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 2v48_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.326 55.300 0.044 0.000 0.988 1 M CB 0.000 32.625 32.600 0.041 0.000 1.302 2 R N -0.459 120.045 120.500 0.006 0.000 2.710 2 R HA 0.644 4.984 4.340 -0.000 0.000 0.270 2 R C -1.056 174.988 176.300 -0.426 0.000 1.021 2 R CA -1.024 54.950 56.100 -0.211 0.000 0.889 2 R CB 3.156 33.284 30.300 -0.286 0.000 1.243 2 R HN 0.603 nan 8.270 nan 0.000 0.464 3 R N 1.490 121.689 120.500 -0.501 0.000 2.390 3 R HA 0.304 4.644 4.340 -0.000 0.000 0.291 3 R C -1.293 174.623 176.300 -0.640 0.000 1.070 3 R CA 0.165 56.035 56.100 -0.384 0.000 1.014 3 R CB 0.524 30.714 30.300 -0.183 0.000 1.007 3 R HN 0.470 nan 8.270 nan 0.000 0.466 4 Y N 1.185 121.480 120.300 -0.009 0.000 2.433 4 Y HA 0.194 4.744 4.550 -0.000 0.000 0.337 4 Y C -0.608 175.251 175.900 -0.068 0.000 1.026 4 Y CA -0.881 57.207 58.100 -0.021 0.000 1.037 4 Y CB 2.205 40.646 38.460 -0.032 0.000 1.245 4 Y HN 0.517 nan 8.280 nan 0.000 0.443 5 E N 2.832 123.114 120.200 0.136 0.000 2.079 5 E HA 0.301 4.650 4.350 -0.000 0.000 0.252 5 E C -0.899 175.689 176.600 -0.020 0.000 0.992 5 E CA -0.444 55.959 56.400 0.005 0.000 0.829 5 E CB 0.823 30.717 29.700 0.324 0.000 1.158 5 E HN 0.347 nan 8.360 nan 0.000 0.435 6 V N 3.889 123.720 119.914 -0.138 0.000 2.324 6 V HA -0.017 4.103 4.120 -0.000 0.000 0.244 6 V C 0.640 176.761 176.094 0.045 0.000 1.144 6 V CA -0.089 62.189 62.300 -0.038 0.000 1.158 6 V CB -1.026 30.767 31.823 -0.050 0.000 1.254 6 V HN 0.570 nan 8.190 nan 0.000 0.492 7 N N 3.907 122.680 118.700 0.121 0.000 2.326 7 N HA 0.639 5.379 4.740 -0.000 0.000 0.239 7 N C -0.559 175.037 175.510 0.143 0.000 1.301 7 N CA -0.306 52.865 53.050 0.201 0.000 0.909 7 N CB 0.888 39.501 38.487 0.211 0.000 1.156 7 N HN 0.453 nan 8.380 nan 0.000 0.462 8 I N 0.036 120.682 120.570 0.127 0.000 2.842 8 I HA 0.208 4.378 4.170 -0.000 0.000 0.296 8 I C -1.353 174.735 176.117 -0.047 0.000 1.538 8 I CA -0.742 60.596 61.300 0.064 0.000 0.994 8 I CB 2.070 40.160 38.000 0.150 0.000 1.372 8 I HN 0.137 nan 8.210 nan 0.000 0.478 9 V N 4.765 124.616 119.914 -0.104 0.000 3.049 9 V HA 0.667 4.787 4.120 -0.000 0.000 0.309 9 V C -1.081 174.974 176.094 -0.065 0.000 1.148 9 V CA -0.659 61.508 62.300 -0.222 0.000 0.990 9 V CB 2.432 34.002 31.823 -0.422 0.000 1.039 9 V HN 0.420 nan 8.190 nan 0.000 0.430 10 L N 1.376 122.604 121.223 0.008 0.000 2.376 10 L HA 0.523 4.863 4.340 -0.000 0.000 0.258 10 L C 0.071 176.974 176.870 0.056 0.000 1.013 10 L CA -0.496 54.369 54.840 0.042 0.000 0.822 10 L CB 1.679 43.770 42.059 0.052 0.000 1.388 10 L HN 0.655 nan 8.230 nan 0.000 0.413 11 N N 3.211 121.924 118.700 0.021 0.000 2.365 11 N HA -0.011 4.729 4.740 -0.000 0.000 0.265 11 N C -1.785 173.756 175.510 0.053 0.000 1.288 11 N CA -0.669 52.396 53.050 0.025 0.000 0.869 11 N CB 1.135 39.625 38.487 0.005 0.000 1.071 11 N HN 0.399 nan 8.380 nan 0.000 0.480 12 P HA -0.165 nan 4.420 nan 0.000 0.208 12 P C 0.054 177.395 177.300 0.068 0.000 1.189 12 P CA 1.098 64.266 63.100 0.113 0.000 0.931 12 P CB -0.020 31.738 31.700 0.098 0.000 0.783 13 N N 1.278 120.005 118.700 0.044 0.000 2.921 13 N HA 0.005 4.745 4.740 -0.000 0.000 0.325 13 N C -0.052 175.464 175.510 0.009 0.000 1.194 13 N CA 0.561 53.627 53.050 0.026 0.000 1.184 13 N CB -0.783 37.717 38.487 0.021 0.000 1.433 13 N HN 0.209 nan 8.380 nan 0.000 0.539 14 L N 1.571 122.794 121.223 -0.000 0.000 2.386 14 L HA 