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 3kto_1_A DATA FIRST_RESID 12 DATA SEQUENCE PIIYLVDHQK DARAALSKLL SPLDVTIQCF ASAESFXRQQ ISDDAIGXII DATA SEQUENCE EAHLEDKKDS GIELLETLVK RGFHLPTIVX ASSSDIPTAV RAXRASAADF DATA SEQUENCE IEKPFIEHVL VHDVQQIING AK 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.253 177.300 -0.079 0.000 1.155 12 P CA 0.000 63.071 63.100 -0.049 0.000 0.800 12 P CB 0.000 31.676 31.700 -0.040 0.000 0.726 13 I N 2.622 123.115 120.570 -0.129 0.000 2.509 13 I HA 0.563 4.733 4.170 0.000 0.000 0.293 13 I C -0.317 175.614 176.117 -0.311 0.000 1.020 13 I CA -0.847 60.323 61.300 -0.217 0.000 1.088 13 I CB 2.011 39.837 38.000 -0.290 0.000 1.267 13 I HN 0.203 nan 8.210 nan 0.000 0.430 14 I N 5.474 125.884 120.570 -0.267 0.000 2.418 14 I HA 0.294 4.464 4.170 0.000 0.000 0.287 14 I C -1.116 174.907 176.117 -0.156 0.000 1.008 14 I CA -0.710 60.460 61.300 -0.217 0.000 1.104 14 I CB 1.511 39.448 38.000 -0.106 0.000 1.264 14 I HN 0.377 nan 8.210 nan 0.000 0.438 15 Y N 6.209 126.549 120.300 0.066 0.000 2.359 15 Y HA 0.342 4.893 4.550 0.001 0.000 0.334 15 Y C -0.048 175.861 175.900 0.015 0.000 1.058 15 Y CA -0.661 57.518 58.100 0.131 0.000 1.244 15 Y CB 0.847 39.430 38.460 0.206 0.000 1.187 15 Y HN 0.349 nan 8.280 nan 0.000 0.510 16 L N 4.890 126.243 121.223 0.217 0.000 2.305 16 L HA 0.678 5.018 4.340 0.000 0.000 0.284 16 L C -1.239 175.696 176.870 0.108 0.000 1.013 16 L CA -0.736 54.146 54.840 0.069 0.000 0.819 16 L CB 1.158 43.223 42.059 0.010 0.000 1.227 16 L HN 0.360 nan 8.230 nan 0.000 0.417 17 V N 4.877 124.794 119.914 0.004 0.000 2.350 17 V HA 0.604 4.724 4.120 0.000 0.000 0.285 17 V C -0.829 175.270 176.094 0.008 0.000 1.014 17 V CA -0.453 61.862 62.300 0.025 0.000 0.831 17 V CB 1.164 32.910 31.823 -0.129 0.000 1.000 17 V HN 0.785 nan 8.190 nan 0.000 0.433 18 D N 2.543 122.971 120.400 0.047 0.000 2.931 18 D HA 0.175 4.815 4.640 0.000 0.000 0.215 18 D C 0.643 176.967 176.300 0.040 0.000 1.297 18 D CA -0.379 53.635 54.000 0.024 0.000 0.892 18 D CB 1.600 42.363 40.800 -0.063 0.000 1.642 18 D HN 0.679 nan 8.370 nan 0.000 0.560 19 H N 1.755 120.833 119.070 0.013 0.000 2.555 19 H HA 0.096 4.652 4.556 0.000 0.000 0.269 19 H C -0.337 175.001 175.328 0.018 0.000 0.988 19 H CA 0.189 56.251 56.048 0.023 0.000 1.178 19 H CB 0.345 30.123 29.762 0.026 0.000 1.373 19 H HN 0.188 nan 8.280 nan 0.000 0.588 20 Q N 2.172 121.689 119.800 -0.472 0.000 2.337 20 Q HA 0.140 4.481 4.340 0.000 0.000 0.255 20 Q C 0.897 176.820 176.000 -0.129 0.000 0.997 20 Q CA -0.100 55.519 55.803 -0.308 0.000 0.925 20 Q CB 1.752 30.292 28.738 -0.329 0.000 1.212 20 Q HN 0.427 nan 8.270 nan 0.000 0.436 21 K N 1.729 122.087 120.400 -0.070 0.000 2.044 21 K HA -0.197 4.123 4.320 0.000 0.000 0.210 21 K C 0.835 177.414 176.600 -0.036 0.000 1.049 21 K CA 1.613 57.878 56.287 -0.038 0.000 0.927 21 K CB 0.286 32.775 32.500 -0.019 0.000 0.713 21 K HN 0.467 nan 8.250 nan 0.000 0.443 22 D N 0.526 120.906 120.400 -0.034 0.000 2.149 22 D HA -0.153 4.488 4.640 0.000 0.000 0.198 22 D C 1.817 178.108 176.300 -0.015 0.000 0.990 22 D CA 1.336 55.324 54.000 -0.020 0.000 0.839 22 D CB -0.263 40.528 40.800 -0.014 0.000 0.948 22 D HN 0.240 nan 8.370 nan 0.000 0.460 23 A N 1.271 124.070 122.820 -0.035 0.000 1.858 23 A HA -0.201 4.120 4.320 0.000 0.000 0.216 23 A C 2.185 179.752 177.584 -0.030 0.000 1.190 23 A CA 1.373 53.393 52.037 -0.028 0.000 0.617 23 A CB -0.472 18.483 19.000 -0.076 0.000 0.827 23 A HN 0.123 nan 8.150 nan 0.000 0.443 24 R N -0.453 120.021 120.500 -0.044 0.000 2.091 24 R HA -0.128 4.213 4.340 0.000 0.000 0.238 24 R C 2.478 178.763 176.300 -0.025 0.000 1.136 24 R CA 1.261 57.338 56.100 -0.038 0.000 0.959 24 R CB -0.549 29.727 30.300 -0.040 0.000 0.856 24 R HN 0.534 nan 8.270 nan 0.000 0.437 25 A N 1.515 124.324 122.820 -0.018 0.000 1.845 25 A HA -0.099 4.221 4.320 0.000 0.000 0.215 25 A C 2.450 180.037 177.584 0.004 0.000 1.195 25 A CA 1.675 53.706 52.037 -0.010 0.000 0.616 25 A CB -0.841 18.154 19.000 -0.009 0.000 0.832 25 A HN 0.382 nan 8.150 nan 0.000 0.443 26 A N -0.924 121.907 122.820 0.018 0.000 1.883 26 A HA -0.079 4.241 4.320 0.000 0.000 0.217 26 A C 2.130 179.756 177.584 0.069 0.000 1.186 26 A CA 1.866 53.931 52.037 0.047 0.000 0.624 26 A CB -0.648 18.395 19.000 0.071 0.000 0.822 26 A HN 0.461 nan 8.150 nan 0.000 0.444 27 L N -0.141 121.115 121.223 0.054 0.000 2.056 27 L HA -0.092 4.248 4.340 0.000 0.000 0.207 27 L C 2.757 179.635 176.870 0.013 0.000 1.078 27 L CA 2.179 57.039 54.840 0.034 0.000 0.749 27 L CB -0.563 41.469 42.059 -0.046 0.000 0.901 27 L HN 0.335 nan 8.230 nan 0.000 0.433 28 S N -0.821 114.878 115.700 -0.001 0.000 2.368 28 S HA -0.199 4.271 4.470 0.000 0.000 0.225 28 S C 1.925 176.526 174.600 0.002 0.000 1.030 28 S CA 1.266 59.461 58.200 -0.008 0.000 0.999 28 S CB -0.161 63.028 63.200 -0.018 0.000 0.844 28 S HN 0.398 nan 8.310 nan 0.000 0.459 29 K N 0.703 121.109 120.400 0.011 0.000 2.026 29 K HA -0.046 4.274 4.320 0.000 0.000 0.208 29 K C 2.118 178.731 176.600 0.023 0.000 1.048 29 K CA 1.120 57.415 56.287 0.013 0.000 0.929 29 K CB -0.417 32.091 32.500 0.014 0.000 0.713 29 K HN 0.178 nan 8.250 nan 0.000 0.439 30 L N 1.156 122.404 121.223 0.042 0.000 2.127 30 L HA -0.138 4.203 4.340 0.000 0.000 0.211 30 L C 1.582 178.478 176.870 0.044 0.000 1.089 30 L CA 1.685 56.559 54.840 0.057 0.000 0.757 30 L CB -0.068 42.058 42.059 0.112 0.000 0.899 30 L HN 0.136 nan 8.230 nan 0.000 0.434 31 L N -1.276 119.963 121.223 0.027 0.000 2.616 31 L HA 0.097 4.437 4.340 0.000 0.000 0.229 31 L C 2.394 179.265 176.870 0.001 0.000 1.110 31 L CA 0.619 55.465 54.840 0.011 0.000 0.884 31 L CB -0.417 41.639 42.059 -0.005 0.000 1.115 31 L HN 0.347 nan 8.230 nan 0.000 0.481 32 S N 0.984 116.684 115.700 0.002 0.000 2.370 32 S HA -0.079 4.391 4.470 0.000 0.000 0.226 32 S C -0.326 174.273 174.600 -0.003 0.000 1.033 32 S CA 0.927 59.124 58.200 -0.004 0.000 1.011 32 S CB -1.793 61.405 63.200 -0.003 0.000 0.852 32 S HN 0.316 nan 8.310 nan 0.000 0.457 33 P HA 0.322 nan 4.420 nan 0.000 0.256 33 P C -0.233 177.068 177.300 0.001 0.000 1.335 33 P CA 0.032 63.134 63.100 0.003 0.000 0.808 33 P CB -0.110 31.594 31.700 0.007 0.000 1.305 34 L N 0.535 121.757 121.223 -0.002 0.000 2.352 34 L HA 0.338 4.678 4.340 0.000 0.000 0.269 34 L C 0.588 177.451 176.870 -0.013 0.000 1.034 34 L CA -0.363 54.473 54.840 -0.007 0.000 0.806 34 L CB 1.024 43.077 42.059 -0.009 0.000 1.244 34 L HN -0.299 nan 8.230 nan 0.000 0.447 35 D N 1.421 121.812 120.400 -0.016 0.000 2.671 35 D HA 0.336 4.976 4.640 0.000 0.000 0.228 35 D C -0.937 175.348 176.300 -0.024 0.000 1.102 35 D CA 0.485 54.474 54.000 -0.018 0.000 1.044 35 D CB -0.082 40.709 40.800 -0.016 0.000 1.113 35 D HN 0.230 nan 8.370 nan 0.000 0.480 36 V N 1.010 120.908 119.914 -0.027 0.000 3.177 36 V HA 0.359 4.479 4.120 0.000 0.000 0.287 36 V C -0.924 175.147 176.094 -0.038 0.000 1.465 36 V CA -0.659 61.618 62.300 -0.037 0.000 1.020 36 V CB 2.257 34.052 31.823 -0.046 0.000 1.152 36 V HN 0.188 nan 8.190 nan 0.000 0.448 37 T N 6.611 121.136 114.554 -0.048 0.000 2.749 37 T HA 0.554 4.905 4.350 0.000 0.000 0.287 37 T C -0.301 174.366 174.700 -0.055 0.000 0.970 37 T CA -0.196 61.878 62.100 -0.044 0.000 0.980 37 T CB 0.621 69.465 68.868 -0.039 0.000 0.924 37 T HN 0.437 nan 8.240 nan 0.000 0.456 38 I N 4.048 124.594 120.570 -0.041 0.000 2.287 38 I HA 0.236 4.406 4.170 0.000 0.000 0.290 38 I C 0.481 176.584 176.117 -0.023 0.000 1.069 38 I CA -0.371 60.907 61.300 -0.035 0.000 1.237 38 I CB 0.608 38.589 38.000 -0.032 0.000 1.418 38 I HN 0.670 nan 8.210 nan 0.000 0.481 39 Q N 5.326 125.135 119.800 0.016 0.000 