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 3knh_1_R DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.595 176.600 -0.008 0.000 0.000 19 K CA 0.000 56.285 56.287 -0.003 0.000 0.000 19 K CB 0.000 32.499 32.500 -0.002 0.000 0.000 20 A N 1.670 124.483 122.820 -0.011 0.000 2.056 20 A HA 0.165 4.485 4.320 -0.000 0.000 0.230 20 A C -1.317 176.251 177.584 -0.027 0.000 2.771 20 A CA -0.544 51.481 52.037 -0.020 0.000 1.995 20 A CB -0.486 18.499 19.000 -0.026 0.000 0.355 20 A HN 0.050 nan 8.150 nan 0.000 0.878 21 K N 0.647 121.038 120.400 -0.015 0.000 2.511 21 K HA 0.078 4.397 4.320 -0.000 0.000 0.277 21 K C 1.424 178.002 176.600 -0.037 0.000 1.025 21 K CA 0.415 56.696 56.287 -0.010 0.000 1.112 21 K CB 0.827 33.334 32.500 0.013 0.000 0.859 21 K HN 0.265 nan 8.250 nan 0.000 0.485 22 V N 4.279 124.153 119.914 -0.067 0.000 2.214 22 V HA -0.319 3.800 4.120 -0.000 0.000 0.244 22 V C 2.548 178.564 176.094 -0.131 0.000 1.045 22 V CA 2.076 64.272 62.300 -0.173 0.000 0.993 22 V CB -0.550 31.062 31.823 -0.352 0.000 0.633 22 V HN 0.924 nan 8.190 nan 0.000 0.449 23 K N 0.580 120.989 120.400 0.014 0.000 2.169 23 K HA -0.287 4.033 4.320 -0.000 0.000 0.213 23 K C 1.290 177.944 176.600 0.091 0.000 1.050 23 K CA 2.217 58.619 56.287 0.192 0.000 0.935 23 K CB -0.384 32.290 32.500 0.290 0.000 0.722 23 K HN 0.518 nan 8.250 nan 0.000 0.468 24 A N 0.510 123.354 122.820 0.040 0.000 3.105 24 A HA 0.165 4.485 4.320 -0.000 0.000 0.272 24 A C 0.168 177.736 177.584 -0.027 0.000 1.466 24 A CA 0.010 52.060 52.037 0.021 0.000 1.101 24 A CB 0.021 19.038 19.000 0.029 0.000 1.065 24 A HN 0.412 nan 8.150 nan 0.000 0.643 25 T N -1.157 113.353 114.554 -0.072 0.000 3.130 25 T HA 0.357 4.707 4.350 -0.000 0.000 0.288 25 T C 0.108 174.728 174.700 -0.133 0.000 0.936 25 T CA -0.004 62.036 62.100 -0.099 0.000 0.897 25 T CB -0.112 68.678 68.868 -0.130 0.000 1.178 25 T HN 0.266 nan 8.240 nan 0.000 0.543 26 L N 0.914 122.044 121.223 -0.155 0.000 2.323 26 L HA 0.804 5.144 4.340 -0.000 0.000 0.265 26 L C 0.951 177.744 176.870 -0.128 0.000 1.012 26 L CA -1.197 53.503 54.840 -0.233 0.000 0.820 26 L CB 1.553 43.308 42.059 -0.506 0.000 1.334 26 L HN 0.206 nan 8.230 nan 0.000 0.427 27 G N -0.322 108.415 108.800 -0.105 0.000 2.508 27 G HA2 0.196 4.156 3.960 -0.000 0.000 0.278 27 G HA3 0.196 4.156 3.960 -0.000 0.000 0.278 27 G C -0.530 174.446 174.900 0.127 0.000 1.389 27 G CA -0.410 44.694 45.100 0.006 0.000 1.050 27 G HN 0.626 nan 8.290 nan 0.000 0.522 28 E N -0.871 119.432 120.200 0.171 0.000 2.415 28 E HA 0.420 4.770 4.350 -0.000 0.000 0.262 28 E C -0.656 176.193 176.600 0.414 0.000 1.038 28 E CA -0.023 56.537 56.400 0.266 0.000 0.921 28 E CB 0.299 30.079 29.700 0.134 0.000 0.950 28 E HN 0.378 nan 8.360 nan 0.000 0.438 29 F N 