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 2q30_1_H DATA FIRST_RESID 6 DATA SEQUENCE KSHNLLEAVR FDDQRFVXEL VHESENFKIV SFTFKAGQEL PVHSHNIEGE DATA SEQUENCE LNIVVLEGEG EFVGDGDAVI PAPRGAVLVA PISTPHGVRA VTDXKVLVTI DATA SEQUENCE APPI 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.512 176.600 -0.146 0.000 0.988 6 K CA 0.000 56.230 56.287 -0.095 0.000 0.838 6 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 7 S N 2.811 118.361 115.700 -0.251 0.000 2.599 7 S HA 0.729 5.199 4.470 0.000 0.000 0.294 7 S C -1.127 173.196 174.600 -0.463 0.000 1.094 7 S CA -0.816 57.246 58.200 -0.230 0.000 0.931 7 S CB 1.349 64.493 63.200 -0.093 0.000 1.093 7 S HN 0.574 nan 8.310 nan 0.000 0.488 8 H N 1.258 120.314 119.070 -0.024 0.000 2.782 8 H HA 0.387 4.942 4.556 -0.000 0.000 0.347 8 H C -1.139 174.173 175.328 -0.026 0.000 1.038 8 H CA -0.814 55.219 56.048 -0.025 0.000 1.255 8 H CB 1.426 31.169 29.762 -0.031 0.000 1.623 8 H HN 0.578 nan 8.280 nan 0.000 0.525 9 N N 3.897 122.638 118.700 0.068 0.000 2.719 9 N HA 0.097 4.837 4.740 0.000 0.000 0.243 9 N C 1.356 176.883 175.510 0.028 0.000 1.104 9 N CA -0.152 52.918 53.050 0.034 0.000 0.981 9 N CB 0.938 39.432 38.487 0.012 0.000 1.290 9 N HN 0.549 nan 8.380 nan 0.000 0.513 10 L N 0.491 121.728 121.223 0.024 0.000 2.265 10 L HA -0.035 4.305 4.340 0.000 0.000 0.215 10 L C 1.346 178.203 176.870 -0.022 0.000 1.117 10 L CA 0.985 55.821 54.840 -0.007 0.000 0.782 10 L CB -0.019 42.029 42.059 -0.018 0.000 0.914 10 L HN 0.394 nan 8.230 nan 0.000 0.441 11 L N -0.918 120.303 121.223 -0.005 0.000 2.700 11 L HA 0.081 4.421 4.340 0.000 0.000 0.234 11 L C 1.993 178.865 176.870 0.004 0.000 1.156 11 L CA -0.027 54.812 54.840 -0.001 0.000 0.946 11 L CB 0.063 42.132 42.059 0.017 0.000 1.216 11 L HN 0.224 nan 8.230 nan 0.000 0.493 12 E N 1.640 121.840 120.200 -0.001 0.000 2.060 12 E HA -0.006 4.345 4.350 0.000 0.000 0.189 12 E C 0.894 177.495 176.600 0.001 0.000 0.974 12 E CA 0.831 57.233 56.400 0.004 0.000 0.808 12 E CB 0.303 30.005 29.700 0.003 0.000 0.768 12 E HN 0.322 nan 8.360 nan 0.000 0.453 13 A N 1.392 124.205 122.820 -0.012 0.000 3.317 13 A HA 0.367 4.687 4.320 0.000 0.000 0.307 13 A C -0.781 176.772 177.584 -0.051 0.000 1.003 13 A CA -0.566 51.461 52.037 -0.017 0.000 0.882 13 A CB 0.679 19.672 19.000 -0.012 0.000 1.136 13 A HN 0.051 nan 8.150 nan 0.000 0.488 14 V N 1.650 121.521 119.914 -0.070 0.000 2.585 14 V HA 0.191 4.311 4.120 0.000 0.000 0.296 14 V C 0.857 176.818 176.094 -0.222 0.000 1.035 14 V CA 0.244 62.427 62.300 -0.195 0.000 1.084 14 V CB 0.795 32.472 31.823 -0.244 0.000 0.953 14 V HN 0.717 nan 8.190 nan 0.000 0.483 15 R N 4.483 124.805 120.500 -0.296 0.000 2.288 15 R HA 0.479 4.819 4.340 0.000 0.000 0.326 15 R C -1.477 174.650 176.300 -0.288 0.000 0.959 15 R CA -0.450 55.539 56.100 -0.186 0.000 0.834 15 R CB 0.699 30.933 30.300 -0.110 0.000 1.157 15 R HN 0.535 nan 8.270 nan 0.000 0.470 16 F N 1.737 121.691 119.950 0.008 0.000 2.425 16 F HA 0.300 4.827 4.527 0.000 0.000 0.331 16 F C 0.471 176.279 175.800 0.014 0.000 1.085 16 F CA -0.478 57.535 58.000 0.021 0.000 1.028 16 F CB 1.455 40.477 39.000 0.037 0.000 1.177 16 F HN 0.387 nan 8.300 nan 0.000 0.487 17 D N 0.966 121.496 120.400 0.217 0.000 2.502 17 D HA 0.245 4.885 4.640 0.000 0.000 0.249 17 D C 0.557 176.931 176.300 0.124 0.000 1.092 17 D CA 