0.352 4.692 4.340 -0.000 0.000 0.271 14 L C -0.484 176.363 176.870 -0.040 0.000 0.993 14 L CA -0.674 54.148 54.840 -0.030 0.000 0.819 14 L CB 1.998 44.023 42.059 -0.057 0.000 1.294 14 L HN 0.200 nan 8.230 nan 0.000 0.414 15 D N 2.902 123.279 120.400 -0.038 0.000 2.383 15 D HA 0.180 4.820 4.640 -0.000 0.000 0.248 15 D C 0.733 177.000 176.300 -0.056 0.000 1.170 15 D CA -0.397 53.582 54.000 -0.034 0.000 0.977 15 D CB 0.923 41.709 40.800 -0.022 0.000 1.120 15 D HN 0.402 nan 8.370 nan 0.000 0.481 16 Q N 1.036 120.811 119.800 -0.042 0.000 1.921 16 Q HA -0.159 4.181 4.340 -0.000 0.000 0.208 16 Q C 2.263 178.235 176.000 -0.047 0.000 0.994 16 Q CA 1.646 57.420 55.803 -0.048 0.000 0.857 16 Q CB -1.278 27.447 28.738 -0.023 0.000 0.925 16 Q HN 0.645 nan 8.270 nan 0.000 0.421 17 S N 1.532 117.214 115.700 -0.031 0.000 2.461 17 S HA -0.294 4.176 4.470 -0.000 0.000 0.266 17 S C 1.932 176.512 174.600 -0.034 0.000 1.138 17 S CA 2.176 60.360 58.200 -0.027 0.000 1.146 17 S CB -0.386 62.802 63.200 -0.020 0.000 1.042 17 S HN 0.427 nan 8.310 nan 0.000 0.448 18 Q N -0.262 119.513 119.800 -0.042 0.000 2.269 18 Q HA 0.218 4.558 4.340 -0.000 0.000 0.201 18 Q C 2.287 178.248 176.000 -0.065 0.000 0.946 18 Q CA 0.389 56.164 55.803 -0.047 0.000 0.877 18 Q CB -0.116 28.596 28.738 -0.043 0.000 0.963 18 Q HN 0.548 nan 8.270 nan 0.000 0.472 19 L N 0.361 121.529 121.223 -0.092 0.000 2.056 19 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 19 L C 2.191 179.006 176.870 -0.092 0.000 1.078 19 L CA 1.121 55.879 54.840 -0.137 0.000 0.749 19 L CB -0.285 41.633 42.059 -0.236 0.000 0.901 19 L HN 0.146 nan 8.230 nan 0.000 0.433 20 A N -0.108 122.674 122.820 -0.062 0.000 2.139 20 A HA -0.170 4.150 4.320 -0.000 0.000 0.221 20 A C 2.030 179.598 177.584 -0.026 0.000 1.159 20 A CA 1.322 53.341 52.037 -0.031 0.000 0.662 20 A CB -0.515 18.474 19.000 -0.020 0.000 0.796 20 A HN 0.447 nan 8.150 nan 0.000 0.463 21 L N -0.571 120.630 121.223 -0.037 0.000 2.004 21 L HA -0.061 4.279 4.340 -0.000 0.000 0.205 21 L C 2.447 179.296 176.870 -0.036 0.000 1.089 21 L CA 1.494 56.313 54.840 -0.034 0.000 0.756 21 L CB -1.791 40.246 42.059 -0.037 0.000 0.900 21 L HN 0.355 nan 8.230 nan 0.000 0.440 22 E N 0.589 120.763 120.200 -0.043 0.000 2.236 22 E HA -0.265 4.085 4.350 -0.000 0.000 0.205 22 E C 2.025 178.609 176.600 -0.027 0.000 1.028 22 E CA 1.402 57.779 56.400 -0.039 0.000 0.827 22 E CB -0.106 29.567 29.700 -0.044 0.000 0.735 22 E HN 0.497 nan 8.360 nan 0.000 0.470 23 K N 0.267 120.660 120.400 -0.012 0.000 1.991 23 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 23 K C 2.216 178.808 176.600 -0.013 0.000 1.038 23 K CA 1.151 57.449 56.287 0.018 0.000 0.943 23 K CB -0.327 32.207 32.500 0.056 0.000 0.736 23 K HN 0.213 nan 8.250 nan 0.000 0.440 24 E N 1.387 121.580 120.200 -0.012 0.000 2.208 24 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 24 E C 1.819 178.392 176.600 -0.045 0.000 1.014 24 E CA 1.403 57.789 56.400 -0.023 0.000 0.819 24 E CB -0.283 29.405 29.700 -0.020 0.000 0.735 24 E HN 0.142 nan 8.360 nan 0.000 0.469 25 I N 1.537 122.077 120.570 -0.051 0.000 2.133 25 I HA -0.193 3.977 4.170 -0.000 0.000 0.238 25 I C 2.723 178.784 176.117 -0.092 0.000 1.074 25 I CA 0.992 62.251 61.300 -0.067 0.000 1.342 25 I CB -1.098 36.867 38.000 -0.059 0.000 1.053 25 I HN 0.203 nan 8.210 nan 0.000 0.404 26 I N 0.740 121.252 120.570 -0.097 0.000 2.315 26 I HA -0.326 3.844 4.170 -0.000 0.000 0.251 26 I C 2.663 