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 3dvh_1_B DATA FIRST_RESID 5 DATA SEQUENCE KAVIKNADMS EEMQQDAVDC ATQALEKYNI EPDIAAYIKK EFDKKYNPTW DATA SEQUENCE HCIVGRNFGS YVTHETRHFI YFYLGQVAIL LFKSG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.634 176.600 0.056 0.000 0.988 5 K CA 0.000 56.306 56.287 0.031 0.000 0.838 5 K CB 0.000 32.520 32.500 0.034 0.000 1.064 6 A N 1.226 124.078 122.820 0.054 0.000 2.409 6 A HA 0.611 4.930 4.320 -0.002 0.000 0.267 6 A C 0.106 177.735 177.584 0.074 0.000 1.127 6 A CA 0.034 52.125 52.037 0.089 0.000 0.795 6 A CB 0.484 19.494 19.000 0.016 0.000 1.061 6 A HN 0.760 nan 8.150 nan 0.000 0.502 7 V N 5.361 125.352 119.914 0.129 0.000 2.326 7 V HA 0.236 4.355 4.120 -0.002 0.000 0.281 7 V C -0.086 176.090 176.094 0.137 0.000 1.015 7 V CA -0.130 62.227 62.300 0.094 0.000 0.823 7 V CB 0.721 32.571 31.823 0.046 0.000 1.009 7 V HN 0.740 nan 8.190 nan 0.000 0.436 8 I N 5.479 126.101 120.570 0.087 0.000 2.396 8 I HA 0.277 4.446 4.170 -0.002 0.000 0.289 8 I C 1.286 177.458 176.117 0.091 0.000 1.056 8 I CA -0.132 61.224 61.300 0.094 0.000 1.365 8 I CB 1.010 39.026 38.000 0.025 0.000 1.407 8 I HN 0.579 nan 8.210 nan 0.000 0.509 9 K N 4.603 125.063 120.400 0.099 0.000 2.141 9 K HA 0.225 4.544 4.320 -0.002 0.000 0.202 9 K C 0.175 176.904 176.600 0.214 0.000 1.045 9 K CA 0.772 57.148 56.287 0.148 0.000 0.971 9 K CB 0.181 32.781 32.500 0.166 0.000 0.795 9 K HN 0.607 nan 8.250 nan 0.000 0.459 10 N N -0.352 118.511 118.700 0.272 0.000 2.331 10 N HA 0.440 5.179 4.740 -0.002 0.000 0.280 10 N C -1.658 174.029 175.510 0.295 0.000 1.155 10 N CA -0.358 52.888 53.050 0.326 0.000 0.822 10 N CB 2.669 41.458 38.487 0.504 0.000 1.619 10 N HN 0.019 nan 8.380 nan 0.000 0.476 11 A N 0.619 123.605 122.820 0.277 0.000 2.513 11 A HA 0.423 4.742 4.320 -0.002 0.000 0.296 11 A C -1.767 175.950 177.584 0.221 0.000 1.052 11 A CA -0.545 51.623 52.037 0.218 0.000 0.714 11 A CB 1.622 20.681 19.000 0.098 0.000 1.279 11 A HN 0.588 nan 8.150 nan 0.000 0.397 12 D N 2.431 122.976 120.400 0.241 0.000 2.513 12 D HA 0.581 5.220 4.640 -0.002 0.000 0.295 12 D C -0.506 175.861 176.300 0.111 0.000 1.202 12 D CA 0.102 54.188 54.000 0.144 0.000 0.849 12 D CB -0.085 40.786 40.800 0.118 0.000 1.116 12 D HN 0.645 nan 8.370 nan 0.000 0.502 13 M N -0.474 119.168 119.600 0.070 0.000 2.603 13 M HA 0.436 4.915 4.480 -0.002 0.000 0.275 13 M C -0.230 176.073 176.300 0.006 0.000 1.226 13 M CA -1.125 54.190 55.300 0.024 0.000 0.870 13 M CB 1.445 34.077 32.600 0.052 0.000 1.716 13 M HN -0.043 nan 8.290 nan 0.000 0.482 14 S N 0.102 115.791 115.700 -0.018 0.000 2.560 14 S HA 0.037 4.506 4.470 -0.002 0.000 0.276 14 S C 0.803 175.403 174.600 0.000 0.000 1.350 14 S CA 0.734 58.931 58.200 -0.006 0.000 1.024 14 S CB 0.593 63.790 63.200 -0.005 0.000 0.864 14 S HN 0.949 nan 8.310 nan 0.000 0.536 15 E N 1.019 121.222 120.200 0.006 0.000 2.150 15 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 