0.035 54.105 54.000 0.117 0.000 0.839 17 D CB 1.695 42.521 40.800 0.043 0.000 1.264 17 D HN 0.713 nan 8.370 nan 0.000 0.511 18 D N 2.190 122.642 120.400 0.086 0.000 2.178 18 D HA -0.160 4.480 4.640 0.000 0.000 0.202 18 D C 1.681 178.016 176.300 0.058 0.000 0.974 18 D CA 2.332 56.373 54.000 0.067 0.000 0.841 18 D CB -0.573 40.252 40.800 0.041 0.000 0.953 18 D HN 0.543 nan 8.370 nan 0.000 0.478 19 Q N -0.390 119.433 119.800 0.039 0.000 2.083 19 Q HA 0.165 4.505 4.340 0.000 0.000 0.198 19 Q C 1.677 177.690 176.000 0.021 0.000 0.969 19 Q CA 1.628 57.444 55.803 0.021 0.000 0.838 19 Q CB -0.338 28.398 28.738 -0.003 0.000 0.900 19 Q HN 0.924 nan 8.270 nan 0.000 0.436 20 R N -2.418 118.089 120.500 0.012 0.000 2.747 20 R HA 0.620 4.960 4.340 0.000 0.000 0.272 20 R C -0.545 175.769 176.300 0.022 0.000 1.032 20 R CA -0.511 55.573 56.100 -0.026 0.000 0.896 20 R CB 0.288 30.470 30.300 -0.197 0.000 1.253 20 R HN 0.411 nan 8.270 nan 0.000 0.461 21 F N 0.091 120.116 119.950 0.124 0.000 2.490 21 F HA 0.549 5.076 4.527 0.000 0.000 0.336 21 F C -0.146 175.638 175.800 -0.026 0.000 1.178 21 F CA -0.768 57.263 58.000 0.052 0.000 1.301 21 F CB 0.247 39.267 39.000 0.033 0.000 1.175 21 F HN 0.131 nan 8.300 nan 0.000 0.593 25 L N 3.737 124.846 121.223 -0.190 0.000 2.477 25 L HA 0.094 4.434 4.340 0.000 0.000 0.272 25 L C 0.226 176.992 176.870 -0.174 0.000 1.157 25 L CA 0.671 55.414 54.840 -0.162 0.000 0.889 25 L CB 0.960 42.953 42.059 -0.110 0.000 1.158 25 L HN 0.640 nan 8.230 nan 0.000 0.473 26 V N 4.644 124.434 119.914 -0.207 0.000 2.581 26 V HA 0.126 4.246 4.120 0.000 0.000 0.240 26 V C 0.532 176.501 176.094 -0.208 0.000 1.054 26 V CA 0.642 62.739 62.300 -0.339 0.000 1.076 26 V CB -0.384 31.214 31.823 -0.374 0.000 0.748 26 V HN 0.881 nan 8.190 nan 0.000 0.474 27 H N -0.184 118.771 119.070 -0.192 0.000 3.112 27 H HA 0.465 5.021 4.556 0.000 0.000 0.347 27 H C -1.688 173.635 175.328 -0.008 0.000 1.188 27 H CA -0.404 55.604 56.048 -0.067 0.000 1.240 27 H CB 2.378 32.118 29.762 -0.037 0.000 1.920 27 H HN 0.332 nan 8.280 nan 0.000 0.535 28 E N 2.981 122.868 120.200 -0.521 0.000 2.278 28 E HA 0.467 4.817 4.350 0.000 0.000 0.272 28 E C -1.518 174.844 176.600 -0.397 0.000 0.890 28 E CA -0.496 55.724 56.400 -0.300 0.000 0.770 28 E CB 1.842 31.457 29.700 -0.141 0.000 1.212 28 E HN 0.714 nan 8.360 nan 0.000 0.415 29 S N 1.767 117.379 115.700 -0.148 0.000 2.752 29 S HA 0.185 4.655 4.470 0.000 0.000 0.284 29 S C 0.694 175.297 174.600 0.005 0.000 1.189 29 S CA -0.440 57.726 58.200 -0.057 0.000 0.835 29 S CB 0.877 64.116 63.200 0.065 0.000 1.192 29 S HN 0.655 nan 8.310 nan 0.000 0.506 30 E N 0.705 120.901 120.200 -0.007 0.000 2.338 30 E HA -0.105 4.245 4.350 0.000 0.000 0.197 30 E C 0.798 177.381 176.600 -0.029 0.000 1.007 30 E CA 0.953 57.345 56.400 -0.014 0.000 0.849 30 E CB -0.425 29.262 29.700 -0.022 0.000 0.774 30 E HN 0.484 nan 8.360 nan 0.000 0.506 31 N N 0.262 118.920 118.700 -0.071 0.000 2.349 31 N HA 0.090 4.830 4.740 0.000 0.000 0.180 31 N C 0.120 175.566 175.510 -0.106 0.000 1.024 31 N CA 0.823 53.751 53.050 -0.204 0.000 0.869 31 N CB 0.188 38.398 38.487 -0.463 0.000 1.022 31 N HN 0.226 nan 8.380 nan 0.000 0.433 32 F N -0.805 119.185 119.950 0.066 0.000 2.713 32 F HA 0.551 5.078 4.527 -0.000 0.000 0.311 32 F C -0.730 175.110 175.800 0.068 0.000 1.141 32 F CA -2.059 55.978 58.000 0.061 0.000 0.939 32 F CB 0.943 39.979 39.000 0.060 0.000 1.325 32 F HN -0.374 nan 8.300 nan 0.000 0.453 33 K N 1.732 122.287 120.400 0.258 0.000 2.323 33 K HA 0.793 5.113 4.320 0.000 0.000 0.259 33 K C -1.798 174.803 176.600 0.002 0.000 0.947 33 K CA -0.551 55.797 56.287 0.102 0.000 0.819 33 K CB 1.503 34.036 32.500 0.056 0.000 1.109 33 K HN 0.769 nan 8.250 nan 0.000 0.429 34 I N 4.556 125.094 120.570 -0.054 0.000 2.418 34 I HA 0.321 4.492 4.170 0.000 0.000 0.287 34 I C -1.010 175.039 176.117 -0.112 0.000 1.008 34 I CA -1.038 60.181 61.300 -0.135 0.000 1.104 34 I CB 1.955 39.805 38.000 -0.249 0.000 1.264 34 I HN 0.229 nan 8.210 nan 0.000 0.438 35 V N 4.163 124.024 119.914 -0.090 0.000 2.789 35 V HA 0.538 4.658 4.120 0.000 0.000 0.311 35 V C -0.088 175.893 176.094 -0.188 0.000 1.073 35 V CA -0.661 61.532 62.300 -0.178 0.000 0.921 35 V CB 2.169 33.886 31.823 -0.176 0.000 1.009 35 V HN 0.819 nan 8.190 nan 0.000 0.426 36 S N 2.895 118.401 115.700 -0.322 0.000 2.549 36 S HA 0.864 5.334 4.470 0.000 0.000 0.297 36 S C -1.162 173.141 174.600 -0.494 0.000 1.115 36 S CA -0.489 57.575 58.200 -0.228 0.000 1.059 36 S CB 1.315 64.408 63.200 -0.179 0.000 1.046 36 S HN 0.371 nan 8.310 nan 0.000 0.506 37 F N 0.417 120.262 119.950 -0.175 0.000 2.518 37 F HA 0.476 5.004 4.527 0.000 0.000 0.323 37 F C 0.230 175.693 175.800 -0.562 0.000 1.129 37 F CA -0.510 57.249 58.000 -0.402 0.000 0.920 37 F CB 2.589 41.255 39.000 -0.557 0.000 1.160 37 F HN 0.549 nan 8.300 nan 0.000 0.440 38 T N 4.157 118.462 114.554 -0.414 0.000 2.770 38 T HA 0.598 4.948 4.350 0.000 0.000 0.283 38 T C -1.021 173.519 174.700 -0.267 0.000 0.988 38 T CA -0.453 61.443 62.100 -0.341 0.000 0.957 38 T CB 0.313 68.937 68.868 -0.406 0.000 0.930 38 T HN 0.168 nan 8.240 nan 0.000 0.443 39 F N 1.320 121.436 119.950 0.276 0.000 2.482 39 F HA 0.489 5.016 4.527 0.000 0.000 0.331 39 F C 0.703 176.752 175.800 0.414 0.000 1.115 39 F CA -1.202 56.992 58.000 0.324 0.000 0.955 39 F CB 1.446 40.563 39.000 0.194 0.000 1.136 39 F HN 0.147 nan 8.300 nan 0.000 0.452 40 K N 0.898 121.599 120.400 0.502 0.000 2.126 40 K HA 0.703 5.023 4.320 0.000 0.000 0.257 40 K C 0.185 176.892 176.600 0.178 0.000 1.007 40 K CA -0.531 55.886 56.287 0.218 0.000 0.928 40 K CB 1.282 33.847 32.500 0.108 0.000 1.013 40 K HN 0.824 nan 8.250 nan 0.000 0.473 41 A N 0.507 123.363 122.820 0.060 0.000 2.580 41 A HA 0.392 4.712 4.320 0.000 0.000 0.244 41 A C 1.592 179.200 177.584 0.039 0.000 1.045 41 A CA 0.999 53.056 52.037 0.033 0.000 0.761 41 A CB -1.266 17.729 19.000 -0.009 0.000 0.962 41 A HN 1.643 nan 8.150 nan 0.000 0.512 42 G N 1.370 110.181 108.800 0.018 0.000 2.258 42 G HA2 -0.234 3.726 3.960 0.000 0.000 0.233 42 G HA3 -0.234 3.726 3.960 0.000 0.000 0.233 42 G C 0.350 175.275 174.900 0.041 0.000 1.006 42 G CA 0.478 45.587 45.100 0.015 0.000 0.620 42 G HN 0.971 nan 8.290 nan 0.000 0.511 43 Q N 0.568 120.437 119.800 0.114 0.000 2.417 43 Q HA 0.558 4.898 4.340 0.000 0.000 0.241 43 Q C -0.004 176.024 176.000 0.046 0.000 1.008 43 Q CA 0.441 56.378 55.803 0.224 0.000 0.901 43 Q CB 0.963 29.986 28.738 0.476 0.000 1.259 43 Q HN 0.535 nan 8.270 nan 0.000 0.489 44 E N 1.181 121.468 120.200 0.145 0.000 2.343 44 E HA 0.273 4.623 4.350 0.000 0.000 0.278 44 E C -1.921 174.714 176.600 0.059 0.000 0.910 44 E CA -0.807 55.539 