0.528 120.493 119.950 0.025 0.000 2.769 29 F HA 0.227 4.754 4.527 -0.000 0.000 0.313 29 F C -1.414 174.394 175.800 0.013 0.000 1.146 29 F CA -1.474 56.538 58.000 0.021 0.000 0.934 29 F CB 0.828 39.851 39.000 0.038 0.000 1.283 29 F HN 0.204 nan 8.300 nan 0.000 0.443 30 D N 3.246 123.568 120.400 -0.129 0.000 2.374 30 D HA 0.207 4.846 4.640 -0.000 0.000 0.240 30 D C 0.380 176.502 176.300 -0.298 0.000 1.229 30 D CA -0.346 53.523 54.000 -0.218 0.000 0.895 30 D CB 0.931 41.684 40.800 -0.079 0.000 1.046 30 D HN 0.782 nan 8.370 nan 0.000 0.498 31 L N 2.057 122.976 121.223 -0.507 0.000 2.955 31 L HA 0.504 4.844 4.340 -0.000 0.000 0.238 31 L C 0.735 177.493 176.870 -0.185 0.000 1.359 31 L CA -0.273 54.333 54.840 -0.389 0.000 1.214 31 L CB 0.068 41.815 42.059 -0.520 0.000 1.600 31 L HN 0.210 nan 8.230 nan 0.000 0.442 32 R N -0.690 119.746 120.500 -0.107 0.000 2.637 32 R HA 0.129 4.468 4.340 -0.000 0.000 0.262 32 R C -0.040 176.282 176.300 0.037 0.000 0.959 32 R CA -0.190 55.893 56.100 -0.028 0.000 1.061 32 R CB 0.441 30.718 30.300 -0.038 0.000 1.610 32 R HN 0.452 nan 8.270 nan 0.000 0.548 33 D N 0.669 121.054 120.400 -0.024 0.000 2.336 33 D HA -0.048 4.592 4.640 -0.000 0.000 0.249 33 D C 0.072 176.309 176.300 -0.104 0.000 1.213 33 D CA -0.318 53.611 54.000 -0.119 0.000 0.870 33 D CB 0.582 41.301 40.800 -0.134 0.000 1.076 33 D HN 0.338 nan 8.370 nan 0.000 0.483 34 Y N 2.109 122.411 120.300 0.003 0.000 2.496 34 Y HA 0.363 4.913 4.550 -0.000 0.000 0.313 34 Y C 1.084 176.988 175.900 0.007 0.000 1.184 34 Y CA -0.353 57.749 58.100 0.003 0.000 1.275 34 Y CB 0.082 38.538 38.460 -0.007 0.000 1.103 34 Y HN 0.244 nan 8.280 nan 0.000 0.513 35 R N 0.298 120.624 120.500 -0.290 0.000 2.521 35 R HA 0.079 4.419 4.340 -0.000 0.000 0.289 35 R C 0.125 176.379 176.300 -0.077 0.000 0.936 35 R CA 0.211 56.208 56.100 -0.172 0.000 1.089 35 R CB 0.209 30.336 30.300 -0.288 0.000 1.348 35 R HN 0.344 nan 8.270 nan 0.000 0.536 36 N N 1.792 120.461 118.700 -0.051 0.000 2.843 36 N HA -0.033 4.707 4.740 -0.000 0.000 0.284 36 N C 1.389 176.914 175.510 0.025 0.000 1.274 36 N CA 0.100 53.147 53.050 -0.005 0.000 1.045 36 N CB -0.347 38.153 38.487 0.022 0.000 1.370 36 N HN -0.028 nan 8.380 nan 0.000 0.525 37 V N -1.041 118.885 119.914 0.019 0.000 2.282 37 V HA -0.480 3.640 4.120 -0.000 0.000 0.253 37 V C 1.827 177.942 176.094 0.035 0.000 1.048 37 V CA 2.348 64.666 62.300 0.030 0.000 1.095 37 V CB -1.227 30.605 31.823 0.014 0.000 0.742 37 V HN 0.434 nan 8.190 nan 0.000 0.483 38 E N 0.153 120.362 120.200 0.014 0.000 2.233 38 E HA -0.260 4.090 4.350 -0.000 0.000 0.210 38 E C 2.145 178.747 176.600 0.003 0.000 1.046 38 E CA 2.070 58.471 56.400 0.001 0.000 0.844 38 E CB -0.562 29.130 29.700 -0.013 0.000 0.741 38 E HN 0.678 nan 8.360 