15 E C 1.730 178.332 176.600 0.004 0.000 0.985 15 E CA 1.507 57.908 56.400 0.001 0.000 0.814 15 E CB -0.415 29.286 29.700 0.002 0.000 0.752 15 E HN 0.837 nan 8.360 nan 0.000 0.466 16 E N 0.099 120.310 120.200 0.019 0.000 2.051 16 E HA -0.204 4.144 4.350 -0.002 0.000 0.192 16 E C 2.022 178.655 176.600 0.055 0.000 0.991 16 E CA 1.527 57.950 56.400 0.039 0.000 0.799 16 E CB -0.151 29.584 29.700 0.058 0.000 0.748 16 E HN 0.439 nan 8.360 nan 0.000 0.449 17 M N 0.437 120.055 119.600 0.030 0.000 2.132 17 M HA -0.214 4.265 4.480 -0.002 0.000 0.263 17 M C 2.111 178.441 176.300 0.049 0.000 1.065 17 M CA 1.436 56.734 55.300 -0.002 0.000 1.122 17 M CB 0.030 32.522 32.600 -0.179 0.000 1.365 17 M HN 0.077 nan 8.290 nan 0.000 0.411 18 Q N -0.120 119.677 119.800 -0.006 0.000 2.096 18 Q HA -0.313 4.026 4.340 -0.002 0.000 0.208 18 Q C 2.070 178.001 176.000 -0.115 0.000 0.993 18 Q CA 2.208 57.965 55.803 -0.077 0.000 0.862 18 Q CB -0.373 28.318 28.738 -0.078 0.000 0.915 18 Q HN 0.531 nan 8.270 nan 0.000 0.416 19 Q N 0.906 120.675 119.800 -0.052 0.000 2.119 19 Q HA -0.154 4.185 4.340 -0.002 0.000 0.201 19 Q C 1.326 177.324 176.000 -0.003 0.000 0.972 19 Q CA 1.587 57.360 55.803 -0.050 0.000 0.847 19 Q CB -0.129 28.598 28.738 -0.018 0.000 0.903 19 Q HN 0.284 nan 8.270 nan 0.000 0.433 20 D N -0.253 120.195 120.400 0.079 0.000 2.123 20 D HA -0.155 4.484 4.640 -0.002 0.000 0.196 20 D C 1.584 178.049 176.300 0.276 0.000 0.992 20 D CA 1.644 55.752 54.000 0.180 0.000 0.833 20 D CB -0.357 40.595 40.800 0.253 0.000 0.954 20 D HN 0.400 nan 8.370 nan 0.000 0.455 21 A N 0.345 123.301 122.820 0.227 0.000 1.933 21 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 21 A C 2.536 180.046 177.584 -0.123 0.000 1.175 21 A CA 1.179 53.203 52.037 -0.022 0.000 0.628 21 A CB -0.649 18.202 19.000 -0.248 0.000 0.814 21 A HN 0.158 nan 8.150 nan 0.000 0.444 22 V N 0.512 120.235 119.914 -0.318 0.000 2.358 22 V HA -0.205 3.914 4.120 -0.002 0.000 0.246 22 V C 2.142 178.218 176.094 -0.029 0.000 1.047 22 V CA 2.249 64.344 62.300 -0.342 0.000 1.035 22 V CB -0.770 30.817 31.823 -0.393 0.000 0.658 22 V HN 0.491 nan 8.190 nan 0.000 0.452 23 D N -0.784 119.622 120.400 0.010 0.000 2.117 23 D HA -0.182 4.457 4.640 -0.002 0.000 0.197 23 D C 2.151 178.526 176.300 0.124 0.000 0.987 23 D CA 1.660 55.697 54.000 0.062 0.000 0.829 23 D CB -0.667 40.169 40.800 0.060 0.000 0.961 23 D HN 0.499 nan 8.370 nan 0.000 0.460 24 C N 0.930 120.343 119.300 0.188 0.000 2.429 24 C HA 0.033 4.492 4.460 -0.002 0.000 0.277 24 C C 2.842 177.993 174.990 0.267 0.000 1.262 24 C CA 1.324 60.514 59.018 0.287 0.000 1.733 24 C CB -1.067 26.886 27.740 0.355 0.000 2.010 24 C HN 0.327 nan 8.230 nan 0.000 0.483 25 A N -0.399 122.557 122.820 0.227 0.000 1.969 25 A HA -0.093 4.226 4.320 -0.002 0.000 0.218 25 A C 2.257 179.918 177.584 0.129 0.000 1.169 25 A CA 2.429 54.591 52.037 0.208 0.000 0.635 25 A CB -1.124 18.097 19.000 0.369 0.000 0.810 25 A HN 