56.400 -0.091 0.000 0.757 44 E CB 1.374 31.056 29.700 -0.030 0.000 1.218 44 E HN 0.351 nan 8.360 nan 0.000 0.435 45 L N 5.484 126.601 121.223 -0.176 0.000 2.268 45 L HA 0.482 4.822 4.340 0.000 0.000 0.289 45 L C -2.595 174.232 176.870 -0.071 0.000 1.064 45 L CA -1.793 52.885 54.840 -0.271 0.000 0.824 45 L CB 0.655 42.460 42.059 -0.424 0.000 1.202 45 L HN 0.375 nan 8.230 nan 0.000 0.433 46 P HA 0.002 nan 4.420 nan 0.000 0.267 46 P C -0.612 176.748 177.300 0.100 0.000 1.200 46 P CA -0.195 62.945 63.100 0.066 0.000 0.772 46 P CB 0.428 32.182 31.700 0.091 0.000 0.855 47 V N 5.205 125.134 119.914 0.026 0.000 2.617 47 V HA 0.070 4.190 4.120 0.000 0.000 0.304 47 V C 0.791 176.865 176.094 -0.033 0.000 1.040 47 V CA 0.946 63.217 62.300 -0.048 0.000 1.149 47 V CB -0.916 30.867 31.823 -0.066 0.000 0.914 47 V HN 0.774 nan 8.190 nan 0.000 0.487 48 H N 2.318 121.202 119.070 -0.310 0.000 2.990 48 H HA 0.824 5.380 4.556 0.000 0.000 0.336 48 H C -0.895 174.114 175.328 -0.532 0.000 1.306 48 H CA -0.460 55.387 56.048 -0.334 0.000 1.118 48 H CB 2.044 31.673 29.762 -0.222 0.000 1.856 48 H HN 0.650 nan 8.280 nan 0.000 0.538 49 S N 0.229 115.772 115.700 -0.262 0.000 2.578 49 S HA 0.420 4.890 4.470 0.000 0.000 0.272 49 S C -1.931 172.611 174.600 -0.096 0.000 1.145 49 S CA -0.938 57.190 58.200 -0.119 0.000 0.835 49 S CB 2.043 65.191 63.200 -0.085 0.000 1.104 49 S HN 0.868 nan 8.310 nan 0.000 0.458 50 H N 0.637 119.770 119.070 0.105 0.000 2.689 50 H HA 0.526 5.082 4.556 -0.000 0.000 0.346 50 H C -0.881 174.487 175.328 0.067 0.000 1.037 50 H CA -0.690 55.413 56.048 0.092 0.000 1.234 50 H CB 1.099 30.932 29.762 0.117 0.000 1.572 50 H HN 0.555 nan 8.280 nan 0.000 0.524 51 N N 3.459 122.238 118.700 0.132 0.000 2.744 51 N HA 0.176 4.916 4.740 0.000 0.000 0.290 51 N C -0.713 174.851 175.510 0.090 0.000 1.206 51 N CA 0.267 53.368 53.050 0.086 0.000 1.119 51 N CB -0.091 38.426 38.487 0.050 0.000 1.449 51 N HN 0.554 nan 8.380 nan 0.000 0.514 52 I N -0.610 120.018 120.570 0.096 0.000 2.908 52 I HA 0.164 4.334 4.170 0.000 0.000 0.300 52 I C -0.893 175.257 176.117 0.056 0.000 1.385 52 I CA -0.805 60.538 61.300 0.072 0.000 1.004 52 I CB 1.764 39.810 38.000 0.078 0.000 1.309 52 I HN -0.040 nan 8.210 nan 0.000 0.449 53 E N 3.296 123.518 120.200 0.037 0.000 2.404 53 E HA 0.587 4.937 4.350 0.000 0.000 0.261 53 E C 0.145 176.759 176.600 0.024 0.000 1.074 53 E CA 0.537 56.952 56.400 0.026 0.000 0.917 53 E CB 0.890 30.601 29.700 0.018 0.000 0.965 53 E HN 0.938 nan 8.360 nan 0.000 0.433 54 G N 1.283 110.093 108.800 0.016 0.000 2.357 54 G HA2 0.055 4.015 3.960 0.000 0.000 0.643 54 G HA3 0.055 4.015 3.960 0.000 0.000 0.643 54 G C -1.177 173.722 174.900 -0.002 0.000 1.358 54 G CA -0.877 44.230 45.100 0.010 0.000 0.986 54 G HN 0.379 nan 8.290 nan 0.000 0.620 55 E N -1.347 118.845 120.200 -0.013 0.000 2.416 55 E HA 0.733 5.083 4.350 0.000 0.000 0.273 55 E C -0.265 176.299 176.600 -0.059 0.000 0.935 55 E CA -0.929 55.444 56.400 -0.045 0.000 0.784 55 E CB 2.559 32.235 29.700 -0.039 0.000 1.301 55 E HN 0.885 nan 8.360 nan 0.000 0.454 56 L N -0.593 120.555 121.223 -0.125 0.000 2.327 56 L HA 0.735 5.075 4.340 0.000 0.000 0.258 56 L C -1.016 175.771 176.870 -0.140 0.000 1.024 56 L CA -1.083 53.680 54.840 -0.129 0.000 0.825 56 L CB 1.768 43.701 42.059 -0.210 0.000 1.386 56 L HN 0.538 nan 8.230 