nan 0.000 0.465 39 V N 1.069 120.997 119.914 0.024 0.000 2.214 39 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 39 V C 2.338 178.503 176.094 0.118 0.000 1.051 39 V CA 2.213 64.534 62.300 0.036 0.000 1.003 39 V CB -0.599 31.296 31.823 0.120 0.000 0.635 39 V HN 0.205 nan 8.190 nan 0.000 0.447 40 L N -0.174 121.171 121.223 0.204 0.000 2.017 40 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 40 L C 2.464 179.457 176.870 0.206 0.000 1.073 40 L CA 1.861 56.886 54.840 0.309 0.000 0.745 40 L CB -0.920 41.264 42.059 0.208 0.000 0.894 40 L HN 0.281 nan 8.230 nan 0.000 0.432 41 K N 0.673 121.132 120.400 0.098 0.000 2.259 41 K HA -0.273 4.047 4.320 -0.000 0.000 0.206 41 K C 2.155 178.770 176.600 0.025 0.000 1.044 41 K CA 1.582 57.900 56.287 0.051 0.000 0.931 41 K CB -0.298 32.213 32.500 0.018 0.000 0.726 41 K HN 0.190 nan 8.250 nan 0.000 0.467 42 R N -1.213 119.279 120.500 -0.014 0.000 2.062 42 R HA -0.026 4.314 4.340 -0.000 0.000 0.229 42 R C 1.944 178.163 176.300 -0.136 0.000 1.128 42 R CA 1.576 57.601 56.100 -0.125 0.000 0.960 42 R CB -0.373 29.776 30.300 -0.252 0.000 0.855 42 R HN 0.251 nan 8.270 nan 0.000 0.432 43 F N 0.869 120.823 119.950 0.007 0.000 2.449 43 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 43 F C 0.831 176.646 175.800 0.025 0.000 1.092 43 F CA 0.535 58.550 58.000 0.026 0.000 1.446 43 F CB 0.094 39.125 39.000 0.052 0.000 1.084 43 F HN 0.011 nan 8.300 nan 0.000 0.567 44 L N -0.500 120.813 121.223 0.150 0.000 2.375 44 L HA 0.279 4.618 4.340 -0.000 0.000 0.268 44 L C 0.807 177.712 176.870 0.058 0.000 1.058 44 L CA -0.832 54.072 54.840 0.106 0.000 0.803 44 L CB 1.391 43.501 42.059 0.084 0.000 1.212 44 L HN -0.059 nan 8.230 nan 0.000 0.451 45 S N -0.186 115.547 115.700 0.055 0.000 2.634 45 S HA 0.124 4.594 4.470 -0.000 0.000 0.261 45 S C 0.625 175.242 174.600 0.027 0.000 1.271 45 S CA -0.682 57.540 58.200 0.036 0.000 0.985 45 S CB 0.754 63.978 63.200 0.040 0.000 0.968 45 S HN 0.651 nan 8.310 nan 0.000 0.568 46 E N -0.020 120.191 120.200 0.018 0.000 2.482 46 E HA -0.026 4.324 4.350 -0.000 0.000 0.196 46 E C 0.790 177.403 176.600 0.021 0.000 1.047 46 E CA 0.938 57.347 56.400 0.014 0.000 0.869 46 E CB -0.407 29.298 29.700 0.008 0.000 0.836 46 E HN 0.743 nan 8.360 nan 0.000 0.520 47 T N -1.054 113.517 114.554 0.028 0.000 3.014 47 T HA 0.209 4.559 4.350 -0.000 0.000 0.250 47 T C 1.445 176.173 174.700 0.046 0.000 1.060 47 T CA 0.492 62.612 62.100 0.034 0.000 1.040 47 T CB 0.881 69.769 68.868 0.034 0.000 0.971 47 T HN 0.392 nan 8.240 nan 0.000 0.497 48 G N 2.062 110.891 108.800 0.048 0.000 2.254 48 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.225 48 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.225 48 G C 0.147 175.091 174.900 0.074 0.000 1.003 