0.645 nan 8.150 nan 0.000 0.445 26 T N 0.350 114.975 114.554 0.119 0.000 2.674 26 T HA -0.193 4.156 4.350 -0.002 0.000 0.265 26 T C 2.056 176.755 174.700 -0.001 0.000 1.039 26 T CA 1.861 63.997 62.100 0.060 0.000 1.150 26 T CB -0.335 68.565 68.868 0.054 0.000 0.864 26 T HN 0.670 nan 8.240 nan 0.000 0.427 27 Q N 0.937 120.733 119.800 -0.008 0.000 2.096 27 Q HA -0.039 4.300 4.340 -0.002 0.000 0.204 27 Q C 2.644 178.441 176.000 -0.338 0.000 0.982 27 Q CA 1.547 57.285 55.803 -0.109 0.000 0.850 27 Q CB -0.387 28.349 28.738 -0.003 0.000 0.901 27 Q HN 0.555 nan 8.270 nan 0.000 0.422 28 A N 0.798 123.410 122.820 -0.347 0.000 1.873 28 A HA -0.127 4.192 4.320 -0.002 0.000 0.215 28 A C 2.076 179.580 177.584 -0.133 0.000 1.186 28 A CA 1.062 52.844 52.037 -0.425 0.000 0.616 28 A CB -0.653 18.309 19.000 -0.063 0.000 0.823 28 A HN 0.302 nan 8.150 nan 0.000 0.442 29 L N -0.607 120.582 121.223 -0.058 0.000 2.131 29 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 29 L C 2.503 179.340 176.870 -0.055 0.000 1.092 29 L CA 1.414 56.241 54.840 -0.023 0.000 0.759 29 L CB -0.514 41.548 42.059 0.006 0.000 0.903 29 L HN 0.488 nan 8.230 nan 0.000 0.435 30 E N -0.060 120.082 120.200 -0.096 0.000 2.106 30 E HA -0.242 4.107 4.350 -0.002 0.000 0.192 30 E C 2.091 178.593 176.600 -0.163 0.000 0.984 30 E CA 1.020 57.356 56.400 -0.105 0.000 0.806 30 E CB 0.088 29.729 29.700 -0.099 0.000 0.750 30 E HN 0.346 nan 8.360 nan 0.000 0.458 31 K N -0.424 119.812 120.400 -0.273 0.000 2.166 31 K HA 0.002 4.320 4.320 -0.002 0.000 0.201 31 K C -0.231 176.076 176.600 -0.488 0.000 1.052 31 K CA 0.588 56.597 56.287 -0.462 0.000 0.969 31 K CB 0.380 32.433 32.500 -0.745 0.000 0.761 31 K HN -0.064 nan 8.250 nan 0.000 0.459 32 Y N -0.123 120.111 120.300 -0.110 0.000 2.485 32 Y HA 0.308 4.858 4.550 -0.000 0.000 0.345 32 Y C 0.439 176.312 175.900 -0.045 0.000 0.998 32 Y CA -1.136 56.926 58.100 -0.064 0.000 1.059 32 Y CB 1.818 40.245 38.460 -0.056 0.000 1.234 32 Y HN -0.064 nan 8.280 nan 0.000 0.461 33 N N 0.978 119.774 118.700 0.159 0.000 2.294 33 N HA 0.204 4.943 4.740 -0.002 0.000 0.186 33 N C -0.353 175.198 175.510 0.068 0.000 1.107 33 N CA 0.453 53.553 53.050 0.083 0.000 0.884 33 N CB 0.970 39.489 38.487 0.054 0.000 1.030 33 N HN 0.498 nan 8.380 nan 0.000 0.482 34 I N 1.603 122.217 120.570 0.073 0.000 2.342 34 I HA 0.092 4.261 4.170 -0.002 0.000 0.291 34 I C 1.234 177.346 176.117 -0.008 0.000 1.010 34 I CA -0.256 61.059 61.300 0.025 0.000 1.308 34 I CB 1.446 39.455 38.000 0.014 0.000 1.400 34 I HN -0.082 nan 8.210 nan 0.000 0.488 35 E N 6.582 126.776 120.200 -0.010 0.000 2.070 35 E HA -0.187 4.162 4.350 -0.002 0.000 0.197 35 E C -0.786 175.781 176.600 -0.056 0.000 1.004 35 E CA 1.401 57.786 56.400 -0.025 0.000 0.805 35 E CB -0.831 28.859 29.700 -0.017 0.000 0.744 35 E HN 0.619 nan 8.360 nan 0.000 0.451 36 P HA -0.137 nan 4.420 nan 0.000 0.220 36 P C 0.452 177.678 177.300 -0.123 0.000 1.148 36 P CA 1.243 