nan 0.000 0.417 57 N N 0.239 118.879 118.700 -0.101 0.000 2.240 57 N HA 0.735 5.475 4.740 0.000 0.000 0.302 57 N C -1.543 173.921 175.510 -0.076 0.000 1.106 57 N CA -0.715 52.270 53.050 -0.108 0.000 0.778 57 N CB 2.239 40.682 38.487 -0.072 0.000 1.431 57 N HN 0.767 nan 8.380 nan 0.000 0.479 58 I N 1.452 121.968 120.570 -0.089 0.000 2.439 58 I HA 0.380 4.550 4.170 0.000 0.000 0.285 58 I C -0.882 175.306 176.117 0.118 0.000 1.021 58 I CA -1.311 60.013 61.300 0.039 0.000 1.091 58 I CB 1.835 39.892 38.000 0.096 0.000 1.242 58 I HN 0.393 nan 8.210 nan 0.000 0.439 59 V N 7.847 127.842 119.914 0.136 0.000 2.459 59 V HA 0.441 4.561 4.120 0.000 0.000 0.295 59 V C -0.239 175.957 176.094 0.170 0.000 1.029 59 V CA -0.441 61.947 62.300 0.146 0.000 0.874 59 V CB 2.196 34.065 31.823 0.076 0.000 0.985 59 V HN 0.424 nan 8.190 nan 0.000 0.438 60 V N 8.543 128.562 119.914 0.174 0.000 2.389 60 V HA 0.228 4.348 4.120 0.000 0.000 0.264 60 V C 1.003 177.151 176.094 0.090 0.000 1.049 60 V CA 0.016 62.388 62.300 0.121 0.000 0.932 60 V CB 0.882 32.737 31.823 0.055 0.000 1.011 60 V HN 0.857 nan 8.190 nan 0.000 0.475 61 L N 2.551 123.826 121.223 0.087 0.000 2.249 61 L HA 0.285 4.625 4.340 0.000 0.000 0.207 61 L C 0.852 177.760 176.870 0.063 0.000 1.090 61 L CA 0.768 55.647 54.840 0.064 0.000 0.802 61 L CB 0.184 42.273 42.059 0.051 0.000 0.947 61 L HN 0.633 nan 8.230 nan 0.000 0.453 62 E N -1.071 119.177 120.200 0.080 0.000 2.352 62 E HA 0.517 4.867 4.350 0.000 0.000 0.280 62 E C -0.244 176.418 176.600 0.102 0.000 0.930 62 E CA 0.260 56.713 56.400 0.089 0.000 0.765 62 E CB 1.706 31.470 29.700 0.106 0.000 1.219 62 E HN 0.166 nan 8.360 nan 0.000 0.434 63 G N 2.546 111.395 108.800 0.082 0.000 2.693 63 G HA2 -0.168 3.792 3.960 0.000 0.000 0.226 63 G HA3 -0.168 3.792 3.960 0.000 0.000 0.226 63 G C -0.801 174.113 174.900 0.023 0.000 1.354 63 G CA 0.020 45.160 45.100 0.066 0.000 0.873 63 G HN 0.590 nan 8.290 nan 0.000 0.562 64 E N -0.933 119.264 120.200 -0.005 0.000 2.393 64 E HA 0.676 5.026 4.350 0.000 0.000 0.273 64 E C 0.432 176.969 176.600 -0.105 0.000 0.918 64 E CA -0.438 55.924 56.400 -0.063 0.000 0.773 64 E CB 2.018 31.684 29.700 -0.058 0.000 1.275 64 E HN 1.281 nan 8.360 nan 0.000 0.451 65 G N 0.774 109.460 108.800 -0.190 0.000 2.694 65 G HA2 0.444 4.404 3.960 0.000 0.000 0.246 65 G HA3 0.444 4.404 3.960 0.000 0.000 0.246 65 G C -1.598 173.118 174.900 -0.306 0.000 1.205 65 G CA -0.647 44.309 45.100 -0.240 0.000 0.891 65 G HN 0.558 nan 8.290 nan 0.000 0.515 66 E N -0.701 119.283 120.200 -0.359 0.000 2.343 66 E HA 0.585 4.935 4.350 0.000 0.000 0.278 66 E C -1.782 174.609 176.600 -0.348 0.000 0.910 66 E CA -0.867 55.324 56.400 -0.349 0.000 0.757 66 E CB 2.023 31.619 29.700 -0.173 0.000 1.218 66 E HN 0.179 nan 8.360 nan 0.000 0.435 67 F N 1.071 120.979 119.950 -0.071 0.000 2.412 67 F HA 0.347 4.874 4.527 -0.000 0.000 0.348 67 F C 0.143 175.905 175.800 -0.063 0.000 1.102 67 F CA -0.649 57.310 58.000 -0.068 0.000 1.196 67 F CB 1.401 40.374 39.000 -0.046 0.000 1.144 67 F HN 0.219 nan 8.300 nan 0.000 0.541 68 V N 2.515 122.508 119.914 0.131 0.000 2.459 68 V HA 0.841 4.961 4.120 0.000 0.000 0.295 68 V C 0.313 176.433 176.094 0.042 0.000 1.029 68 V CA -0.526 61.801 62.300 0.045 0.000 0.874 68 V CB 1.060 32.878 31.823 -0.008 0.000 0.985 68 V HN 0.956 nan 8.190 nan 0.000 0.438 