178.673 176.117 -0.178 0.000 1.125 26 I CA 1.141 62.351 61.300 -0.149 0.000 1.392 26 I CB -0.307 37.585 38.000 -0.179 0.000 1.065 26 I HN 0.362 nan 8.210 nan 0.000 0.424 27 Q N 0.502 120.223 119.800 -0.132 0.000 2.049 27 Q HA -0.138 4.202 4.340 -0.000 0.000 0.198 27 Q C 2.288 178.224 176.000 -0.108 0.000 0.971 27 Q CA 1.378 57.114 55.803 -0.112 0.000 0.833 27 Q CB -0.482 28.222 28.738 -0.056 0.000 0.896 27 Q HN 0.504 nan 8.270 nan 0.000 0.434 28 R N 0.525 120.964 120.500 -0.101 0.000 2.159 28 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 28 R C 2.150 178.352 176.300 -0.163 0.000 1.131 28 R CA 1.000 57.034 56.100 -0.111 0.000 0.982 28 R CB -0.321 29.919 30.300 -0.099 0.000 0.868 28 R HN 0.231 nan 8.270 nan 0.000 0.453 29 A N 1.516 124.228 122.820 -0.180 0.000 1.823 29 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 29 A C 2.056 179.503 177.584 -0.229 0.000 1.227 29 A CA 1.047 52.936 52.037 -0.246 0.000 0.616 29 A CB -0.936 17.953 19.000 -0.185 0.000 0.874 29 A HN 0.148 nan 8.150 nan 0.000 0.455 30 L N -0.605 120.528 121.223 -0.149 0.000 2.017 30 L HA -0.384 3.956 4.340 -0.000 0.000 0.234 30 L C 2.547 179.384 176.870 -0.056 0.000 1.097 30 L CA 2.439 57.228 54.840 -0.084 0.000 0.816 30 L CB -1.377 40.602 42.059 -0.134 0.000 0.914 30 L HN 0.552 nan 8.230 nan 0.000 0.444 31 E N -0.129 120.027 120.200 -0.073 0.000 2.164 31 E HA -0.329 4.021 4.350 -0.000 0.000 0.206 31 E C 1.980 178.553 176.600 -0.045 0.000 1.032 31 E CA 2.056 58.426 56.400 -0.049 0.000 0.832 31 E CB -0.469 29.198 29.700 -0.054 0.000 0.742 31 E HN 0.564 nan 8.360 nan 0.000 0.460 32 N N -0.325 118.315 118.700 -0.100 0.000 2.106 32 N HA -0.141 4.598 4.740 -0.000 0.000 0.188 32 N C 1.426 176.928 175.510 -0.012 0.000 1.029 32 N CA 0.608 53.591 53.050 -0.112 0.000 0.848 32 N CB -0.052 38.288 38.487 -0.244 0.000 1.007 32 N HN 0.220 nan 8.380 nan 0.000 0.423 33 Y N 0.122 120.393 120.300 -0.049 0.000 2.688 33 Y HA 0.027 4.576 4.550 -0.000 0.000 0.311 33 Y C 1.378 177.253 175.900 -0.042 0.000 1.185 33 Y CA -0.075 57.995 58.100 -0.050 0.000 1.336 33 Y CB 0.136 38.555 38.460 -0.068 0.000 1.015 33 Y HN 0.314 nan 8.280 nan 0.000 0.522 34 G N 0.508 109.373 108.800 0.109 0.000 2.149 34 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.235 34 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.235 34 G C 0.053 174.981 174.900 0.047 0.000 1.018 34 G CA -0.066 45.070 45.100 0.060 0.000 0.728 34 G HN 0.529 nan 8.290 nan 0.000 0.508 35 A N 0.500 123.344 122.820 0.040 0.000 2.545 35 A HA 0.559 4.878 4.320 -0.000 0.000 0.297 35 A C 0.949 178.545 177.584 0.020 0.000 1.340 35 A CA 0.355 52.406 52.037 0.023 0.000 1.016 35 A CB -0.039 18.957 19.000 -0.007 0.000 1.122 35 A HN 0.660 nan 8.150 nan 0.000 0.537 36 R N 3.707 124.226 120.500 0.032 0.000 2.309 36 R HA 0.336 4.676 4.340 -0.000 0.000 0.331 36 R C -0.417 175.902 176.300 0.033 0.000 1.116 36 R CA -0.276 55.842 56.100 0.031 0.000 0.970 36 R CB -0.051 30.269 30.300 0.034 0.000 1.024 36 R HN 0.506 nan 8.270 nan 0.000 0.472 37 V N 3.846 123.778 119.914 0.030 0.000 3.051 37 V HA 0.071 4.191 4.120 -0.000 0.000 0.306 37 V C 0.927 177.046 176.094 0.042 0.000 1.083 37 V CA 0.084 62.407 62.300 0.038 0.000 1.104 37 V CB 1.401 33.257 31.823 0.055 0.000 1.027 37 V HN 0.864 nan 8.190 nan 0.000 0.483 38 E N 0.942 121.168 120.200 0.043 0.000 3.034 38 E HA 0.294 4.644 4.350 -0.000 0.000 0.237 38 E C 0.007 176.653 176.600 0.076 0.000 1.117 38 E CA -0.673 55.759 56.400 0.053 0.000 0.969 38 E CB 0.614 30.343 29.700 0.049 0.000 2.998 38 E HN 0.583 nan 8.360 nan 0.000 0.581 39 K N 0.761 121.218 120.400 0.096 0.000 2.393 39 K HA 0.620 4.940 4.320 -0.000 0.000 0.241 39 K C -1.448 175.258 176.600 0.178 0.000 1.055 39 K CA -0.652 55.742 56.287 0.179 0.000 0.951 39 K CB 2.185 34.865 32.500 0.301 0.000 1.285 39 K HN 0.058 nan 8.250 nan 0.000 0.500 40 V N 0.744 120.864 119.914 0.343 0.000 2.915 40 V HA 0.286 4.406 4.120 -0.000 0.000 0.282 40 V C -2.197 174.072 176.094 0.292 0.000 1.445 40 V CA -0.489 61.977 62.300 0.278 0.000 0.953 40 V CB 1.976 33.786 31.823 -0.021 0.000 1.140 40 V HN 0.906 nan 8.190 nan 0.000 0.440 41 E N 3.804 124.232 120.200 0.380 0.000 2.288 41 E HA 0.493 4.843 4.350 -0.000 0.000 0.268 41 E C -1.128 175.490 176.600 0.030 0.000 0.885 41 E CA -0.639 55.804 56.400 0.072 0.000 0.767 41 E CB 2.788 32.382 29.700 -0.176 0.000 1.220 41 E HN 0.736 nan 8.360 nan 0.000 0.427 42 E N 3.153 123.349 120.200 -0.007 0.000 3.568 42 E HA 0.096 4.446 4.350 -0.000 0.000 0.213 42 E C 0.206 176.761 176.600 -0.075 0.000 1.197 42 E CA -0.127 56.270 56.400 -0.006 0.000 1.126 42 E CB 0.115 29.853 29.700 0.064 0.000 1.285 42 E HN 0.391 nan 8.360 nan 0.000 0.418 43 L N 1.473 122.638 121.223 -0.096 0.000 2.369 43 L HA -0.130 4.210 4.340 -0.000 0.000 0.220 43 L C 1.491 178.234 176.870 -0.211 0.000 1.119 43 L CA 1.864 56.617 54.840 -0.144 0.000 0.780 43 L CB -1.412 40.551 42.059 -0.160 0.000 0.906 43 L HN 0.664 nan 8.230 nan 0.000 0.442 44 G N -0.797 107.780 108.800 -0.371 0.000 2.539 44 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.256 44 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.256 44 G C -0.195 174.292 174.900 -0.689 0.000 1.233 44 G CA 0.002 44.625 45.100 -0.794 0.000 0.936 44 G HN 0.409 nan 8.290 nan 0.000 0.571 45 L N 1.120 122.147 121.223 -0.327 0.000 2.482 45 L HA 0.705 5.045 4.340 -0.000 0.000 0.273 45 L C 0.646 177.486 176.870 -0.051 0.000 1.228 45 L CA 0.374 55.198 54.840 -0.026 0.000 0.827 45 L CB 0.380 42.501 42.059 0.103 0.000 1.099 45 L HN 0.905 nan 8.230 nan 0.000 0.494 46 R N 2.572 123.082 120.500 0.016 0.000 2.692 46 R HA 0.406 4.746 4.340 -0.000 0.000 0.269 46 R C -1.301 174.989 176.300 -0.017 0.000 1.030 46 R CA -0.858 55.187 56.100 -0.091 0.000 0.882 46 R CB 1.301 31.381 30.300 -0.366 0.000 1.250 46 R HN 0.727 nan 8.270 nan 0.000 0.465 47 R N 1.220 121.684 120.500 -0.059 0.000 2.407 47 R HA 0.554 4.894 4.340 -0.000 0.000 0.303 47 R C -0.441 175.833 176.300 -0.044 0.000 0.981 47 R CA -0.575 55.510 56.100 -0.026 0.000 0.905 47 R CB 0.975 31.259 30.300 -0.026 0.000 1.099 47 R HN 0.435 nan 8.270 nan 0.000 0.459 48 L N 2.549 123.756 121.223 -0.027 0.000 2.360 48 L HA 0.394 4.734 4.340 -0.000 0.000 0.271 48 L C 1.201 178.045 176.870 -0.043 0.000 1.057 48 L CA -0.346 54.453 54.840 -0.068 0.000 0.803 48 L CB 1.683 43.662 42.059 -0.134 0.000 1.207 48 L HN 0.800 nan 8.230 nan 0.000 0.445 49 A N 2.133 124.941 122.820 -0.020 0.000 2.066 49 A HA -0.013 4.306 4.320 -0.000 0.000 0.218 49 A C 0.129 177.841 177.584 0.214 0.000 1.157 49 A CA 1.072 53.174 52.037 0.109 0.000 0.670 49 A CB -0.349 18.767 19.000 0.195 0.000 0.804 49 A HN 0.663 nan 8.150 nan 0.000 0.453 50 Y N -2.785 117.540 120.300 0.043 0.000 2.441 50 Y HA 0.595 5.145 4.550 -0.000 0.000 0.334 50 Y C -3.127 172.800 175.900 0.046 0.000 1.061 50 Y CA -4.038 54.085 58.100 0.039 0.000 1.032 50 Y CB 0.286 38.768 38.460 0.036 