64.296 63.100 -0.078 0.000 0.803 36 P CB 0.069 31.729 31.700 -0.065 0.000 0.782 37 D N -0.206 120.083 120.400 -0.185 0.000 2.097 37 D HA -0.087 4.552 4.640 -0.002 0.000 0.197 37 D C 2.118 178.179 176.300 -0.399 0.000 0.984 37 D CA 0.893 54.642 54.000 -0.419 0.000 0.826 37 D CB -0.773 39.651 40.800 -0.627 0.000 0.973 37 D HN 0.184 nan 8.370 nan 0.000 0.460 38 I N 1.413 121.883 120.570 -0.166 0.000 2.118 38 I HA -0.313 3.856 4.170 -0.002 0.000 0.241 38 I C 2.523 178.656 176.117 0.027 0.000 1.070 38 I CA 1.393 62.695 61.300 0.004 0.000 1.327 38 I CB -0.344 37.671 38.000 0.025 0.000 1.034 38 I HN -0.073 nan 8.210 nan 0.000 0.405 39 A N 0.735 123.539 122.820 -0.027 0.000 1.883 39 A HA -0.211 4.107 4.320 -0.002 0.000 0.217 39 A C 2.567 180.147 177.584 -0.006 0.000 1.186 39 A CA 2.163 54.185 52.037 -0.025 0.000 0.624 39 A CB -1.057 17.910 19.000 -0.055 0.000 0.822 39 A HN 0.454 nan 8.150 nan 0.000 0.444 40 A N -1.448 121.351 122.820 -0.035 0.000 1.865 40 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 40 A C 2.165 179.760 177.584 0.018 0.000 1.191 40 A CA 1.808 53.826 52.037 -0.032 0.000 0.623 40 A CB -1.014 17.937 19.000 -0.081 0.000 0.826 40 A HN 0.768 nan 8.150 nan 0.000 0.444 41 Y N 0.444 120.704 120.300 -0.067 0.000 2.081 41 Y HA -0.266 4.279 4.550 -0.008 0.000 0.280 41 Y C 2.090 178.021 175.900 0.051 0.000 1.163 41 Y CA 2.169 60.293 58.100 0.039 0.000 1.135 41 Y CB -0.284 38.273 38.460 0.162 0.000 0.970 41 Y HN 0.292 nan 8.280 nan 0.000 0.498 42 I N 0.251 120.969 120.570 0.247 0.000 2.179 42 I HA -0.322 3.847 4.170 -0.002 0.000 0.242 42 I C 2.636 178.759 176.117 0.010 0.000 1.088 42 I CA 1.589 62.968 61.300 0.131 0.000 1.357 42 I CB -0.554 37.489 38.000 0.071 0.000 1.051 42 I HN 0.154 nan 8.210 nan 0.000 0.409 43 K N 1.917 122.317 120.400 -0.001 0.000 2.009 43 K HA -0.214 4.105 4.320 -0.002 0.000 0.210 43 K C 2.011 178.624 176.600 0.022 0.000 1.049 43 K CA 1.850 58.146 56.287 0.014 0.000 0.929 43 K CB -0.164 32.341 32.500 0.007 0.000 0.714 43 K HN 0.294 nan 8.250 nan 0.000 0.440 44 K N 0.370 120.754 120.400 -0.027 0.000 2.057 44 K HA -0.097 4.222 4.320 -0.002 0.000 0.206 44 K C 2.063 178.613 176.600 -0.084 0.000 1.050 44 K CA 1.134 57.390 56.287 -0.052 0.000 0.935 44 K CB -0.035 32.417 32.500 -0.080 0.000 0.715 44 K HN 0.121 nan 8.250 nan 0.000 0.439 45 E N 0.511 120.625 120.200 -0.143 0.000 2.085 45 E HA -0.160 4.189 4.350 -0.002 0.000 0.194 45 E C 1.926 178.473 176.600 -0.088 0.000 0.994 45 E CA 1.224 57.536 56.400 -0.147 0.000 0.801 45 E CB -0.252 29.348 29.700 -0.167 0.000 0.743 45 E HN 0.218 nan 8.360 nan 0.000 0.453 46 F N 1.779 121.571 119.950 -0.263 0.000 2.146 46 F HA -0.141 4.384 4.527 -0.005 0.000 0.298 46 F C 2.076 177.729 175.800 -0.245 0.000 1.096 46 F CA 1.194 58.926 58.000 -0.447 0.000 1.275 46 F CB -0.280 38.106 39.000 -1.022 0.000 1.008 46 F HN -0.043 nan 8.300 nan 0.000 0.480 47 D N -0.074 120.390 120.400 0.107 0.000 2.123 47 D HA -0.166 