2.296 39 Q HA 0.343 4.683 4.340 0.000 0.000 0.257 39 Q C -1.021 174.972 176.000 -0.012 0.000 0.942 39 Q CA -0.315 55.503 55.803 0.025 0.000 0.939 39 Q CB 1.161 30.024 28.738 0.209 0.000 1.198 39 Q HN 0.690 nan 8.270 nan 0.000 0.429 40 C N 4.023 123.177 119.300 -0.243 0.000 2.358 40 C HA 0.697 5.158 4.460 0.000 0.000 0.354 40 C C -0.776 173.831 174.990 -0.639 0.000 1.183 40 C CA -0.622 58.248 59.018 -0.247 0.000 2.150 40 C CB 0.153 27.816 27.740 -0.129 0.000 2.361 40 C HN 0.809 nan 8.230 nan 0.000 0.535 41 F N -0.246 119.743 119.950 0.066 0.000 2.581 41 F HA 0.528 5.055 4.527 0.000 0.000 0.311 41 F C 0.669 176.497 175.800 0.047 0.000 1.113 41 F CA -0.601 57.440 58.000 0.069 0.000 0.935 41 F CB 1.537 40.614 39.000 0.127 0.000 1.232 41 F HN 0.656 nan 8.300 nan 0.000 0.445 42 A N 1.399 124.341 122.820 0.203 0.000 2.238 42 A HA 0.427 4.747 4.320 0.000 0.000 0.208 42 A C 0.445 178.126 177.584 0.162 0.000 1.177 42 A CA 0.950 53.074 52.037 0.145 0.000 0.804 42 A CB -0.389 18.672 19.000 0.101 0.000 0.823 42 A HN 0.737 nan 8.150 nan 0.000 0.482 43 S N -4.019 111.786 115.700 0.175 0.000 2.611 43 S HA 0.608 5.078 4.470 0.000 0.000 0.268 43 S C 0.625 175.289 174.600 0.105 0.000 1.156 43 S CA -0.016 58.256 58.200 0.119 0.000 0.817 43 S CB 0.913 64.165 63.200 0.086 0.000 1.122 43 S HN 0.922 nan 8.310 nan 0.000 0.466 44 A N 0.703 123.558 122.820 0.059 0.000 1.930 44 A HA 0.010 4.330 4.320 0.000 0.000 0.217 44 A C 1.940 179.550 177.584 0.042 0.000 1.175 44 A CA 1.738 53.805 52.037 0.051 0.000 0.627 44 A CB -1.141 17.872 19.000 0.022 0.000 0.815 44 A HN 0.971 nan 8.150 nan 0.000 0.443 45 E N -0.222 119.993 120.200 0.023 0.000 2.058 45 E HA -0.204 4.147 4.350 0.000 0.000 0.194 45 E C 2.200 178.787 176.600 -0.020 0.000 0.997 45 E CA 1.484 57.882 56.400 -0.003 0.000 0.801 45 E CB -0.211 29.493 29.700 0.005 0.000 0.746 45 E HN 0.540 nan 8.360 nan 0.000 0.450 46 S N -0.584 115.133 115.700 0.029 0.000 2.368 46 S HA -0.145 4.326 4.470 0.000 0.000 0.225 46 S C 0.814 175.348 174.600 -0.110 0.000 1.030 46 S CA 0.523 58.755 58.200 0.053 0.000 0.999 46 S CB -0.426 62.893 63.200 0.200 0.000 0.844 46 S HN 0.340 nan 8.310 nan 0.000 0.459 50 Q N 1.912 121.361 119.800 -0.585 0.000 2.267 50 Q HA 0.144 4.484 4.340 0.000 0.000 0.255 50 Q C -0.569 175.110 176.000 -0.535 0.000 0.923 50 Q CA 0.219 55.671 55.803 -0.585 0.000 0.925 50 Q CB 1.039 29.165 28.738 -1.019 0.000 1.195 50 Q HN -0.139 nan 8.270 nan 0.000 0.417 51 Q N 4.626 124.257 119.800 -0.281 0.000 2.324 51 Q HA 0.157 4.498 4.340 0.000 0.000 0.257 51 Q C -0.510 175.389 176.000 -0.167 0.000 1.080 51 Q CA -0.077 55.614 55.803 -0.186 0.000 0.907 51 Q CB 0.141 28.837 28.738 -0.071 0.000 1.274 51 Q HN 0.739 nan 8.270 nan 0.000 0.434 52 I N 2.329 122.753 120.570 -0.244 0.000 2.845 52 I HA -0.135 4.035 4.170 0.000 0.000 0.290 52 I C 1.079 177.265 176.117 0.115 0.000 1.202 52 I CA 0.417 61.654 61.300 -0.106 0.000 1.406 52 I CB 0.058 37.900 38.000 -0.264 0.000 1.383 52 I HN 0.389 nan 8.210 nan 0.000 0.549 53 S N 4.814 120.669 115.700 0.258 0.000 2.576 53 S HA 0.032 4.502 4.470 0.000 0.000 0.276 53 S C 1.076 175.768 174.600 0.153 0.000 1.339 53 S CA -0.584 57.730 58.200 0.191 0.000 1.039 53 S CB 0.734 64.054 63.200 0.201 0.000 0.902 53 S HN 0.589 nan 8.310 nan 0.000 0.516 54 D N 1.620 122.086 120.400 0.109 0.000 2.348 54 D HA -0.021 4.619 4.640 0.000 0.000 0.216 54 D C 0.310 176.648 176.300 0.064 0.000 0.970 54 D CA 0.681 54.736 54.000 0.092 0.000 0.889 54 D CB 0.107 40.950 40.800 0.071 0.000 0.912 54 D HN 0.608 nan 8.370 nan 0.000 0.524 55 D N 0.432 120.860 120.400 0.048 0.000 2.349 55 D HA 0.100 4.740 4.640 0.000 0.000 0.214 55 D C 0.543 176.825 176.300 -0.031 0.000 1.063 55 D CA 0.021 54.028 54.000 0.011 0.000 0.847 55 D CB 0.673 41.476 40.800 0.005 0.000 0.933 55 D HN 0.002 nan 8.370 