0.000 1.266 50 Y HN -0.086 nan 8.280 nan 0.000 0.441 51 P HA 0.051 nan 4.420 nan 0.000 0.257 51 P C -0.269 177.064 177.300 0.056 0.000 1.189 51 P CA 0.665 63.796 63.100 0.052 0.000 0.780 51 P CB 0.762 32.503 31.700 0.068 0.000 0.772 52 I N 3.176 123.738 120.570 -0.014 0.000 2.256 52 I HA 0.221 4.391 4.170 -0.000 0.000 0.294 52 I C 0.719 176.849 176.117 0.023 0.000 1.127 52 I CA -0.255 61.049 61.300 0.007 0.000 1.247 52 I CB -0.310 37.659 38.000 -0.052 0.000 1.460 52 I HN 0.505 nan 8.210 nan 0.000 0.511 53 A N 6.002 128.848 122.820 0.044 0.000 2.429 53 A HA -0.205 4.115 4.320 -0.000 0.000 0.290 53 A C 1.252 178.852 177.584 0.027 0.000 1.439 53 A CA 0.745 52.803 52.037 0.034 0.000 0.731 53 A CB -1.127 17.888 19.000 0.026 0.000 1.138 53 A HN 0.837 nan 8.150 nan 0.000 0.384 54 K N -1.525 118.894 120.400 0.031 0.000 3.658 54 K HA -0.205 4.115 4.320 -0.000 0.000 0.372 54 K C -0.136 176.478 176.600 0.023 0.000 0.598 54 K CA 1.872 58.175 56.287 0.026 0.000 1.635 54 K CB -1.551 30.962 32.500 0.021 0.000 1.178 54 K HN 0.888 nan 8.250 nan 0.000 0.470 55 D N 2.608 123.019 120.400 0.020 0.000 2.365 55 D HA 0.117 4.756 4.640 -0.000 0.000 0.237 55 D C -1.356 174.951 176.300 0.012 0.000 1.190 55 D CA -1.255 52.756 54.000 0.018 0.000 0.867 55 D CB 1.028 41.840 40.800 0.019 0.000 1.050 55 D HN 0.122 nan 8.370 nan 0.000 0.491 56 P HA -0.044 nan 4.420 nan 0.000 0.245 56 P C -0.241 177.066 177.300 0.011 0.000 1.212 56 P CA 0.427 63.531 63.100 0.007 0.000 0.774 56 P CB 0.762 32.471 31.700 0.015 0.000 0.999 57 Q N -0.229 119.590 119.800 0.032 0.000 2.375 57 Q HA 0.681 5.021 4.340 -0.000 0.000 0.271 57 Q C -0.320 175.739 176.000 0.098 0.000 1.074 57 Q CA -0.846 54.994 55.803 0.063 0.000 0.808 57 Q CB 2.691 31.464 28.738 0.059 0.000 1.327 57 Q HN -0.055 nan 8.270 nan 0.000 0.441 58 G N 1.132 110.042 108.800 0.183 0.000 2.732 58 G HA2 0.308 4.268 3.960 -0.000 0.000 0.295 58 G HA3 0.308 4.268 3.960 -0.000 0.000 0.295 58 G C -1.900 173.174 174.900 0.290 0.000 1.456 58 G CA -0.484 44.722 45.100 0.177 0.000 1.050 58 G HN 0.543 nan 8.290 nan 0.000 0.525 59 Y N 2.833 123.191 120.300 0.098 0.000 2.605 59 Y HA 0.437 4.987 4.550 -0.000 0.000 0.336 59 Y C -0.343 175.616 175.900 0.098 0.000 1.111 59 Y CA 0.094 58.277 58.100 0.139 0.000 1.422 59 Y CB 0.087 38.587 38.460 0.067 0.000 1.193 59 Y HN 0.360 nan 8.280 nan 0.000 0.526 60 F N 5.076 124.829 119.950 -0.328 0.000 2.410 60 F HA 0.635 5.162 4.527 -0.000 0.000 0.324 60 F C -0.360 175.359 175.800 -0.135 0.000 1.093 60 F CA -0.344 57.568 58.000 -0.146 0.000 1.028 60 F CB 0.796 39.717 39.000 -0.131 0.000 1.309 60 F HN 0.349 nan 8.300 nan 0.000 0.499 61 L N -1.184 120.166 121.223 0.211 0.000 2.736 61 L HA 0.527 4.867 4.340 -0.000 0.000 0.273 61 L C -1.898 175.142 176.870 0.284 0.000 0.901 61 L CA -0.741 54.212 54.840 0.188 0.000 1.094 61 L CB 1.059 43.293 42.059 0.291 0.000 1.628 61 L HN 0.690 nan 8.230 nan 0.000 0.345 62 W N -0.184 121.004 121.300 -0.187 0.000 3.518 62 W HA 0.442 5.102 4.660 0.000 0.000 0.312 62 W C -2.504 173.735 176.519 -0.467 0.000 0.916 62 W CA -0.719 56.557 57.345 -0.116 0.000 0.924 62 W CB 0.198 29.621 29.460 -0.062 0.000 1.281 62 W HN 0.298 nan 8.180 nan 0.000 0.545 63 Y N 4.508 124.218 120.300 -0.984 0.000 2.379 63 Y HA 0.208 4.758 4.550 -0.000 0.000 0.342 63 Y C 0.110 175.364 175.900 -1.075 0.000 1.126 63 Y CA -0.870 56.685 58.100 -0.908 0.000 1.310 63 Y CB 1.473 39.722 38.460 -0.351 0.000 1.115 63 Y HN 