69 G N 2.038 110.852 108.800 0.023 0.000 3.262 69 G HA2 0.450 4.410 3.960 0.000 0.000 0.229 69 G HA3 0.450 4.410 3.960 0.000 0.000 0.229 69 G C -1.059 173.835 174.900 -0.010 0.000 1.280 69 G CA -0.534 44.571 45.100 0.007 0.000 0.951 69 G HN 0.595 nan 8.290 nan 0.000 0.589 70 D N -0.655 119.739 120.400 -0.010 0.000 2.455 70 D HA 0.393 5.033 4.640 0.000 0.000 0.241 70 D C 1.416 177.709 176.300 -0.011 0.000 1.138 70 D CA 1.689 55.680 54.000 -0.014 0.000 0.877 70 D CB 0.492 41.286 40.800 -0.010 0.000 1.187 70 D HN 1.240 nan 8.370 nan 0.000 0.451 71 G N 2.398 111.190 108.800 -0.014 0.000 2.179 71 G HA2 -0.264 3.696 3.960 0.000 0.000 0.257 71 G HA3 -0.264 3.696 3.960 0.000 0.000 0.257 71 G C 0.795 175.689 174.900 -0.010 0.000 1.010 71 G CA 1.135 46.229 45.100 -0.011 0.000 0.736 71 G HN 1.494 nan 8.290 nan 0.000 0.513 72 D N -3.077 117.315 120.400 -0.013 0.000 2.945 72 D HA 0.234 4.874 4.640 0.000 0.000 0.225 72 D C 1.317 177.613 176.300 -0.008 0.000 1.158 72 D CA 1.967 55.960 54.000 -0.012 0.000 0.805 72 D CB -1.697 39.096 40.800 -0.013 0.000 1.098 72 D HN 2.475 nan 8.370 nan 0.000 0.426 73 A N -0.474 122.345 122.820 -0.003 0.000 2.401 73 A HA 0.701 5.021 4.320 0.000 0.000 0.259 73 A C 0.943 178.534 177.584 0.012 0.000 1.103 73 A CA 0.393 52.432 52.037 0.003 0.000 0.789 73 A CB 0.927 19.930 19.000 0.005 0.000 1.035 73 A HN 1.929 nan 8.150 nan 0.000 0.491 74 V N 1.035 120.955 119.914 0.010 0.000 2.630 74 V HA 0.799 4.919 4.120 0.000 0.000 0.305 74 V C -0.509 175.603 176.094 0.031 0.000 1.046 74 V CA -0.935 61.374 62.300 0.015 0.000 0.934 74 V CB 1.478 33.293 31.823 -0.014 0.000 1.003 74 V HN 0.621 nan 8.190 nan 0.000 0.451 75 I N 3.459 124.065 120.570 0.061 0.000 2.499 75 I HA 0.527 4.697 4.170 0.000 0.000 0.288 75 I C -2.682 173.455 176.117 0.034 0.000 1.048 75 I CA -2.383 58.970 61.300 0.088 0.000 1.062 75 I CB 2.002 40.114 38.000 0.186 0.000 1.238 75 I HN 0.520 nan 8.210 nan 0.000 0.426 76 P HA 0.110 nan 4.420 nan 0.000 0.265 76 P C -0.493 176.722 177.300 -0.142 0.000 1.193 76 P CA -0.090 62.961 63.100 -0.081 0.000 0.765 76 P CB 0.661 32.336 31.700 -0.042 0.000 0.823 77 A N 5.214 127.827 122.820 -0.346 0.000 2.938 77 A HA 0.457 4.777 4.320 0.000 0.000 0.344 77 A C -2.290 175.123 177.584 -0.285 0.000 1.142 77 A CA -1.504 50.180 52.037 -0.589 0.000 0.841 77 A CB 0.086 18.232 19.000 -1.424 0.000 1.083 77 A HN 0.327 nan 8.150 nan 0.000 0.479 78 P HA 0.120 nan 4.420 nan 0.000 0.274 78 P C -0.095 177.188 177.300 -0.028 0.000 1.256 78 P CA -0.579 62.485 63.100 -0.060 0.000 0.795 78 P CB 0.625 32.312 31.700 -0.022 0.000 1.038 79 R N 0.047 120.544 120.500 -0.006 0.000 2.538 79 R HA 0.203 4.543 4.340 0.000 0.000 0.282 79 R C 1.230 177.551 176.300 0.034 0.000 1.009 79 R CA 1.479 57.591 56.100 0.020 0.000 1.063 79 R CB -1.031 29.284 30.300 0.025 0.000 0.945 79 R HN 0.862 nan 8.270 nan 0.000 0.414 80 G N 1.970 110.801 108.800 0.052 0.000 2.179 80 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 80 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 80 G C 0.103 175.055 174.900 0.086 0.000 0.977 80 G CA 0.084 45.221 45.100 0.060 0.000 0.641 80 G HN 0.933 nan 8.290 nan 0.000 0.533 81 A N -0.500 122.390 122.820 0.117 0.000 2.425 81 A HA 0.676 4.996 4.320 0.000 0.000 0.249 81 A C 0.340 178.090 177.584 0.278 0.000 1.084 81 A CA 0.590 52.750 52.037 