nan 0.000 0.513 56 A N 1.266 124.070 122.820 -0.026 0.000 2.409 56 A HA 0.372 4.692 4.320 0.000 0.000 0.262 56 A C 1.178 178.739 177.584 -0.038 0.000 1.113 56 A CA -0.339 51.624 52.037 -0.124 0.000 0.790 56 A CB 0.051 18.999 19.000 -0.087 0.000 1.046 56 A HN 0.269 nan 8.150 nan 0.000 0.496 57 I N -0.016 120.513 120.570 -0.069 0.000 4.323 57 I HA 0.559 4.729 4.170 0.000 0.000 0.328 57 I C 0.665 176.774 176.117 -0.013 0.000 1.310 57 I CA 0.221 61.508 61.300 -0.021 0.000 1.186 57 I CB 0.451 38.434 38.000 -0.029 0.000 1.130 57 I HN 0.607 nan 8.210 nan 0.000 0.411 61 I N 4.085 124.561 120.570 -0.157 0.000 2.533 61 I HA 0.310 4.480 4.170 0.000 0.000 0.290 61 I C -0.302 175.717 176.117 -0.164 0.000 1.056 61 I CA -0.734 60.473 61.300 -0.155 0.000 1.057 61 I CB 2.303 40.207 38.000 -0.161 0.000 1.240 61 I HN 0.505 nan 8.210 nan 0.000 0.423 62 E N 4.587 124.713 120.200 -0.123 0.000 2.290 62 E HA 0.309 4.659 4.350 0.000 0.000 0.277 62 E C 0.686 177.204 176.600 -0.137 0.000 1.035 62 E CA 0.056 56.384 56.400 -0.120 0.000 0.873 62 E CB 1.700 31.396 29.700 -0.005 0.000 1.029 62 E HN 0.676 nan 8.360 nan 0.000 0.419 63 A N 5.182 127.842 122.820 -0.266 0.000 1.933 63 A HA -0.139 4.181 4.320 0.000 0.000 0.218 63 A C 0.556 177.943 177.584 -0.330 0.000 1.175 63 A CA 1.256 53.081 52.037 -0.354 0.000 0.628 63 A CB -0.418 18.260 19.000 -0.537 0.000 0.814 63 A HN 0.709 nan 8.150 nan 0.000 0.444 64 H N -0.429 118.671 119.070 0.050 0.000 2.351 64 H HA 0.397 4.954 4.556 0.001 0.000 0.232 64 H C -0.687 174.620 175.328 -0.037 0.000 1.452 64 H CA -0.782 55.280 56.048 0.024 0.000 1.236 64 H CB -0.573 29.214 29.762 0.042 0.000 1.579 64 H HN 0.251 nan 8.280 nan 0.000 0.535 65 L N 1.503 122.738 121.223 0.021 0.000 2.578 65 L HA -0.102 4.238 4.340 0.000 0.000 0.279 65 L C 1.020 177.657 176.870 -0.387 0.000 1.227 65 L CA 0.661 55.434 54.840 -0.111 0.000 0.900 65 L CB 0.259 42.311 42.059 -0.011 0.000 1.144 65 L HN 0.551 nan 8.230 nan 0.000 0.496 66 E N 1.725 121.311 120.200 -1.024 0.000 2.660 66 E HA -0.320 4.031 4.350 0.000 0.000 0.260 66 E C 0.096 176.475 176.600 -0.368 0.000 1.122 66 E CA 0.720 56.725 56.400 -0.658 0.000 0.755 66 E CB -0.917 28.644 29.700 -0.233 0.000 1.345 66 E HN 0.897 nan 8.360 nan 0.000 0.421 67 D N -1.053 119.138 120.400 -0.348 0.000 3.090 67 D HA -0.140 4.501 4.640 0.000 0.000 0.215 67 D C -0.685 175.573 176.300 -0.070 0.000 1.140 67 D CA 1.571 55.509 54.000 -0.103 0.000 0.937 67 D CB -0.409 40.358 40.800 -0.056 0.000 1.108 67 D HN 0.170 nan 8.370 nan 0.000 0.420 68 K N 1.007 121.368 120.400 -0.065 0.000 2.263 68 K HA 0.225 4.546 4.320 0.000 0.000 0.282 68 K C 0.142 176.760 176.600 0.030 0.000 1.089 68 K CA -0.392 55.879 56.287 -0.027 0.000 0.907 68 K CB 0.977 33.460 32.500 -0.027 0.000 1.148 68 K HN 0.079 nan 8.250 nan 0.000 0.470 69 K N 2.523 122.918 120.400 -0.009 0.000 2.504 69 K HA -0.165 4.156 4.320 0.000 0.000 0.278 69 K C -0.467 176.242 176.600 0.181 0.000 1.025 69 K CA 0.753 57.048 56.287 0.013 0.000 1.093 69 K CB 0.190 32.632 32.500 -0.095 0.000 0.873 69 K HN 0.636 nan 8.250 nan 0.000 0.483 70 D N 1.304 121.980 120.400 0.460 0.000 3.059 70 D HA -0.224 4.416 4.640 0.000 0.000 0.213 70 D C 1.023 177.389 176.300 0.111 0.000 1.144 70 D CA 1.671 55.812 54.000 0.235 0.000 0.975 70 D CB -1.293 39.595 40.800 0.147 0.000 1.125 70 D HN 0.681 nan 8.370 nan 0.000 0.412 71 S N -1.122 114.636 115.700 0.097 0.000 2.399 71 S HA -0.080 4.390 4.470 0.000 0.000 0.231 71 S C 2.196 176.804 174.600 0.013 0.000 1.022 71 S CA 1.457 59.680 58.200 0.038 0.000 0.983 71 S CB -0.501 62.710 63.200 0.019 0.000 0.803 71 S HN 0.451 nan 8.310 nan 0.000 0.480 72 G N 1.781 110.581 108.800 0.000 0.000 2.408 72 G HA2 0.018 3.978 3.960 0.000 0.000 0.217 72 G HA3 0.018 3.978 3.960 0.000 0.000 0.217 72 G C 1.396 176.275 174.900 -0.035 