4.473 4.640 -0.002 0.000 0.196 47 D C 2.233 178.571 176.300 0.064 0.000 0.992 47 D CA 1.230 55.352 54.000 0.203 0.000 0.833 47 D CB -0.236 40.639 40.800 0.125 0.000 0.954 47 D HN 0.207 nan 8.370 nan 0.000 0.455 48 K N 0.256 120.633 120.400 -0.038 0.000 2.031 48 K HA -0.038 4.281 4.320 -0.002 0.000 0.205 48 K C 2.049 178.555 176.600 -0.157 0.000 1.049 48 K CA 0.864 57.099 56.287 -0.087 0.000 0.939 48 K CB 0.181 32.617 32.500 -0.107 0.000 0.717 48 K HN 0.013 nan 8.250 nan 0.000 0.438 49 K N -0.823 119.407 120.400 -0.284 0.000 2.076 49 K HA -0.079 4.240 4.320 -0.002 0.000 0.204 49 K C 1.223 177.456 176.600 -0.613 0.000 1.051 49 K CA 1.182 57.148 56.287 -0.535 0.000 0.949 49 K CB 0.183 32.188 32.500 -0.826 0.000 0.726 49 K HN 0.196 nan 8.250 nan 0.000 0.443 50 Y N 0.486 120.691 120.300 -0.159 0.000 2.557 50 Y HA 0.181 4.729 4.550 -0.003 0.000 0.247 50 Y C -0.789 175.240 175.900 0.214 0.000 1.164 50 Y CA -0.755 57.371 58.100 0.043 0.000 1.218 50 Y CB 0.298 38.795 38.460 0.061 0.000 1.210 50 Y HN 0.097 nan 8.280 nan 0.000 0.529 51 N N -0.633 118.209 118.700 0.238 0.000 4.497 51 N HA -0.136 4.603 4.740 -0.002 0.000 0.341 51 N C -3.106 172.548 175.510 0.240 0.000 1.998 51 N CA -0.509 52.648 53.050 0.177 0.000 2.907 51 N CB -0.560 37.994 38.487 0.112 0.000 0.374 51 N HN -0.077 nan 8.380 nan 0.000 0.762 52 P HA 0.082 nan 4.420 nan 0.000 0.271 52 P C -0.676 176.553 177.300 -0.120 0.000 1.233 52 P CA 0.193 63.321 63.100 0.046 0.000 0.789 52 P CB 0.527 32.228 31.700 0.001 0.000 0.951 53 T N 1.398 115.792 114.554 -0.267 0.000 2.815 53 T HA 0.337 4.686 4.350 -0.002 0.000 0.289 53 T C -0.801 173.569 174.700 -0.550 0.000 1.000 53 T CA -0.176 61.757 62.100 -0.278 0.000 0.958 53 T CB 0.148 68.877 68.868 -0.231 0.000 0.944 53 T HN 0.258 nan 8.240 nan 0.000 0.442 54 W N 1.688 122.752 121.300 -0.394 0.000 2.415 54 W HA 0.578 5.241 4.660 0.005 0.000 0.355 54 W C 0.316 176.340 176.519 -0.825 0.000 1.161 54 W CA -0.412 56.659 57.345 -0.457 0.000 1.315 54 W CB 0.724 30.106 29.460 -0.130 0.000 1.261 54 W HN 0.661 nan 8.180 nan 0.000 0.636 55 H N 0.280 119.236 119.070 -0.190 0.000 2.771 55 H HA 0.514 5.069 4.556 -0.001 0.000 0.361 55 H C -1.120 174.119 175.328 -0.148 0.000 1.108 55 H CA -0.823 55.047 56.048 -0.298 0.000 1.201 55 H CB 1.812 31.187 29.762 -0.645 0.000 1.681 55 H HN 0.432 nan 8.280 nan 0.000 0.534 56 C N 4.818 124.157 119.300 0.064 0.000 2.535 56 C HA 0.659 5.118 4.460 -0.002 0.000 0.319 56 C C -1.438 173.553 174.990 0.002 0.000 1.171 56 C CA -0.476 58.570 59.018 0.047 0.000 1.394 56 C CB -0.126 27.611 27.740 -0.004 0.000 1.990 56 C HN 0.692 nan 8.230 nan 0.000 0.466 57 I N 6.234 126.776 120.570 -0.046 0.000 2.465 57 I HA 0.601 4.770 4.170 -0.002 0.000 0.291 57 I C -0.475 175.472 176.117 -0.283 0.000 1.014 57 I CA -0.606 60.540 61.300 -0.257 0.000 1.093 57 I CB 1.518 39.209 38.000 -0.516 0.000 1.267 57 I HN 0.355 nan 8.210 nan 0.000 0.431 58 V N 4.434 124.191 119.914 -0.261 0.000 2.623 58 V HA 0.958 5.077 4.120 -0.002 0.000 0.304 58 V C 0.160 176.226 176.094 -0.048 0.000 1.054 58 V CA -0.315 61.920 62.300 -0.108 0.000 0.882 58 V CB 1.881 33.661 31.823 -0.071 0.000 1.002 58 V HN 1.049 nan 8.190 nan 0.000 0.424 59 G N 3.576 112.478 108.800 0.171 0.000 2.466 59 G HA2 0.455 4.414 3.960 -0.002 0.000 0.291 59 G HA3 0.455 4.414 3.960 -0.002 0.000 0.291 59 G C -0.443 174.616 174.900 0.265 0.000 1.460 59 G CA -0.745 44.492 45.100 0.228 0.000 0.791 59 G HN 0.495 nan 8.290 nan 0.000 0.505 60 R N -0.386 120.225 120.500 0.184 0.000 2.246 60 R HA 0.205 4.544 4.340 -0.002 0.000 0.199 60 R C 0.598 176.976 176.300 0.130 0.000 0.984 60 R CA 0.407 56.592 56.100 0.142 0.000 1.015 60 R CB 0.368 30.731 30.300 0.106 0.000 0.930 60 R HN 0.382 nan 8.270 nan 0.000 0.475 61 N N 0.615 119.418 118.700 0.171 0.000 2.621 61 N HA 0.115 4.854 4.740 -0.002 0.000 0.271 61 N C -1.673 173.969 175.510 0.221 0.000 1.181 61 N CA -0.290 52.832 53.050 0.121 0.000 0.805 61 N CB 0.868 39.414 38.487 0.098 0.000 1.351 61 N HN -0.052 nan 8.380 nan 0.000 0.539 62 F N -0.107 119.879 119.950 0.060 0.000 2.668 62 F HA 0.831 5.356 4.527 -0.003 0.000 0.309 62 F C -0.430 175.390 175.800 0.034 0.000 1.117 62 F CA -0.902 57.119 58.000 0.036 0.000 0.951 62 F CB 0.991 40.002 39.000 0.019 0.000 1.323 62 F HN 0.128 nan 8.300 nan 0.000 0.451 63 G N 0.063 108.943 108.800 0.135 0.000 2.569 63 G HA2 0.688 4.647 3.960 -0.002 0.000 0.300 63 G HA3 0.688 4.647 3.960 -0.002 0.000 0.300 63 G C -1.699 173.309 174.900 0.179 0.000 1.269 63 G CA -0.660 44.463 45.100 0.038 0.000 0.959 63 G HN 1.331 nan 8.290 nan 0.000 0.478 64 S N -1.057 114.700 115.700 0.095 0.000 2.579 64 S HA 0.709 5.178 4.470 -0.002 0.000 0.272 64 S C -1.904 172.766 174.600 0.117 0.000 1.141 64 S CA -0.823 57.444 58.200 0.111 0.000 0.843 64 S CB 2.124 65.390 63.200 0.109 0.000 1.122 64 S HN 0.994 nan 8.310 nan 0.000 0.468 65 Y N 1.432 121.693 120.300 -0.065 0.000 2.301 65 Y HA 0.536 5.085 4.550 -0.001 0.000 0.325 65 Y C -0.867 174.960 175.900 -0.121 0.000 1.103 65 Y CA -0.516 57.529 58.100 -0.091 0.000 1.182 65 Y CB 1.460 39.881 38.460 -0.065 0.000 1.139 65 Y HN 1.043 nan 8.280 nan 0.000 0.443 66 V N 1.289 120.967 119.914 -0.393 0.000 3.040 66 V HA 0.749 4.868 4.120 -0.002 0.000 0.312 66 V C -0.693 175.151 176.094 -0.417 0.000 1.115 66 V CA -0.712 61.361 62.300 -0.379 0.000 0.998 66 V CB 2.064 33.449 31.823 -0.729 0.000 1.042 66 V HN 0.584 nan 8.190 nan 0.000 0.433 67 T N 3.472 117.885 114.554 -0.234 0.000 2.753 67 T HA 0.545 4.894 4.350 -0.002 0.000 0.297 67 T C -0.497 174.156 174.700 -0.079 0.000 0.981 67 T CA 0.106 62.080 62.100 -0.211 0.000 0.956 67 T CB -0.299 68.495 68.868 -0.123 0.000 0.936 67 T HN 1.189 nan 8.240 nan 0.000 0.463 68 H N 0.538 119.526 119.070 -0.138 0.000 2.463 68 H HA 0.580 5.136 4.556 -0.001 0.000 0.332 68 H C -0.006 175.365 175.328 0.071 0.000 1.127 68 H CA -1.096 54.997 56.048 0.075 0.000 1.238 68 H