0.205 0.000 0.781 81 A CB 1.421 20.578 19.000 0.261 0.000 1.019 81 A HN 1.623 nan 8.150 nan 0.000 0.490 82 V N 4.505 124.527 119.914 0.180 0.000 2.483 82 V HA 0.555 4.675 4.120 0.000 0.000 0.297 82 V C -0.937 175.046 176.094 -0.185 0.000 1.027 82 V CA -0.743 61.586 62.300 0.049 0.000 0.855 82 V CB 1.388 33.217 31.823 0.011 0.000 0.995 82 V HN 0.944 nan 8.190 nan 0.000 0.424 83 L N 7.910 128.808 121.223 -0.542 0.000 2.289 83 L HA 0.736 5.076 4.340 0.000 0.000 0.285 83 L C -0.718 175.917 176.870 -0.392 0.000 1.049 83 L CA 0.319 54.685 54.840 -0.790 0.000 0.804 83 L CB 1.666 42.856 42.059 -1.449 0.000 1.195 83 L HN 0.502 nan 8.230 nan 0.000 0.428 84 V N 5.013 124.759 119.914 -0.280 0.000 2.487 84 V HA 0.944 5.064 4.120 0.000 0.000 0.298 84 V C -0.123 175.864 176.094 -0.178 0.000 1.028 84 V CA -0.112 62.076 62.300 -0.187 0.000 0.860 84 V CB 0.959 32.711 31.823 -0.118 0.000 0.991 84 V HN 1.041 nan 8.190 nan 0.000 0.427 85 A N 6.258 128.971 122.820 -0.178 0.000 2.594 85 A HA 0.973 5.293 4.320 0.000 0.000 0.295 85 A C -3.242 174.264 177.584 -0.130 0.000 1.071 85 A CA -1.693 50.254 52.037 -0.151 0.000 0.685 85 A CB 2.216 21.107 19.000 -0.180 0.000 1.285 85 A HN 0.581 nan 8.150 nan 0.000 0.405 86 P HA 0.297 nan 4.420 nan 0.000 0.271 86 P C 0.752 178.034 177.300 -0.030 0.000 1.218 86 P CA -0.214 62.862 63.100 -0.040 0.000 0.780 86 P CB 0.449 32.145 31.700 -0.007 0.000 0.901 87 I N 1.187 121.756 120.570 -0.002 0.000 2.264 87 I HA -0.278 3.892 4.170 0.000 0.000 0.248 87 I C 1.981 178.227 176.117 0.215 0.000 1.111 87 I CA 2.116 63.472 61.300 0.094 0.000 1.382 87 I CB -0.537 37.517 38.000 0.089 0.000 1.060 87 I HN 0.394 nan 8.210 nan 0.000 0.418 88 S N -1.259 114.515 115.700 0.124 0.000 2.561 88 S HA 0.008 4.478 4.470 0.000 0.000 0.225 88 S C 0.950 175.594 174.600 0.072 0.000 0.977 88 S CA 0.066 58.325 58.200 0.098 0.000 0.926 88 S CB -0.640 62.597 63.200 0.062 0.000 0.769 88 S HN 0.249 nan 8.310 nan 0.000 0.533 89 T N 4.746 119.353 114.554 0.089 0.000 2.806 89 T HA 0.422 4.773 4.350 0.000 0.000 0.290 89 T C -2.806 171.948 174.700 0.090 0.000 0.966 89 T CA -1.387 60.750 62.100 0.063 0.000 1.060 89 T CB 1.208 70.099 68.868 0.039 0.000 0.927 89 T HN 0.095 nan 8.240 nan 0.000 0.485 90 P HA 0.043 nan 4.420 nan 0.000 0.262 90 P C -0.558 176.682 177.300 -0.100 0.000 1.182 90 P CA 0.164 63.186 63.100 -0.130 0.000 0.761 90 P CB 0.162 31.808 31.700 -0.090 0.000 0.795 91 H N 1.234 120.178 119.070 -0.210 0.000 2.947 91 H HA 0.771 5.327 4.556 -0.000 0.000 0.354 91 H C -0.656 174.533 175.328 -0.232 0.000 1.085 91 H CA -1.126 54.795 56.048 -0.211 0.000 1.253 91 H CB 1.636 31.256 29.762 -0.237 0.000 1.757 91 H HN 0.542 nan 8.280 nan 0.000 0.523 92 G N 0.592 109.381 108.800 -0.019 0.000 2.708 92 G HA2 0.526 4.486 3.960 0.000 0.000 0.289 92 G HA3 0.526 4.486 3.960 0.000 0.000 0.289 92 G C -1.657 173.250 174.900 0.013 0.000 1.416 92 G CA -0.734 44.355 45.100 -0.018 0.000 0.829 92 G HN 0.510 nan 8.290 nan 0.000 0.480 93 V N -0.069 119.785 119.914 -0.101 0.000 2.760 93 V HA 0.704 4.824 4.120 0.000 0.000 0.309 93 V C -0.300 175.537 176.094 -0.428 0.000 1.077 93 V CA -0.873 61.297 62.300 -0.217 0.000 0.910 93 V CB 1.983 33.654 31.823 -0.253 0.000 1.008 93 V HN 0.835 nan 8.190 nan 0.000 0.424 94 R N 2.584 122.842 120.500 -0.404 0.000 2.513 94 R HA 0.782 5.122 4.340 0.000 