0.000 1.150 72 G CA 0.789 45.867 45.100 -0.037 0.000 0.776 72 G HN 0.575 nan 8.290 nan 0.000 0.542 73 I N 0.395 120.960 120.570 -0.009 0.000 2.315 73 I HA -0.104 4.066 4.170 0.000 0.000 0.248 73 I C 2.598 178.720 176.117 0.009 0.000 1.117 73 I CA 1.230 62.536 61.300 0.010 0.000 1.404 73 I CB -0.158 37.867 38.000 0.042 0.000 1.071 73 I HN 0.274 nan 8.210 nan 0.000 0.419 74 E N 1.216 121.424 120.200 0.014 0.000 2.077 74 E HA -0.278 4.073 4.350 0.000 0.000 0.193 74 E C 2.235 178.837 176.600 0.004 0.000 0.989 74 E CA 1.245 57.653 56.400 0.013 0.000 0.800 74 E CB -0.020 29.690 29.700 0.016 0.000 0.746 74 E HN 0.319 nan 8.360 nan 0.000 0.452 75 L N 0.978 122.197 121.223 -0.007 0.000 2.012 75 L HA -0.174 4.167 4.340 0.000 0.000 0.210 75 L C 2.294 179.153 176.870 -0.019 0.000 1.073 75 L CA 1.572 56.404 54.840 -0.014 0.000 0.748 75 L CB -0.809 41.224 42.059 -0.044 0.000 0.891 75 L HN 0.312 nan 8.230 nan 0.000 0.431 76 L N -0.077 121.127 121.223 -0.032 0.000 2.012 76 L HA -0.215 4.125 4.340 0.000 0.000 0.210 76 L C 2.383 179.248 176.870 -0.009 0.000 1.073 76 L CA 1.948 56.771 54.840 -0.029 0.000 0.748 76 L CB -0.925 41.119 42.059 -0.025 0.000 0.891 76 L HN 0.462 nan 8.230 nan 0.000 0.431 77 E N -1.151 119.049 120.200 -0.000 0.000 2.085 77 E HA -0.210 4.140 4.350 0.000 0.000 0.194 77 E C 1.954 178.560 176.600 0.010 0.000 0.994 77 E CA 1.790 58.193 56.400 0.005 0.000 0.801 77 E CB -0.318 29.389 29.700 0.011 0.000 0.743 77 E HN 0.549 nan 8.360 nan 0.000 0.453 78 T N 1.580 116.145 114.554 0.017 0.000 2.708 78 T HA -0.122 4.228 4.350 0.000 0.000 0.266 78 T C 1.962 176.695 174.700 0.056 0.000 1.037 78 T CA 0.886 63.004 62.100 0.031 0.000 1.146 78 T CB -0.209 68.677 68.868 0.031 0.000 0.865 78 T HN 0.083 nan 8.240 nan 0.000 0.435 79 L N 0.705 121.967 121.223 0.064 0.000 2.046 79 L HA -0.077 4.263 4.340 0.000 0.000 0.208 79 L C 2.642 179.563 176.870 0.086 0.000 1.077 79 L CA 0.863 55.784 54.840 0.136 0.000 0.747 79 L CB -0.684 41.431 42.059 0.094 0.000 0.896 79 L HN 0.147 nan 8.230 nan 0.000 0.432 80 V N -0.078 119.817 119.914 -0.031 0.000 2.427 80 V HA -0.277 3.844 4.120 0.000 0.000 0.248 80 V C 2.531 178.562 176.094 -0.104 0.000 1.051 80 V CA 1.656 63.850 62.300 -0.176 0.000 1.048 80 V CB -0.486 31.269 31.823 -0.113 0.000 0.666 80 V HN 0.417 nan 8.190 nan 0.000 0.456 81 K N 0.224 120.614 120.400 -0.017 0.000 2.148 81 K HA -0.095 4.226 4.320 0.000 0.000 0.204 81 K C 1.936 178.543 176.600 0.011 0.000 1.050 81 K CA 1.083 57.375 56.287 0.008 0.000 0.942 81 K CB -0.020 32.491 32.500 0.019 0.000 0.724 81 K HN 0.361 nan 8.250 nan 0.000 0.446 82 R N -0.660 119.858 120.500 0.031 0.000 2.363 82 R HA 0.065 4.405 4.340 0.000 0.000 0.236 82 R C 0.734 176.954 176.300 -0.134 0.000 0.966 82 R CA 0.496 56.606 56.100 0.017 0.000 1.100 82 R CB 0.394 30.788 30.300 0.158 0.000 1.125 82 R HN 0.451 nan 8.270 nan 0.000 0.514 83 G N 0.593 109.337 108.800 -0.094 0.000 2.179 83 G HA2 -0.299 3.662 3.960 0.000 0.000 0.260 83 G HA3 -0.299 3.662 3.960 0.000 0.000 0.260 83 G C -0.055 174.768 174.900 -0.128 0.000 0.977 83 G CA -0.281 44.787 45.100 -0.053 0.000 0.641 83 G HN 0.252 nan 8.290 nan 0.000 0.533 84 F N 1.677 121.576 119.950 -0.086 0.000 2.438 84 F HA 0.553 5.080 4.527 0.000 0.000 0.360 84 F C 0.796 176.458 175.800 -0.230 0.000 1.118 84 F CA -0.415 57.562 58.000 -0.039 0.000 1.164 84 F CB 0.766 39.764 39.000 -0.002 0.000 1.131 84 F HN 0.116 nan 8.300 nan 0.000 0.527 85 H N 4.525 123.713 119.070 0.196 0.000 2.539 85 H HA 0.457 5.013 4.556 0.000 0.000 0.247 85 H C -0.736 174.662 175.328 0.117 0.000 1.363 85 H CA -0.338 55.785 56.048 0.125 0.000 1.371 85 H CB 0.310 30.113 29.762 0.068 0.000 1.438 85 H HN 0.436 nan 8.280 nan 0.000 0.523 86 L N 3.013 124.338 121.223 0.171 0.000 2.322 86 L HA 0.459 4.799 4.340 0.000 0.000 0.281 86 L C -2.145 174.772 176.870 0.079 0.000 1.014 86 L CA -2.344 52.572 54.840 0.126 0.000 0.815 86 L CB 1.846 43.980 42.059 0.125 0.000 1.247 86 L HN 0.281 nan 8.230 nan 0.000 0.421 87 P HA 0.035 nan 4.420 nan 0.000 0.260 87 P C -0.885 176.424 177.300 0.015 0.000 1.185 87 P CA 0.319 63.441 63.100 0.037 0.000 0.763 87 P CB 0.419 32.134 31.700 0.025 0.000 0.776 88 T N 4.561 119.120 114.554 0.008 0.000 2.824 88 T HA 0.509 4.860 4.350 0.000 0.000 0.282 88 T C 0.164 174.846 174.700 -0.029 0.000 0.993 88 T CA -0.405 61.683 62.100 -0.020 0.000 0.967 88 T CB 0.678 69.530 68.868 -0.027 0.000 0.960 88 T HN 0.165 nan 8.240 nan 0.000 0.441 89 I N 3.500 124.033 120.570 -0.061 0.000 2.312 89 I HA 0.384 4.554 4.170 0.000 0.000 0.290 89 I C 0.146 176.179 176.117 -0.140 0.000 1.008 89 I CA -0.683 60.565 61.300 -0.087 0.000 1.226 89 I CB 1.111 39.045 38.000 -0.109 0.000 1.371 89 I HN 0.290 nan 8.210 nan 0.000 0.468 93 S N -0.033 115.704 115.700 0.062 0.000 2.575 93 S HA 0.462 4.932 4.470 0.000 0.000 0.215 93 S C 0.627 175.303 174.600 0.126 0.000 0.966 93 S CA 0.617 58.869 58.200 0.086 0.000 0.911 93 S CB 0.050 63.296 63.200 0.077 0.000 0.780 93 S HN 1.880 nan 8.310 nan 0.000 0.514 94 S N 0.513 116.331 115.700 0.197 0.000 2.619 94 S HA 0.690 5.160 4.470 0.000 0.000 0.280 94 S C -1.162 173.633 174.600 0.325 0.000 1.150 94 S CA -0.340 57.983 58.200 0.206 0.000 0.978 94 S CB 1.779 65.073 63.200 0.156 0.000 1.041 94 S HN 0.371 nan 8.310 nan 0.000 0.485 95 S N 3.135 118.984 115.700 0.248 0.000 2.560 95 S HA 0.518 4.988 4.470 0.000 0.000 0.283 95 S C -1.974 172.711 174.600 0.142 0.000 1.141 95 S CA -0.682 57.693 58.200 0.291 0.000 0.902 95 S CB 1.078 64.532 63.200 0.424 0.000 1.104 95 S HN 0.899 nan 8.310 nan 0.000 0.454 96 D N 3.343 123.798 120.400 0.093 0.000 2.442 96 D HA 0.472 5.112 4.640 0.000 0.000 0.254 96 D C 1.533 177.817 176.300 -0.026 0.000 1.069 96 D CA -0.874 53.142 54.000 0.027 0.000 1.017 96 D CB 0.197 41.006 40.800 0.016 0.000 1.172 96 D HN 0.299 nan 8.370 nan 0.000 0.561 97 I N -0.288 120.257 120.570 -0.041 0.000 2.163 97 I HA -0.113 4.057 4.170 0.000 0.000 0.243 97 I C -0.774 175.286 176.117 -0.095 0.000 1.085 97 I CA 0.807 62.060 61.300 -0.078 0.000 1.347 97 I CB -2.463 35.506 38.000 -0.052 0.000 1.044 97 I HN 0.392 nan 8.210 nan 0.000 0.408 98 P HA -0.107 nan 4.420 nan 0.000 0.216 98 P C 1.837 179.103 177.300 -0.057 0.000 1.150 98 P CA 1.595 64.667 63.100 -0.047 0.000 0.837 98 P CB -0.093 31.596 31.700 -0.020 0.000 0.786 99 T N -0.749 113.780 114.554 -0.042 0.000 2.746 99 T HA -0.142 4.208 4.350 0.000 0.000 0.267 99 T C 1.860 176.438 174.700 -0.203 0.000 1.039 99 T CA 1.646 63.737 62.100 -0.015 0.000 1.142 99 T CB -0.901 68.052 68.868 0.142 0.000 0.866 99 T HN 0.039 nan 8.240 nan 0.000 0.444 100 A N 0.904 123.444 122.820 -0.466 0.000 1.877 100 A HA -0.065 4.255 4.320 0.000 0.000 0.216 100 A C 2.577 179.922 177.584 -0.397 0.000 1.186 100 A CA 1.477 52.988 52.037 -0.876 0.000 0.620 100 A CB -1.039 17.473 19.000 -0.815 0.000 0.822 100 A HN 0.356 nan 8.150 nan 0.000 0.443 101 V N 0.079 119.858 119.914 -0.226 0.000 2.343 101 V HA -0.256 3.864 4.120 0.000 0.000 0.247 101 V C 2.656 178.705 176.094 -0.075 0.000 1.051 101 V CA 2.286 64.513 62.300 -0.120 0.000 1.036 101 V CB -0.826 30.949 31.823 -0.081 0.000 0.654 101 V HN 0.685 nan 8.190 nan 0.000 0.451 102 R N 0.412 120.874 120.500 -0.062 0.000 2.096 102 R HA -0.060 4.280 4.340 0.000 0.000 0.235 102 R C 1.376 177.674 176.300 -0.002 0.000 1.127 102 R CA 1.126 57.214 56.100 -0.019 0.000 0.968 102 R CB -0.338 29.962 30.300 0.000 0.000 0.861 102 R HN 0.520 nan 8.270 nan 0.000 0.440 106 A N 1.395 124.228 122.820 0.023 0.000 2.278 106 A HA 0.154 4.475 4.320 0.000 0.000 0.212 106 A C 1.017 178.618 177.584 0.029 0.000 1.213 106 A CA 1.003 53.054 52.037 0.024 0.000 0.840 106 