0.430 nan 8.280 nan 0.000 0.505 64 Q N 3.867 122.816 119.800 -1.419 0.000 2.281 64 Q HA 0.524 4.864 4.340 -0.000 0.000 0.267 64 Q C -0.756 175.122 176.000 -0.203 0.000 1.053 64 Q CA -0.224 55.233 55.803 -0.577 0.000 0.905 64 Q CB 0.699 29.339 28.738 -0.163 0.000 1.195 64 Q HN 0.588 nan 8.270 nan 0.000 0.398 65 V N 0.254 120.128 119.914 -0.067 0.000 3.206 65 V HA 0.616 4.736 4.120 -0.000 0.000 0.305 65 V C -1.119 175.026 176.094 0.085 0.000 1.257 65 V CA -1.147 61.161 62.300 0.014 0.000 1.057 65 V CB 1.920 33.752 31.823 0.014 0.000 1.075 65 V HN 0.848 nan 8.190 nan 0.000 0.443 66 E N 1.624 121.871 120.200 0.078 0.000 2.222 66 E HA 0.896 5.246 4.350 -0.000 0.000 0.267 66 E C -0.658 176.020 176.600 0.131 0.000 0.963 66 E CA -0.674 55.784 56.400 0.097 0.000 0.837 66 E CB 1.959 31.686 29.700 0.046 0.000 1.183 66 E HN 0.993 nan 8.360 nan 0.000 0.403 67 M N 0.043 119.742 119.600 0.164 0.000 3.306 67 M HA 0.333 4.813 4.480 -0.000 0.000 0.270 67 M C -2.990 173.409 176.300 0.164 0.000 0.870 67 M CA -1.356 54.023 55.300 0.133 0.000 0.838 67 M CB 1.633 34.290 32.600 0.094 0.000 1.575 67 M HN 0.128 nan 8.290 nan 0.000 0.573 68 P HA 0.233 nan 4.420 nan 0.000 0.296 68 P C -0.145 177.195 177.300 0.067 0.000 1.306 68 P CA -0.106 63.040 63.100 0.077 0.000 0.818 68 P CB 1.251 32.968 31.700 0.029 0.000 0.969 69 E N 5.267 125.535 120.200 0.113 0.000 2.024 69 E HA -0.343 4.006 4.350 -0.000 0.000 0.236 69 E C 1.003 177.583 176.600 -0.033 0.000 0.995 69 E CA 2.067 58.522 56.400 0.092 0.000 0.904 69 E CB -1.990 27.762 29.700 0.086 0.000 0.823 69 E HN 0.639 nan 8.360 nan 0.000 0.552 70 D N 2.010 122.390 120.400 -0.033 0.000 1.686 70 D HA -0.381 4.259 4.640 -0.000 0.000 0.614 70 D C 1.826 178.044 176.300 -0.137 0.000 0.720 70 D CA 2.631 56.588 54.000 -0.071 0.000 1.723 70 D CB -1.172 39.593 40.800 -0.059 0.000 0.449 70 D HN 0.378 nan 8.370 nan 0.000 0.294 71 R N 0.693 121.090 120.500 -0.170 0.000 2.273 71 R HA -0.264 4.076 4.340 -0.000 0.000 0.229 71 R C 2.528 178.622 176.300 -0.344 0.000 1.104 71 R CA 2.872 58.794 56.100 -0.297 0.000 0.870 71 R CB -1.291 28.833 30.300 -0.293 0.000 0.894 71 R HN 0.364 nan 8.270 nan 0.000 0.421 72 V N 1.565 121.285 119.914 -0.324 0.000 2.479 72 V HA -0.512 3.608 4.120 -0.000 0.000 0.219 72 V C 1.750 177.679 176.094 -0.275 0.000 1.028 72 V CA 2.703 64.796 62.300 -0.344 0.000 1.079 72 V CB -0.732 30.833 31.823 -0.430 0.000 0.999 72 V HN 0.586 nan 8.190 nan 0.000 0.480 73 N N -0.267 118.301 118.700 -0.220 0.000 2.036 73 N HA -0.230 4.510 4.740 -0.000 0.000 0.199 73 N C 1.510 176.920 175.510 -0.166 0.000 1.036 73 N CA 2.265 55.220 53.050 -0.158 0.000 0.870 73 N CB -0.840 37.574 38.487 -0.121 0.000 1.055 73 N HN 0.742 nan 8.380 nan 0.000 0.436 74 D N 1.290 121.538 120.400 -0.253 0.000 2.126 74 D HA -0.173 4.467 4.640 -0.000 0.000 0.190 74 D C 2.267 178.482 176.300 -0.142 0.000 1.001 74 D CA 0.702 54.541 54.000 -0.268 0.000 0.841 74 D CB -0.444 40.015 40.800 -0.570 0.000 0.949 74 D HN 0.206 nan 8.370 nan 0.000 0.446 75 L N 0.848 121.902 121.223 -0.281 0.000 1.997 75 L HA -0.303 4.037 4.340 -0.000 0.000 0.216 75 L C 2.612 179.509 176.870 0.044 0.000 1.074 75 L CA 1.667 56.567 54.840 0.100 0.000 0.763 75 L CB -0.423 41.631 42.059 -0.008 0.000 0.890 75 L HN -0.001 nan 8.230 nan 0.000 0.434 76 A N -0.066 122.722 122.820 -0.053 0.000 1.863 76 A HA -0.369 3.951 4.320 -0.000 0.000 0.218 76 A C 2.363 179.942 177.584 -0.009 0.000 1.233 76 A CA 2.633 