0.029 0.000 2.342 61 Y HA 0.388 4.938 4.550 0.000 0.000 0.338 61 Y C -0.566 175.352 175.900 0.030 0.000 0.965 61 Y CA -0.700 57.420 58.100 0.033 0.000 1.159 61 Y CB 0.953 39.431 38.460 0.029 0.000 1.157 61 Y HN 0.437 nan 8.280 nan 0.000 0.486 62 R N 7.300 127.556 120.500 -0.407 0.000 2.388 62 R HA 0.287 4.628 4.340 0.000 0.000 0.314 62 R C 0.780 176.808 176.300 -0.453 0.000 0.959 62 R CA -0.431 55.495 56.100 -0.290 0.000 0.851 62 R CB 1.350 31.563 30.300 -0.145 0.000 1.168 62 R HN 0.947 nan 8.270 nan 0.000 0.472 63 I N 1.882 122.231 120.570 -0.368 0.000 2.756 63 I HA -0.205 3.965 4.170 0.000 0.000 0.262 63 I C 0.550 176.592 176.117 -0.125 0.000 1.225 63 I CA 1.435 62.574 61.300 -0.269 0.000 1.472 63 I CB 0.325 38.288 38.000 -0.061 0.000 1.094 63 I HN 0.584 nan 8.210 nan 0.000 0.454 64 D N 0.562 120.901 120.400 -0.101 0.000 2.348 64 D HA -0.001 4.639 4.640 0.000 0.000 0.211 64 D C 0.826 177.092 176.300 -0.056 0.000 0.998 64 D CA 0.257 54.225 54.000 -0.053 0.000 0.873 64 D CB 0.090 40.865 40.800 -0.042 0.000 0.925 64 D HN 0.320 nan 8.370 nan 0.000 0.524 65 R N 0.773 121.222 120.500 -0.086 0.000 2.428 65 R HA 0.419 4.759 4.340 0.000 0.000 0.294 65 R C -1.208 175.061 176.300 -0.051 0.000 1.000 65 R CA -0.343 55.712 56.100 -0.075 0.000 0.960 65 R CB 1.353 31.602 30.300 -0.086 0.000 1.076 65 R HN -0.296 nan 8.270 nan 0.000 0.475 66 V N 5.212 125.089 119.914 -0.062 0.000 2.409 66 V HA 0.392 4.512 4.120 0.000 0.000 0.290 66 V C -0.190 175.844 176.094 -0.100 0.000 1.017 66 V CA -0.821 61.447 62.300 -0.054 0.000 0.841 66 V CB 1.368 33.117 31.823 -0.124 0.000 1.003 66 V HN 0.802 nan 8.190 nan 0.000 0.426 67 R N 4.364 124.816 120.500 -0.080 0.000 2.390 67 R HA 0.615 4.955 4.340 0.000 0.000 0.291 67 R C -0.932 175.224 176.300 -0.240 0.000 1.070 67 R CA -0.346 55.622 56.100 -0.220 0.000 1.014 67 R CB 0.968 31.115 30.300 -0.255 0.000 1.007 67 R HN 0.569 nan 8.270 nan 0.000 0.466 68 L N 4.426 125.442 121.223 -0.344 0.000 2.298 68 L HA 0.398 4.738 4.340 0.000 0.000 0.284 68 L C -0.859 175.805 176.870 -0.344 0.000 1.013 68 L CA -0.567 54.135 54.840 -0.229 0.000 0.824 68 L CB 0.881 42.842 42.059 -0.163 0.000 1.221 68 L HN 0.454 nan 8.230 nan 0.000 0.418 69 F N 3.498 123.445 119.950 -0.006 0.000 2.391 69 F HA 0.398 4.925 4.527 0.000 0.000 0.359 69 F C 0.450 176.249 175.800 -0.002 0.000 1.122 69 F CA -0.698 57.302 58.000 -0.001 0.000 1.120 69 F CB 1.407 40.413 39.000 0.009 0.000 1.142 69 F HN 0.139 nan 8.300 nan 0.000 0.483 70 V N 0.205 120.188 119.914 0.114 0.000 2.769 70 V HA 0.639 4.759 4.120 0.000 0.000 0.312 70 V C -0.374 175.764 176.094 0.074 0.000 1.058 70 V CA -1.048 61.293 62.300 0.069 0.000 0.952 70 V CB 1.609 33.441 31.823 0.016 0.000 1.019 70 V HN 0.623 nan 8.190 nan 0.000 0.445 71 D N 2.934 123.366 120.400 0.053 0.000 2.447 71 D HA 0.167 4.807 4.640 0.000 0.000 0.265 71 D C 1.207 177.525 176.300 0.029 0.000 1.250 71 D CA -0.337 53.688 54.000 0.042 0.000 1.046 71 D CB 0.434 41.255 40.800 0.034 0.000 1.095 71 D HN 0.716 nan 8.370 nan 0.000 0.555 72 R N -0.551 119.962 120.500 0.023 0.000 2.280 72 R HA 0.035 4.375 4.340 0.000 