48 G CA -0.386 44.749 45.100 0.059 0.000 0.622 48 G HN 0.492 nan 8.290 nan 0.000 0.507 49 K N 1.073 121.515 120.400 0.070 0.000 2.591 49 K HA 0.167 4.487 4.320 -0.000 0.000 0.280 49 K C 0.749 177.397 176.600 0.080 0.000 0.964 49 K CA 0.180 56.511 56.287 0.074 0.000 1.014 49 K CB 0.558 33.093 32.500 0.058 0.000 0.877 49 K HN 0.216 nan 8.250 nan 0.000 0.502 50 I N 3.531 124.151 120.570 0.083 0.000 2.533 50 I HA 0.010 4.180 4.170 -0.000 0.000 0.284 50 I C 0.666 176.836 176.117 0.087 0.000 1.109 50 I CA 0.001 61.354 61.300 0.088 0.000 1.412 50 I CB -0.583 37.460 38.000 0.073 0.000 1.396 50 I HN 0.419 nan 8.210 nan 0.000 0.543 51 L N 8.578 129.872 121.223 0.117 0.000 2.436 51 L HA 0.305 4.644 4.340 -0.000 0.000 0.265 51 L C -1.731 175.200 176.870 0.101 0.000 1.168 51 L CA -1.301 53.606 54.840 0.113 0.000 0.815 51 L CB 0.179 42.322 42.059 0.139 0.000 1.109 51 L HN 0.485 nan 8.230 nan 0.000 0.462 52 P HA 0.131 nan 4.420 nan 0.000 0.277 52 P C -0.061 177.282 177.300 0.073 0.000 1.240 52 P CA -0.617 62.522 63.100 0.064 0.000 0.798 52 P CB 1.021 32.750 31.700 0.048 0.000 0.979 53 R N 2.091 122.626 120.500 0.059 0.000 2.174 53 R HA -0.219 4.121 4.340 -0.000 0.000 0.253 53 R C 2.222 178.560 176.300 0.063 0.000 1.165 53 R CA 1.989 58.125 56.100 0.060 0.000 0.984 53 R CB -0.391 29.934 30.300 0.041 0.000 0.873 53 R HN 0.498 nan 8.270 nan 0.000 0.456 54 R N -0.539 119.992 120.500 0.052 0.000 2.107 54 R HA 0.028 4.368 4.340 -0.000 0.000 0.223 54 R C 1.296 177.627 176.300 0.051 0.000 1.138 54 R CA 1.152 57.278 56.100 0.044 0.000 0.900 54 R CB -0.367 29.953 30.300 0.034 0.000 0.814 54 R HN -0.016 nan 8.270 nan 0.000 0.437 55 R N 1.610 122.140 120.500 0.050 0.000 3.457 55 R HA -0.016 4.324 4.340 -0.000 0.000 0.218 55 R C 0.629 176.972 176.300 0.072 0.000 1.833 55 R CA 1.021 57.148 56.100 0.044 0.000 1.554 55 R CB -0.482 29.838 30.300 0.034 0.000 1.143 55 R HN 0.670 nan 8.270 nan 0.000 0.557 56 T N -6.836 107.785 114.554 0.111 0.000 3.245 56 T HA 0.027 4.377 4.350 -0.000 0.000 0.261 56 T C 0.844 175.675 174.700 0.219 0.000 0.842 56 T CA 0.375 62.607 62.100 0.220 0.000 0.858 56 T CB -0.084 68.992 68.868 0.346 0.000 1.262 56 T HN 0.263 nan 8.240 nan 0.000 0.587 57 G N 2.393 111.276 108.800 0.138 0.000 2.222 57 G HA2 0.057 4.017 3.960 -0.000 0.000 0.234 57 G HA3 0.057 4.017 3.960 -0.000 0.000 0.234 57 G C -0.521 174.456 174.900 0.128 0.000 0.698 57 G CA 0.703 45.869 45.100 0.110 0.000 1.094 57 G HN 0.711 nan 8.290 nan 0.000 0.316 58 L N 0.563 121.845 121.223 0.099 0.000 2.218 58 L HA 0.896 5.235 4.340 -0.000 0.000 0.243 58 L C 0.529 177.425 176.870 0.043 0.000 1.132 58 L CA -0.703 54.184 54.840 0.077 0.000 1.052 58 L CB 1.150 43.243 42.059 0.057 0.000 1.599 58 L HN 0.429 nan 8.230 nan 0.000 0.468 59 