54.645 52.037 -0.041 0.000 0.655 76 A CB -0.963 18.000 19.000 -0.062 0.000 0.839 76 A HN 0.502 nan 8.150 nan 0.000 0.454 77 R N -0.401 120.094 120.500 -0.007 0.000 2.073 77 R HA -0.216 4.124 4.340 -0.000 0.000 0.234 77 R C 2.218 178.536 176.300 0.030 0.000 1.134 77 R CA 2.097 58.201 56.100 0.007 0.000 0.952 77 R CB -0.392 29.909 30.300 0.001 0.000 0.850 77 R HN 0.629 nan 8.270 nan 0.000 0.433 78 E N 0.823 121.071 120.200 0.079 0.000 2.035 78 E HA -0.238 4.112 4.350 -0.000 0.000 0.204 78 E C 2.032 178.650 176.600 0.030 0.000 1.025 78 E CA 2.320 58.777 56.400 0.096 0.000 0.835 78 E CB -0.482 29.373 29.700 0.258 0.000 0.764 78 E HN 0.440 nan 8.360 nan 0.000 0.457 79 L N -0.088 121.153 121.223 0.030 0.000 1.956 79 L HA -0.216 4.124 4.340 -0.000 0.000 0.216 79 L C 2.723 179.584 176.870 -0.015 0.000 1.073 79 L CA 1.993 56.824 54.840 -0.015 0.000 0.762 79 L CB -0.672 41.372 42.059 -0.024 0.000 0.889 79 L HN 0.138 nan 8.230 nan 0.000 0.433 80 R N 0.127 120.623 120.500 -0.007 0.000 2.417 80 R HA -0.110 4.229 4.340 -0.000 0.000 0.220 80 R C 1.997 178.293 176.300 -0.007 0.000 1.128 80 R CA 0.584 56.679 56.100 -0.007 0.000 1.048 80 R CB -0.478 29.819 30.300 -0.004 0.000 0.835 80 R HN 0.494 nan 8.270 nan 0.000 0.483 81 I N 0.539 121.104 120.570 -0.008 0.000 2.252 81 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 81 I C 1.076 177.185 176.117 -0.013 0.000 1.102 81 I CA 0.938 62.233 61.300 -0.009 0.000 1.385 81 I CB -0.114 37.879 38.000 -0.012 0.000 1.064 81 I HN 0.087 nan 8.210 nan 0.000 0.414 82 R N 1.663 122.152 120.500 -0.018 0.000 2.827 82 R HA -0.001 4.339 4.340 -0.000 0.000 0.269 82 R C 0.517 176.808 176.300 -0.015 0.000 1.048 82 R CA 0.084 56.172 56.100 -0.019 0.000 1.173 82 R CB 0.088 30.374 30.300 -0.024 0.000 1.070 82 R HN 0.132 nan 8.270 nan 0.000 0.498 83 D N 0.727 121.119 120.400 -0.014 0.000 2.232 83 D HA -0.056 4.584 4.640 -0.000 0.000 0.220 83 D C 1.276 177.569 176.300 -0.013 0.000 0.982 83 D CA 0.829 54.822 54.000 -0.011 0.000 0.892 83 D CB -0.378 40.416 40.800 -0.009 0.000 1.040 83 D HN 0.425 nan 8.370 nan 0.000 0.463 84 N N 0.891 119.582 118.700 -0.015 0.000 2.314 84 N HA -0.120 4.619 4.740 -0.000 0.000 0.191 84 N C 0.545 176.046 175.510 -0.016 0.000 1.007 84 N CA 0.353 53.393 53.050 -0.017 0.000 0.883 84 N CB -0.139 38.334 38.487 -0.024 0.000 0.969 84 N HN 0.078 nan 8.380 nan 0.000 0.441 85 V N 3.486 123.390 119.914 -0.017 0.000 1.935 85 V HA 0.040 4.160 4.120 -0.000 0.000 0.262 85 V C 1.517 177.595 176.094 -0.026 0.000 1.726 85 V CA -0.105 62.184 62.300 -0.019 0.000 1.656 85 V CB -0.458 31.354 31.823 -0.018 0.000 1.532 85 V HN 0.113 nan 8.190 nan 0.000 0.509 86 R N 1.473 121.953 120.500 -0.033 0.000 2.227 86 R HA -0.162 4.178 4.340 -0.000 0.000 0.259 86 R C 1.118 177.393 176.300 -0.042 0.000 1.139 86 R CA 1.568 57.644 56.100 -0.041 0.000 0.969 86 R CB -0.224 30.035 30.300 -0.067 0.000 0.903 86 R HN 0.547 nan 8.270 nan 0.000 0.452 87 R N -0.884 119.581 120.500 -0.059 0.000 3.070 87 R HA 0.175 4.514 4.340 -0.000 0.000 0.249 87 R C -1.666 174.612 176.300 -0.038 0.000 1.124 87 R CA -0.201 55.876 56.100 -0.037 0.000 1.111 87 R CB 1.266 31.550 30.300 -0.026 0.000 1.268 87 R HN -0.088 nan 8.270 nan 0.000 0.466 88 V N 4.761 124.669 119.914 -0.010 0.000 2.850 88 V HA 0.700 4.820 4.120 -0.000 0.000 0.315 88 V C 0.121 176.228 176.094 0.021 0.000 1.064 88 V CA -0.641 61.660 62.300 0.002 0.000 0.979 88 V CB 1.905 33.726 31.823 -0.002 0.000 