CB 0.797 30.610 29.762 0.085 0.000 1.478 68 H HN 0.535 nan 8.280 nan 0.000 0.499 69 E N 2.754 123.102 120.200 0.246 0.000 2.376 69 E HA 0.013 4.361 4.350 -0.002 0.000 0.266 69 E C -0.210 176.595 176.600 0.342 0.000 1.009 69 E CA -0.412 56.092 56.400 0.173 0.000 0.902 69 E CB 0.562 30.336 29.700 0.123 0.000 0.972 69 E HN 0.748 nan 8.360 nan 0.000 0.439 70 T N 4.086 118.743 114.554 0.171 0.000 2.903 70 T HA -0.133 4.216 4.350 -0.002 0.000 0.299 70 T C 0.367 175.173 174.700 0.176 0.000 1.041 70 T CA 0.561 62.771 62.100 0.183 0.000 1.138 70 T CB 0.027 68.940 68.868 0.075 0.000 1.040 70 T HN 0.719 nan 8.240 nan 0.000 0.524 71 R N 2.185 122.750 120.500 0.107 0.000 3.994 71 R HA -0.165 4.174 4.340 -0.002 0.000 0.403 71 R C -0.332 175.806 176.300 -0.270 0.000 1.126 71 R CA 1.694 57.726 56.100 -0.114 0.000 1.143 71 R CB -2.771 27.380 30.300 -0.249 0.000 1.695 71 R HN 0.928 nan 8.270 nan 0.000 0.555 72 H N -1.519 117.700 119.070 0.248 0.000 2.535 72 H HA 0.503 5.057 4.556 -0.003 0.000 0.232 72 H C -1.115 174.441 175.328 0.381 0.000 1.405 72 H CA -0.257 55.944 56.048 0.256 0.000 1.224 72 H CB 0.406 30.135 29.762 -0.056 0.000 1.763 72 H HN 0.122 nan 8.280 nan 0.000 0.529 73 F N 1.588 121.642 119.950 0.174 0.000 2.605 73 F HA 0.517 5.044 4.527 0.000 0.000 0.320 73 F C -2.228 173.611 175.800 0.064 0.000 1.159 73 F CA -0.953 57.070 58.000 0.039 0.000 0.999 73 F CB 1.148 39.777 39.000 -0.618 0.000 1.258 73 F HN 0.148 nan 8.300 nan 0.000 0.464 74 I N 6.381 126.647 120.570 -0.508 0.000 2.722 74 I HA 0.469 4.637 4.170 -0.002 0.000 0.295 74 I C -2.308 173.543 176.117 -0.443 0.000 1.161 74 I CA -0.894 60.172 61.300 -0.390 0.000 1.032 74 I CB 2.217 40.202 38.000 -0.026 0.000 1.244 74 I HN 0.702 nan 8.210 nan 0.000 0.421 75 Y N 8.586 128.667 120.300 -0.366 0.000 2.331 75 Y HA 0.642 5.191 4.550 -0.001 0.000 0.326 75 Y C -1.773 174.159 175.900 0.053 0.000 1.020 75 Y CA -1.176 56.803 58.100 -0.201 0.000 1.136 75 Y CB 1.271 39.605 38.460 -0.210 0.000 1.157 75 Y HN 0.431 nan 8.280 nan 0.000 0.444 76 F N 3.580 123.186 119.950 -0.573 0.000 2.645 76 F HA 0.734 5.261 4.527 -0.000 0.000 0.310 76 F C -2.430 173.101 175.800 -0.449 0.000 1.102 76 F CA -1.772 55.995 58.000 -0.388 0.000 0.952 76 F CB 1.126 40.021 39.000 -0.175 0.000 1.326 76 F HN 0.274 nan 8.300 nan 0.000 0.456 77 Y N 1.727 121.949 120.300 -0.131 0.000 2.420 77 Y HA 0.715 5.263 4.550 -0.003 0.000 0.334 77 Y C -0.563 175.372 175.900 0.059 0.000 1.094 77 Y CA -0.959 57.059 58.100 -0.138 0.000 1.126 77 Y CB 2.074 40.452 38.460 -0.136 0.000 1.217 77 Y HN 0.595 nan 8.280 nan 0.000 0.462 78 L N 3.308 124.634 121.223 0.171 0.000 2.366 78 L HA 0.546 4.885 4.340 -0.002 0.000 0.266 78 L C 0.616 177.560 176.870 0.123 0.000 1.010 78 L CA -0.216 54.718 54.840 0.157 0.000 0.879 78 L CB 0.691 42.836 42.059 0.143 0.000 1.228 78 L HN 0.991 nan 8.230 nan 0.000 0.439 79 G N 2.556 111.420 108.800 0.106 0.000 2.531 79 G HA2 -0.355 3.603 3.960 -0.002 