S N -0.955 114.757 115.700 0.020 0.000 2.473 59 S HA 0.623 5.093 4.470 -0.000 0.000 0.307 59 S C 0.917 175.517 174.600 0.000 0.000 1.094 59 S CA -0.013 58.194 58.200 0.011 0.000 1.070 59 S CB 1.414 64.617 63.200 0.005 0.000 1.019 59 S HN 0.760 nan 8.310 nan 0.000 0.480 60 A N 5.302 128.124 122.820 0.003 0.000 1.942 60 A HA -0.307 4.013 4.320 -0.000 0.000 0.227 60 A C 2.006 179.583 177.584 -0.011 0.000 1.445 60 A CA 2.737 54.773 52.037 -0.001 0.000 0.704 60 A CB -1.191 17.810 19.000 0.001 0.000 0.841 60 A HN 0.929 nan 8.150 nan 0.000 0.495 61 K N -0.656 119.736 120.400 -0.012 0.000 1.972 61 K HA -0.279 4.041 4.320 -0.000 0.000 0.227 61 K C 1.916 178.497 176.600 -0.032 0.000 1.046 61 K CA 2.148 58.423 56.287 -0.020 0.000 1.013 61 K CB -0.406 32.082 32.500 -0.020 0.000 0.741 61 K HN 0.527 nan 8.250 nan 0.000 0.446 62 E N 0.182 120.358 120.200 -0.040 0.000 2.048 62 E HA -0.329 4.021 4.350 -0.000 0.000 0.202 62 E C 2.107 178.664 176.600 -0.072 0.000 1.021 62 E CA 2.110 58.471 56.400 -0.065 0.000 0.825 62 E CB -0.258 29.399 29.700 -0.070 0.000 0.756 62 E HN 0.373 nan 8.360 nan 0.000 0.454 63 Q N 1.104 120.873 119.800 -0.052 0.000 2.084 63 Q HA -0.305 4.035 4.340 -0.000 0.000 0.215 63 Q C 1.914 177.880 176.000 -0.057 0.000 1.020 63 Q CA 2.167 57.939 55.803 -0.052 0.000 0.887 63 Q CB -0.235 28.495 28.738 -0.014 0.000 0.975 63 Q HN 0.171 nan 8.270 nan 0.000 0.413 64 R N -0.400 120.077 120.500 -0.038 0.000 2.148 64 R HA -0.169 4.171 4.340 -0.000 0.000 0.230 64 R C 2.494 178.767 176.300 -0.046 0.000 1.120 64 R CA 2.044 58.124 56.100 -0.033 0.000 0.902 64 R CB -0.940 29.345 30.300 -0.024 0.000 0.839 64 R HN 0.460 nan 8.270 nan 0.000 0.431 65 I N 1.229 121.767 120.570 -0.052 0.000 2.227 65 I HA -0.358 3.812 4.170 -0.000 0.000 0.250 65 I C 2.536 178.607 176.117 -0.077 0.000 1.087 65 I CA 1.177 62.442 61.300 -0.059 0.000 1.352 65 I CB -0.520 37.439 38.000 -0.068 0.000 1.043 65 I HN 0.255 nan 8.210 nan 0.000 0.425 66 L N 1.416 122.571 121.223 -0.113 0.000 1.973 66 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 66 L C 2.704 179.512 176.870 -0.103 0.000 1.073 66 L CA 2.325 57.068 54.840 -0.162 0.000 0.746 66 L CB -1.045 40.848 42.059 -0.276 0.000 0.891 66 L HN 0.157 nan 8.230 nan 0.000 0.433 67 A N -0.332 122.441 122.820 -0.078 0.000 1.915 67 A HA -0.334 3.986 4.320 -0.000 0.000 0.220 67 A C 2.250 179.825 177.584 -0.015 0.000 1.198 67 A CA 2.550 54.568 52.037 -0.032 0.000 0.647 67 A CB -0.820 18.171 19.000 -0.015 0.000 0.825 67 A HN 0.514 nan 8.150 nan 0.000 0.456 68 K N -0.307 120.081 120.400 -0.021 0.000 2.020 68 K HA -0.132 4.188 4.320 -0.000 0.000 0.212 68 K C 2.091 178.688 176.600 -0.006 0.000 1.050 68 K CA 2.204 58.483 56.287 -0.013 0.000 0.929 68 K CB -1.225 31.264 32.500 -0.019 0.000 