1.039 88 V HN 0.820 nan 8.190 nan 0.000 0.452 89 M N 3.498 123.121 119.600 0.038 0.000 2.325 89 M HA 0.653 5.133 4.480 -0.000 0.000 0.285 89 M C -2.478 173.860 176.300 0.062 0.000 1.119 89 M CA -0.288 55.044 55.300 0.054 0.000 0.959 89 M CB 2.059 34.708 32.600 0.081 0.000 1.737 89 M HN 0.419 nan 8.290 nan 0.000 0.486 90 V N 4.390 124.333 119.914 0.048 0.000 2.789 90 V HA 0.817 4.937 4.120 -0.000 0.000 0.311 90 V C -0.975 175.175 176.094 0.093 0.000 1.073 90 V CA -0.686 61.646 62.300 0.053 0.000 0.921 90 V CB 2.145 33.955 31.823 -0.022 0.000 1.009 90 V HN 0.717 nan 8.190 nan 0.000 0.426 91 V N 2.625 122.632 119.914 0.154 0.000 2.876 91 V HA 0.450 4.570 4.120 -0.000 0.000 0.312 91 V C -0.145 176.106 176.094 0.262 0.000 1.085 91 V CA -1.224 61.183 62.300 0.179 0.000 0.945 91 V CB 2.236 34.147 31.823 0.147 0.000 1.017 91 V HN 0.875 nan 8.190 nan 0.000 0.428 92 K N 2.371 122.899 120.400 0.213 0.000 2.307 92 K HA 0.185 4.505 4.320 -0.000 0.000 0.285 92 K C 0.166 176.768 176.600 0.003 0.000 1.073 92 K CA 0.072 56.411 56.287 0.087 0.000 0.996 92 K CB 0.080 32.615 32.500 0.059 0.000 0.994 92 K HN 0.757 nan 8.250 nan 0.000 0.452 93 S N 4.201 119.876 115.700 -0.041 0.000 2.546 93 S HA -0.049 4.421 4.470 -0.000 0.000 0.290 93 S C -0.366 174.221 174.600 -0.023 0.000 1.262 93 S CA -0.192 58.013 58.200 0.008 0.000 1.083 93 S CB 0.330 63.543 63.200 0.022 0.000 0.859 93 S HN 0.641 nan 8.310 nan 0.000 0.495 94 Q N 2.016 121.827 119.800 0.019 0.000 2.413 94 Q HA 0.518 4.858 4.340 -0.000 0.000 0.276 94 Q C -0.989 175.033 176.000 0.038 0.000 1.099 94 Q CA -1.143 54.667 55.803 0.011 0.000 0.814 94 Q CB 1.403 30.144 28.738 0.005 0.000 1.379 94 Q HN 0.495 nan 8.270 nan 0.000 0.436 95 E N 1.493 121.714 120.200 0.035 0.000 2.459 95 E HA 0.041 4.391 4.350 -0.000 0.000 0.264 95 E C -1.980 174.668 176.600 0.082 0.000 1.055 95 E CA -0.961 55.471 56.400 0.053 0.000 0.957 95 E CB -0.145 29.584 29.700 0.049 0.000 0.952 95 E HN 0.420 nan 8.360 nan 0.000 0.448 96 P HA 0.075 nan 4.420 nan 0.000 0.275 96 P C -1.167 176.239 177.300 0.177 0.000 1.227 96 P CA 0.026 63.190 63.100 0.107 0.000 0.781 96 P CB 0.308 32.043 31.700 0.059 0.000 0.906 97 F N 4.411 124.364 119.950 0.006 0.000 2.477 97 F HA 0.495 5.022 4.527 -0.000 0.000 0.335 97 F C -1.393 174.408 175.800 0.002 0.000 1.130 97 F CA -1.199 56.803 58.000 0.004 0.000 0.948 97 F CB 0.873 39.876 39.000 0.006 0.000 1.154 97 F HN -0.003 nan 8.300 nan 0.000 0.439 98 L N 4.503 125.472 121.223 -0.424 0.000 2.365 98 L HA 0.963 5.303 4.340 -0.000 0.000 0.273 98 L C -0.396 176.229 176.870 -0.409 0.000 1.000 98 L CA -1.548 53.104 54.840 -0.315 0.000 0.819 98 L CB 0.553 42.511 42.059 -0.168 0.000 1.284 98 L HN 0.603 nan 8.230 nan 0.000 0.418 99 A N 1.655 124.322 122.820 -0.254 0.000 2.248 99 A HA 0.641 4.961 4.320 -0.000 0.000 0.316 99 A C 0.396 177.905 177.584 -0.127 0.000 1.101 99 A CA -0.399 51.521 52.037 -0.195 0.000 0.875 99 A CB 0.111 19.044 19.000 -0.111 0.000 1.207 99 A HN 0.976 nan 8.150 nan 0.000 0.504 100 N N -1.172 117.472 118.700 -0.094 0.000 2.746 100 N HA -0.136 4.604 4.740 -0.000 0.000 0.250 100 N C 0.466 175.930 175.510 -0.076 0.000 1.055 100 N CA -0.083 52.927 53.050 -0.068 0.000 0.699 100 N CB -1.021 37.433 38.487 -0.055 0.000 0.919 100 N HN 1.402 nan 8.380 nan 0.000 0.548 101 A N 0.000 122.767 122.820 -0.088 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 101 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486