A CB -0.204 18.810 19.000 0.023 0.000 0.866 106 A HN 0.580 nan 8.150 nan 0.000 0.489 107 S N -3.658 112.064 115.700 0.037 0.000 3.171 107 S HA -0.135 4.335 4.470 0.000 0.000 0.279 107 S C 0.441 175.069 174.600 0.046 0.000 1.294 107 S CA 0.840 59.068 58.200 0.046 0.000 1.077 107 S CB -2.706 60.530 63.200 0.060 0.000 1.298 107 S HN 2.151 nan 8.310 nan 0.000 0.666 108 A N 1.044 123.893 122.820 0.047 0.000 2.565 108 A HA 0.714 5.034 4.320 0.000 0.000 0.237 108 A C 1.649 179.265 177.584 0.052 0.000 1.053 108 A CA 0.653 52.721 52.037 0.051 0.000 0.755 108 A CB -0.243 18.807 19.000 0.083 0.000 0.980 108 A HN 1.831 nan 8.150 nan 0.000 0.506 109 A N 1.355 124.199 122.820 0.041 0.000 2.014 109 A HA 0.258 4.578 4.320 0.000 0.000 0.218 109 A C 0.774 178.388 177.584 0.050 0.000 1.163 109 A CA 1.819 53.881 52.037 0.041 0.000 0.652 109 A CB -0.141 18.877 19.000 0.030 0.000 0.808 109 A HN 0.897 nan 8.150 nan 0.000 0.449 110 D N -3.876 116.556 120.400 0.053 0.000 2.648 110 D HA 0.478 5.118 4.640 0.000 0.000 0.244 110 D C -1.843 174.519 176.300 0.103 0.000 1.244 110 D CA -0.470 53.574 54.000 0.074 0.000 0.772 110 D CB 0.946 41.772 40.800 0.044 0.000 1.379 110 D HN -0.028 nan 8.370 nan 0.000 0.428 111 F N 2.312 122.248 119.950 -0.024 0.000 2.507 111 F HA 0.625 5.152 4.527 0.000 0.000 0.328 111 F C -1.124 174.658 175.800 -0.031 0.000 1.136 111 F CA -0.558 57.422 58.000 -0.035 0.000 0.930 111 F CB 0.814 39.800 39.000 -0.025 0.000 1.166 111 F HN 0.238 nan 8.300 nan 0.000 0.436 112 I N 5.543 125.903 120.570 -0.351 0.000 2.389 112 I HA 0.285 4.455 4.170 0.000 0.000 0.288 112 I C -0.547 175.425 176.117 -0.241 0.000 0.999 112 I CA -0.722 60.466 61.300 -0.188 0.000 1.129 112 I CB 1.864 39.752 38.000 -0.187 0.000 1.288 112 I HN 0.552 nan 8.210 nan 0.000 0.444 113 E N 5.949 126.136 120.200 -0.022 0.000 2.366 113 E HA 0.310 4.660 4.350 0.000 0.000 0.266 113 E C -0.761 175.875 176.600 0.060 0.000 1.051 113 E CA -0.474 55.943 56.400 0.029 0.000 0.884 113 E CB 1.223 30.997 29.700 0.122 0.000 1.006 113 E HN 0.393 nan 8.360 nan 0.000 0.417 114 K N 2.980 123.419 120.400 0.065 0.000 2.207 114 K HA 0.350 4.671 4.320 0.000 0.000 0.255 114 K C -2.328 174.336 176.600 0.107 0.000 0.941 114 K CA -2.042 54.336 56.287 0.152 0.000 0.825 114 K CB 1.345 33.918 32.500 0.122 0.000 1.119 114 K HN 0.385 nan 8.250 nan 0.000 0.430 115 P HA -0.027 nan 4.420 nan 0.000 0.265 115 P C -0.893 176.468 177.300 0.102 0.000 1.193 115 P CA 0.058 63.208 63.100 0.082 0.000 0.765 115 P CB 0.188 31.879 31.700 -0.015 0.000 0.823 116 F N 1.377 121.304 119.950 -0.039 0.000 2.509 116 F HA 0.652 5.179 4.527 0.000 0.000 0.334 116 F C -0.045 175.724 175.800 -0.052 0.000 1.060 116 F CA -2.075 55.894 58.000 -0.053 0.000 0.997 116 F CB 0.207 39.163 39.000 -0.073 0.000 1.271 116 F HN 0.077 nan 8.300 nan 0.000 0.488 117 I N 2.033 122.585 120.570 -0.029 0.000 2.312 117 I HA 0.163 4.334 4.170 0.000 0.000 0.291 117 I C 1.117 177.200 176.117 -0.056 0.000 1.031 117 I CA -0.344 60.880 61.300 -0.127 0.000 1.293 117 I CB 1.486 39.396 38.000 -0.150 0.000 1.403 117 I HN 0.897 nan 8.210 nan 0.000 0.484 118 E N 6.245 126.382 120.200 -0.106 0.000 2.130 118 E HA -0.320 4.030 4.350 0.000 0.000 0.196 118 E C 1.693 178.372 176.600 0.133 0.000 0.998 118 E CA 1.709 58.157 56.400 0.079 0.000 0.806 118 E CB -0.343 29.370 29.700 0.022 0.000 0.738 118 E HN 0.832 nan 8.360 nan 0.000 0.459 119 H N 0.831 119.951 119.070 0.083 0.000 2.457 119 H HA -0.013 4.544 4.556 0.000 0.000 0.294 119 H C 1.998 177.400 175.328 0.123 0.000 1.064 119 H CA 1.323 57.425 56.048 0.090 0.000 1.330 119 H CB -0.373 29.421 29.762 0.054 0.000 1.395 119 H HN 0.144 nan 8.280 nan 0.000 0.541 120 V N 1.535 121.196 119.914 -0.422 0.000 2.270 120 V HA -0.236 3.884 4.120 0.000 0.000 0.245 120 V C 2.938 179.042 176.094 0.017 0.000 