0.000 0.274 79 G HA3 -0.355 3.603 3.960 -0.002 0.000 0.274 79 G C 0.419 175.381 174.900 0.103 0.000 1.159 79 G CA 0.266 45.407 45.100 0.069 0.000 0.969 79 G HN 0.518 nan 8.290 nan 0.000 0.554 80 Q N -0.238 119.622 119.800 0.100 0.000 2.425 80 Q HA 0.430 4.769 4.340 -0.002 0.000 0.204 80 Q C 1.094 177.254 176.000 0.267 0.000 0.933 80 Q CA 0.478 56.366 55.803 0.142 0.000 0.939 80 Q CB 0.540 29.316 28.738 0.064 0.000 1.044 80 Q HN 0.529 nan 8.270 nan 0.000 0.513 81 V N 1.522 121.543 119.914 0.179 0.000 2.455 81 V HA 0.483 4.602 4.120 -0.002 0.000 0.273 81 V C 0.085 176.095 176.094 -0.140 0.000 1.045 81 V CA -0.703 61.633 62.300 0.061 0.000 0.976 81 V CB 0.586 32.422 31.823 0.021 0.000 0.993 81 V HN 0.193 nan 8.190 nan 0.000 0.475 82 A N 7.284 129.890 122.820 -0.356 0.000 2.310 82 A HA 0.812 5.131 4.320 -0.002 0.000 0.299 82 A C -0.518 176.863 177.584 -0.338 0.000 1.147 82 A CA -0.483 51.047 52.037 -0.846 0.000 0.818 82 A CB 0.466 18.774 19.000 -1.153 0.000 1.096 82 A HN 0.635 nan 8.150 nan 0.000 0.495 83 I N 2.852 123.043 120.570 -0.632 0.000 2.447 83 I HA 0.342 4.511 4.170 -0.002 0.000 0.287 83 I C -0.962 175.000 176.117 -0.257 0.000 1.023 83 I CA -0.487 60.500 61.300 -0.522 0.000 1.083 83 I CB 1.251 38.587 38.000 -1.106 0.000 1.245 83 I HN 0.567 nan 8.210 nan 0.000 0.434 84 L N 8.136 129.402 121.223 0.072 0.000 2.325 84 L HA 0.716 5.055 4.340 -0.002 0.000 0.281 84 L C -1.509 175.462 176.870 0.169 0.000 1.004 84 L CA -0.487 54.473 54.840 0.201 0.000 0.823 84 L CB 1.626 43.872 42.059 0.312 0.000 1.236 84 L HN 0.518 nan 8.230 nan 0.000 0.415 85 L N 6.984 128.313 121.223 0.177 0.000 2.476 85 L HA 0.833 5.172 4.340 -0.002 0.000 0.269 85 L C -1.540 175.627 176.870 0.495 0.000 0.965 85 L CA -0.265 54.719 54.840 0.240 0.000 0.845 85 L CB 1.565 43.605 42.059 -0.032 0.000 1.259 85 L HN 0.616 nan 8.230 nan 0.000 0.403 86 F N 1.979 122.176 119.950 0.411 0.000 2.713 86 F HA 0.696 5.221 4.527 -0.002 0.000 0.311 86 F C -1.597 174.291 175.800 0.147 0.000 1.141 86 F CA -1.136 57.096 58.000 0.387 0.000 0.939 86 F CB 1.243 40.483 39.000 0.399 0.000 1.325 86 F HN 0.323 nan 8.300 nan 0.000 0.453 87 K N 1.137 121.387 120.400 -0.249 0.000 2.156 87 K HA 0.552 4.871 4.320 -0.002 0.000 0.254 87 K C -0.505 176.160 176.600 0.109 0.000 0.950 87 K CA -1.119 54.901 56.287 -0.444 0.000 0.849 87 K CB 1.967 33.972 32.500 -0.826 0.000 1.100 87 K HN 0.742 nan 8.250 nan 0.000 0.434 88 S N 0.707 116.478 115.700 0.118 0.000 2.564 88 S HA 0.282 4.751 4.470 -0.002 0.000 0.278 88 S C 0.213 174.877 174.600 0.106 0.000 1.333 88 S CA -0.505 57.833 58.200 0.231 0.000 1.048 88 S CB 0.393 63.681 63.200 0.146 0.000 0.900 88 S HN 0.677 nan 8.310 nan 0.000 0.505 89 G N 0.000 108.855 108.800 0.091 0.000 5.446 89 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 89 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 89 G CA 0.000 45.104 45.100 0.007 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925