0.000 0.207 72 R C 1.246 177.553 176.300 0.011 0.000 1.043 72 R CA 0.723 56.833 56.100 0.016 0.000 1.006 72 R CB -0.657 29.652 30.300 0.014 0.000 0.885 72 R HN 0.422 nan 8.270 nan 0.000 0.467 73 L N 0.637 121.866 121.223 0.011 0.000 2.592 73 L HA 0.155 4.495 4.340 0.000 0.000 0.227 73 L C -0.202 176.671 176.870 0.004 0.000 1.127 73 L CA 0.008 54.852 54.840 0.007 0.000 0.884 73 L CB -0.150 41.914 42.059 0.008 0.000 1.065 73 L HN 0.123 nan 8.230 nan 0.000 0.457 74 D N 0.407 120.811 120.400 0.005 0.000 2.907 74 D HA -0.152 4.488 4.640 0.000 0.000 0.226 74 D C -0.206 176.095 176.300 0.000 0.000 1.141 74 D CA 0.575 54.575 54.000 -0.001 0.000 0.779 74 D CB -0.758 40.036 40.800 -0.009 0.000 1.095 74 D HN 0.260 nan 8.370 nan 0.000 0.430 75 N N 0.242 118.948 118.700 0.009 0.000 2.466 75 N HA 0.322 5.062 4.740 0.000 0.000 0.294 75 N C 0.508 176.032 175.510 0.024 0.000 1.129 75 N CA -0.532 52.526 53.050 0.012 0.000 0.931 75 N CB 0.798 39.294 38.487 0.015 0.000 1.193 75 N HN 0.028 nan 8.380 nan 0.000 0.500 76 I N 1.279 121.864 120.570 0.025 0.000 2.598 76 I HA 0.028 4.198 4.170 0.000 0.000 0.284 76 I C 1.199 177.352 176.117 0.061 0.000 1.140 76 I CA 0.167 61.494 61.300 0.046 0.000 1.420 76 I CB 0.182 38.206 38.000 0.040 0.000 1.387 76 I HN 0.605 nan 8.210 nan 0.000 0.553 77 A N 6.015 128.887 122.820 0.087 0.000 2.431 77 A HA 0.215 4.535 4.320 0.000 0.000 0.239 77 A C 0.576 178.203 177.584 0.072 0.000 1.230 77 A CA 0.008 52.089 52.037 0.073 0.000 0.928 77 A CB 0.352 19.395 19.000 0.072 0.000 1.006 77 A HN 0.764 nan 8.150 nan 0.000 0.520 78 Q N -0.468 119.395 119.800 0.105 0.000 2.418 78 Q HA 0.497 4.837 4.340 0.000 0.000 0.282 78 Q C -1.632 174.444 176.000 0.127 0.000 1.044 78 Q CA -0.624 55.233 55.803 0.090 0.000 0.813 78 Q CB 2.247 31.027 28.738 0.070 0.000 1.428 78 Q HN 0.036 nan 8.270 nan 0.000 0.402 79 V N 4.475 124.454 119.914 0.109 0.000 2.493 79 V HA 0.130 4.250 4.120 0.000 0.000 0.292 79 V C -2.091 174.121 176.094 0.197 0.000 1.016 79 V CA -0.599 61.786 62.300 0.141 0.000 1.097 79 V CB 0.181 32.071 31.823 0.112 0.000 0.947 79 V HN 0.695 nan 8.190 nan 0.000 0.479 80 P HA 0.338 nan 4.420 nan 0.000 0.271 80 P C -0.545 176.999 177.300 0.407 0.000 1.216 80 P CA -0.188 63.074 63.100 0.270 0.000 0.776 80 P CB 0.463 32.266 31.700 0.172 0.000 0.881 81 R N 0.541 121.252 120.500 0.351 0.000 2.707 81 R HA 0.609 4.949 4.340 0.000 0.000 0.272 81 R C -1.404 175.084 176.300 0.313 0.000 1.011 81 R CA -1.124 55.185 56.100 0.348 0.000 0.893 81 R CB 0.481 30.910 30.300 0.216 0.000 1.233 81 R HN 0.043 nan 8.270 nan 0.000 0.464 82 V N 1.444 121.542 119.914 0.307 0.000 2.740 82 V HA 0.544 4.664 4.120 0.000 0.000 0.303 82 V C 0.889 177.020 176.094 0.062 0.000 1.054 82 V CA 1.617 64.022 62.300 0.175 0.000 1.106 82 V CB 0.707 32.620 31.823 0.150 0.000 0.957 82 V HN 1.075 nan 8.190 nan 0.000 0.486 83 G N 0.000 108.736 108.800 -0.106 0.000 5.446 83 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 83 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 83 G CA 0.000 44.932 45.100 -0.280 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925