0.714 68 K HN 0.710 nan 8.250 nan 0.000 0.443 69 T N -0.209 114.345 114.554 -0.000 0.000 2.985 69 T HA 0.062 4.412 4.350 -0.000 0.000 0.266 69 T C 1.957 176.686 174.700 0.048 0.000 1.076 69 T CA 0.723 62.847 62.100 0.040 0.000 1.135 69 T CB -0.201 68.712 68.868 0.074 0.000 0.890 69 T HN 0.051 nan 8.240 nan 0.000 0.480 70 I N 0.989 121.571 120.570 0.020 0.000 2.286 70 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 70 I C 2.568 178.704 176.117 0.031 0.000 1.115 70 I CA 1.288 62.606 61.300 0.031 0.000 1.392 70 I CB -0.239 37.776 38.000 0.024 0.000 1.065 70 I HN 0.241 nan 8.210 nan 0.000 0.418 71 K N 0.646 121.068 120.400 0.036 0.000 1.965 71 K HA -0.161 4.159 4.320 -0.000 0.000 0.214 71 K C 2.144 178.755 176.600 0.018 0.000 1.046 71 K CA 1.191 57.513 56.287 0.057 0.000 0.944 71 K CB -0.331 32.211 32.500 0.071 0.000 0.726 71 K HN 0.036 nan 8.250 nan 0.000 0.441 72 R N 0.280 120.778 120.500 -0.003 0.000 2.246 72 R HA -0.291 4.049 4.340 -0.000 0.000 0.266 72 R C 2.099 178.371 176.300 -0.047 0.000 1.163 72 R CA 1.780 57.846 56.100 -0.057 0.000 0.992 72 R CB -0.377 29.846 30.300 -0.127 0.000 0.895 72 R HN 0.351 nan 8.270 nan 0.000 0.465 73 A N 0.110 122.931 122.820 0.002 0.000 2.016 73 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 73 A C 1.923 179.458 177.584 -0.081 0.000 1.162 73 A CA 1.006 53.055 52.037 0.020 0.000 0.662 73 A CB -0.135 18.901 19.000 0.060 0.000 0.812 73 A HN 0.323 nan 8.150 nan 0.000 0.450 74 R N -0.278 120.110 120.500 -0.187 0.000 2.119 74 R HA 0.149 4.489 4.340 -0.000 0.000 0.222 74 R C 1.732 177.809 176.300 -0.371 0.000 1.088 74 R CA 1.175 57.000 56.100 -0.458 0.000 0.984 74 R CB -0.399 29.324 30.300 -0.962 0.000 0.884 74 R HN 0.517 nan 8.270 nan 0.000 0.447 75 I N 0.658 121.135 120.570 -0.155 0.000 2.226 75 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 75 I C 1.978 178.075 176.117 -0.033 0.000 1.100 75 I CA 0.989 62.273 61.300 -0.028 0.000 1.374 75 I CB -0.277 37.731 38.000 0.013 0.000 1.057 75 I HN 0.114 nan 8.210 nan 0.000 0.413 76 L N 0.319 121.519 121.223 -0.040 0.000 1.961 76 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 76 L C 1.804 178.660 176.870 -0.023 0.000 1.072 76 L CA 2.523 57.356 54.840 -0.011 0.000 0.749 76 L CB -1.643 40.432 42.059 0.027 0.000 0.889 76 L HN 0.531 nan 8.230 nan 0.000 0.432 77 G N -3.199 105.571 108.800 -0.051 0.000 3.784 77 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.220 77 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.220 77 G C 1.023 175.887 174.900 -0.060 0.000 0.895 77 G CA 0.093 45.156 45.100 -0.061 0.000 0.939 77 G HN 0.197 nan 8.290 nan 0.000 0.708 78 L N 0.301 121.495 121.223 -0.048 0.000 1.993 78 L HA 0.313 4.653 4.340 -0.000 0.000 0.206 78 L C 1.661 178.497 176.870 -0.057 