1.043 120 V CA 1.539 63.711 62.300 -0.215 0.000 1.014 120 V CB -0.785 30.906 31.823 -0.219 0.000 0.645 120 V HN 0.293 nan 8.190 nan 0.000 0.447 121 L N 0.076 121.335 121.223 0.060 0.000 2.017 121 L HA -0.112 4.228 4.340 0.000 0.000 0.208 121 L C 2.374 179.276 176.870 0.055 0.000 1.073 121 L CA 1.897 56.754 54.840 0.028 0.000 0.745 121 L CB -0.589 41.470 42.059 -0.001 0.000 0.894 121 L HN 0.122 nan 8.230 nan 0.000 0.432 122 V N 0.052 120.028 119.914 0.105 0.000 2.287 122 V HA -0.369 3.751 4.120 0.000 0.000 0.248 122 V C 2.672 178.817 176.094 0.086 0.000 1.053 122 V CA 2.168 64.523 62.300 0.091 0.000 1.027 122 V CB -1.170 30.723 31.823 0.117 0.000 0.646 122 V HN 0.692 nan 8.190 nan 0.000 0.447 123 H N 0.272 119.372 119.070 0.050 0.000 2.321 123 H HA -0.182 4.374 4.556 0.000 0.000 0.300 123 H C 2.151 177.491 175.328 0.021 0.000 1.087 123 H CA 2.150 58.226 56.048 0.047 0.000 1.319 123 H CB -0.142 29.665 29.762 0.075 0.000 1.379 123 H HN 0.409 nan 8.280 nan 0.000 0.501 124 D N 0.132 120.612 120.400 0.133 0.000 2.123 124 D HA -0.122 4.518 4.640 0.000 0.000 0.196 124 D C 2.519 178.799 176.300 -0.033 0.000 0.992 124 D CA 1.028 55.063 54.000 0.059 0.000 0.833 124 D CB -0.225 40.603 40.800 0.046 0.000 0.954 124 D HN 0.237 nan 8.370 nan 0.000 0.455 125 V N 0.445 120.336 119.914 -0.037 0.000 2.379 125 V HA -0.219 3.901 4.120 0.000 0.000 0.245 125 V C 2.459 178.512 176.094 -0.068 0.000 1.044 125 V CA 1.362 63.632 62.300 -0.050 0.000 1.036 125 V CB -0.453 31.346 31.823 -0.040 0.000 0.664 125 V HN 0.095 nan 8.190 nan 0.000 0.453 126 Q N 0.320 120.066 119.800 -0.089 0.000 2.135 126 Q HA -0.263 4.078 4.340 0.000 0.000 0.204 126 Q C 2.255 178.178 176.000 -0.129 0.000 0.981 126 Q CA 2.171 57.911 55.803 -0.104 0.000 0.856 126 Q CB -0.430 28.235 28.738 -0.122 0.000 0.902 126 Q HN 0.720 nan 8.270 nan 0.000 0.425 127 Q N -0.487 119.200 119.800 -0.189 0.000 2.096 127 Q HA -0.167 4.174 4.340 0.000 0.000 0.204 127 Q C 1.957 177.913 176.000 -0.073 0.000 0.982 127 Q CA 1.742 57.454 55.803 -0.152 0.000 0.850 127 Q CB -0.174 28.469 28.738 -0.158 0.000 0.901 127 Q HN 0.557 nan 8.270 nan 0.000 0.422 128 I N 0.319 120.853 120.570 -0.058 0.000 2.226 128 I HA -0.288 3.882 4.170 0.000 0.000 0.245 128 I C 2.180 178.276 176.117 -0.035 0.000 1.100 128 I CA 0.888 62.167 61.300 -0.035 0.000 1.374 128 I CB -0.208 37.773 38.000 -0.032 0.000 1.057 128 I HN 0.291 nan 8.210 nan 0.000 0.413 129 I N 0.914 121.457 120.570 -0.045 0.000 2.179 129 I HA -0.316 3.855 4.170 0.000 0.000 0.242 129 I C 2.235 178.332 176.117 -0.032 0.000 1.088 129 I CA 1.430 62.707 61.300 -0.038 0.000 1.357 129 I CB -0.528 37.447 38.000 -0.042 0.000 1.051 129 I HN 0.318 nan 8.210 nan 0.000 0.409 130 N N 1.148 119.824 118.700 -0.039 0.000 2.106 130 N HA -0.112 4.628 4.740 0.000 0.000 0.188 130 N C 1.900 177.398 175.510 -0.021 0.000 1.029 130 N CA 1.642 54.674 53.050 -0.031 0.000 0.848 130 N CB -0.911 37.552 38.487 -0.039 0.000 1.007 130 N HN 0.398 nan 8.380 nan 0.000 0.423 131 G N 0.239 109.026 108.800 -0.021 0.000 2.470 131 G HA2 -0.084 3.877 3.960 0.000 0.000 0.220 131 G HA3 -0.084 3.877 3.960 0.000 0.000 0.220 131 G C 1.556 176.454 174.900 -0.004 0.000 1.121 131 G CA 0.992 46.087 45.100 -0.009 0.000 0.766 131 G HN 0.457 nan 8.290 nan 0.000 0.553 132 A N 0.681 123.497 122.820 -0.008 0.000 1.898 132 A HA 0.214 4.534 4.320 0.000 0.000 0.214 132 A C 1.714 179.296 177.584 -0.003 0.000 1.183 132 A CA 1.287 53.322 52.037 -0.003 0.000 0.622 132 A CB -0.145 18.850 19.000 -0.008 0.000 0.824 132 A HN 0.518 nan 8.150 nan 0.000 0.444 133 K N 0.000 120.396 120.400 -0.007 0.000 2.780 133 K HA 0.000 4.320 4.320 0.000 0.000 0.191 133 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 133 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 133 K HN 0.000 nan 8.250 nan 0.000 0.543