0.000 0.301 94 R C -0.397 175.652 176.300 -0.419 0.000 0.968 94 R CA -0.397 55.467 56.100 -0.393 0.000 0.872 94 R CB 1.737 31.910 30.300 -0.213 0.000 1.177 94 R HN 0.922 nan 8.270 nan 0.000 0.444 95 A N 3.655 126.204 122.820 -0.452 0.000 2.362 95 A HA 0.292 4.612 4.320 0.000 0.000 0.276 95 A C 0.571 178.075 177.584 -0.132 0.000 1.153 95 A CA -0.551 51.328 52.037 -0.264 0.000 0.813 95 A CB 1.164 20.091 19.000 -0.120 0.000 1.081 95 A HN 0.637 nan 8.150 nan 0.000 0.507 96 V N 2.229 122.080 119.914 -0.104 0.000 2.436 96 V HA 0.002 4.122 4.120 0.000 0.000 0.240 96 V C 1.697 177.769 176.094 -0.037 0.000 1.040 96 V CA 2.155 64.413 62.300 -0.069 0.000 1.052 96 V CB -0.453 31.325 31.823 -0.075 0.000 0.707 96 V HN 1.026 nan 8.190 nan 0.000 0.469 97 T N -2.516 112.024 114.554 -0.023 0.000 2.893 97 T HA 0.354 4.704 4.350 0.000 0.000 0.279 97 T C -0.253 174.472 174.700 0.041 0.000 0.991 97 T CA -0.711 61.388 62.100 -0.002 0.000 0.950 97 T CB 1.238 70.107 68.868 0.001 0.000 1.223 97 T HN 0.102 nan 8.240 nan 0.000 0.585 101 V N 1.225 121.263 119.914 0.207 0.000 2.960 101 V HA 0.813 4.933 4.120 0.000 0.000 0.315 101 V C -1.557 174.648 176.094 0.185 0.000 1.087 101 V CA -1.000 61.434 62.300 0.224 0.000 0.982 101 V CB 1.805 33.821 31.823 0.322 0.000 1.039 101 V HN 0.664 nan 8.190 nan 0.000 0.437 102 L N 3.507 124.818 121.223 0.146 0.000 2.325 102 L HA 0.781 5.121 4.340 0.000 0.000 0.281 102 L C -0.663 176.271 176.870 0.106 0.000 1.004 102 L CA -0.171 54.722 54.840 0.089 0.000 0.823 102 L CB 1.709 43.780 42.059 0.020 0.000 1.236 102 L HN 0.694 nan 8.230 nan 0.000 0.415 103 V N 3.812 123.806 119.914 0.135 0.000 2.398 103 V HA 0.591 4.711 4.120 0.000 0.000 0.286 103 V C -0.045 176.065 176.094 0.027 0.000 1.026 103 V CA -0.417 61.957 62.300 0.124 0.000 0.868 103 V CB 1.683 33.674 31.823 0.281 0.000 0.982 103 V HN 0.818 nan 8.190 nan 0.000 0.443 104 T N 6.447 120.987 114.554 -0.023 0.000 2.792 104 T HA 0.689 5.039 4.350 0.000 0.000 0.280 104 T C -0.420 174.274 174.700 -0.010 0.000 0.990 104 T CA -0.136 61.917 62.100 -0.079 0.000 0.960 104 T CB 0.931 69.710 68.868 -0.149 0.000 0.939 104 T HN 0.409 nan 8.240 nan 0.000 0.439 105 I N 2.615 123.205 120.570 0.034 0.000 2.389 105 I HA 0.725 4.895 4.170 0.000 0.000 0.288 105 I C -0.132 176.057 176.117 0.120 0.000 0.999 105 I CA -0.887 60.445 61.300 0.054 0.000 1.129 105 I CB 1.649 39.676 38.000 0.047 0.000 1.288 105 I HN 0.681 nan 8.210 nan 0.000 0.444 106 A N 7.385 130.263 122.820 0.097 0.000 2.414 106 A HA 0.824 5.144 4.320 0.000 0.000 0.286 106 A C -2.853 174.760 177.584 0.048 0.000 1.073 106 A CA -1.496 50.606 52.037 0.109 0.000 0.727 106 A CB 1.057 20.148 19.000 0.152 0.000 1.215 106 A HN 0.368 nan 8.150 nan 0.000 0.430 107 P HA 0.344 nan 4.420 nan 0.000 0.272 107 P C -2.570 174.755 177.300 0.042 0.000 1.230 107 P CA -1.006 62.115 63.100 0.036 0.000 0.788 107 P CB 0.103 31.812 31.700 0.015 0.000 0.949 108 P HA 0.059 nan 4.420 nan 0.000 0.274 108 P C -1.482 175.819 177.300 0.002 0.000 1.231 108 P CA -0.268 62.854 63.100 0.037 0.000 0.790 108 P CB 0.666 32.396 31.700 0.050 0.000 0.951 109 I N 0.000 120.552 120.570 -0.030 0.000 2.984 109 I HA 0.000 4.170 4.170 0.000 0.000 0.288 109 I CA 0.000 61.266 61.300 -0.056 0.000 1.566 109 I CB 0.000 37.898 38.000 -0.169 0.000 1.214 109 I HN 0.000 nan 8.210 nan 0.000 0.494