0.000 1.074 78 L CA 0.948 55.770 54.840 -0.031 0.000 0.746 78 L CB -0.399 41.661 42.059 0.003 0.000 0.896 78 L HN 0.126 nan 8.230 nan 0.000 0.435 79 L N 0.235 121.403 121.223 -0.092 0.000 2.456 79 L HA 0.276 4.616 4.340 -0.000 0.000 0.257 79 L C -2.086 174.668 176.870 -0.194 0.000 1.162 79 L CA -1.778 52.996 54.840 -0.110 0.000 0.808 79 L CB 0.496 42.498 42.059 -0.096 0.000 1.136 79 L HN -0.046 nan 8.230 nan 0.000 0.466 80 P HA 0.232 nan 4.420 nan 0.000 0.285 80 P C -0.266 176.976 177.300 -0.097 0.000 1.280 80 P CA -0.436 62.597 63.100 -0.111 0.000 0.862 80 P CB 1.375 33.065 31.700 -0.016 0.000 1.153 81 F N -0.709 119.253 119.950 0.020 0.000 2.582 81 F HA 0.217 4.744 4.527 -0.000 0.000 0.290 81 F C 1.058 176.868 175.800 0.017 0.000 1.115 81 F CA 0.915 58.925 58.000 0.018 0.000 1.445 81 F CB 0.235 39.243 39.000 0.013 0.000 1.126 81 F HN 0.212 nan 8.300 nan 0.000 0.574 82 T N -0.454 114.221 114.554 0.201 0.000 2.786 82 T HA 0.422 4.771 4.350 -0.000 0.000 0.316 82 T C -1.451 173.297 174.700 0.080 0.000 1.503 82 T CA -0.879 61.291 62.100 0.118 0.000 1.019 82 T CB 2.601 71.526 68.868 0.094 0.000 1.415 82 T HN 0.133 nan 8.240 nan 0.000 0.496 83 E N 1.097 121.331 120.200 0.056 0.000 2.683 83 E HA 0.257 4.607 4.350 -0.000 0.000 0.389 83 E C -1.039 175.579 176.600 0.031 0.000 1.040 83 E CA -1.150 55.274 56.400 0.040 0.000 0.739 83 E CB 0.485 30.205 29.700 0.033 0.000 1.597 83 E HN 0.066 nan 8.360 nan 0.000 0.381 84 K N 1.555 121.972 120.400 0.028 0.000 2.559 84 K HA 0.078 4.398 4.320 -0.000 0.000 0.279 84 K C 0.064 176.674 176.600 0.017 0.000 0.967 84 K CA -0.172 56.128 56.287 0.022 0.000 1.000 84 K CB 0.273 32.784 32.500 0.019 0.000 0.890 84 K HN 0.432 nan 8.250 nan 0.000 0.501 85 L N 1.558 122.789 121.223 0.015 0.000 2.400 85 L HA 0.375 4.715 4.340 -0.000 0.000 0.264 85 L C -0.470 176.405 176.870 0.009 0.000 1.061 85 L CA -0.784 54.063 54.840 0.012 0.000 0.799 85 L CB 1.690 43.756 42.059 0.011 0.000 1.240 85 L HN 0.329 nan 8.230 nan 0.000 0.461 86 V N 3.101 123.019 119.914 0.007 0.000 2.513 86 V HA 0.543 4.663 4.120 -0.000 0.000 0.299 86 V C -0.657 175.439 176.094 0.004 0.000 1.035 86 V CA -1.130 61.173 62.300 0.005 0.000 0.889 86 V CB 1.406 33.231 31.823 0.004 0.000 0.988 86 V HN 0.819 nan 8.190 nan 0.000 0.440 87 R N 2.854 123.356 120.500 0.004 0.000 1.950 87 R HA -0.209 4.131 4.340 -0.000 0.000 0.285 87 R C -1.109 175.192 176.300 0.003 0.000 1.303 87 R CA 0.886 56.987 56.100 0.003 0.000 1.306 87 R CB -0.684 29.617 30.300 0.002 0.000 3.532 87 R HN 0.921 nan 8.270 nan 0.000 0.383 88 K N 0.000 120.402 120.400 0.003 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.289 56.287 0.003 0.000 0.838 88 K CB 0.000 32.502 32.500 0.004 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543