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 1hul_1_A DATA FIRST_RESID 5 DATA SEQUENCE IPTSALVKET LALLSTHRTL LIANETLRIP VPVHKNHQLC TEEIFQGIGT DATA SEQUENCE LESQTVQGGT VERLFKNLSL IKKYIDGQKK KCGEERRRVN QFLDYLQEFL DATA SEQUENCE GVMNTEWI 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 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.103 176.117 -0.023 0.000 1.063 5 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 5 I CB 0.000 37.991 38.000 -0.014 0.000 1.214 6 P HA 0.329 nan 4.420 nan 0.000 0.281 6 P C 0.432 177.684 177.300 -0.080 0.000 1.249 6 P CA -0.234 62.836 63.100 -0.049 0.000 0.810 6 P CB 1.350 33.023 31.700 -0.044 0.000 1.008 7 T N 0.559 115.035 114.554 -0.130 0.000 2.721 7 T HA -0.168 4.182 4.350 -0.001 0.000 0.268 7 T C 1.768 176.356 174.700 -0.186 0.000 1.038 7 T CA 2.302 64.274 62.100 -0.215 0.000 1.145 7 T CB -0.631 67.962 68.868 -0.458 0.000 0.858 7 T HN 0.652 nan 8.240 nan 0.000 0.459 8 S N 1.478 117.090 115.700 -0.147 0.000 2.428 8 S HA 0.189 4.659 4.470 -0.001 0.000 0.230 8 S C 2.403 176.963 174.600 -0.067 0.000 1.014 8 S CA 0.579 58.719 58.200 -0.100 0.000 0.957 8 S CB -0.398 62.757 63.200 -0.074 0.000 0.784 8 S HN 0.569 nan 8.310 nan 0.000 0.499 9 A N 2.075 124.859 122.820 -0.060 0.000 1.874 9 A HA 0.192 4.512 4.320 -0.001 0.000 0.214 9 A C 2.070 179.630 177.584 -0.040 0.000 1.189 9 A CA 0.885 52.897 52.037 -0.042 0.000 0.615 9 A CB -0.810 18.170 19.000 -0.034 0.000 0.830 9 A HN 0.377 nan 8.150 nan 0.000 0.443 10 L N -0.038 121.158 121.223 -0.046 0.000 2.081 10 L HA -0.169 4.171 4.340 -0.001 0.000 0.212 10 L C 2.491 179.341 176.870 -0.032 0.000 1.080 10 L CA 1.448 56.266 54.840 -0.036 0.000 0.754 10 L CB -0.783 41.253 42.059 -0.038 0.000 0.893 10 L HN 0.219 nan 8.230 nan 0.000 0.433 11 V N -1.125 118.763 119.914 -0.044 0.000 2.667 11 V HA -0.216 3.904 4.120 -0.001 0.000 0.252 11 V C 2.352 178.428 176.094 -0.029 0.000 1.065 11 V CA 1.232 63.513 62.300 -0.032 0.000 1.083 11 V CB -0.478 31.321 31.823 -0.040 0.000 0.692 11 V HN 0.450 nan 8.190 nan 0.000 0.468 12 K N -0.199 120.182 120.400 -0.032 0.000 2.228 12 K HA -0.135 4.184 4.320 -0.001 0.000 0.202 12 K C 2.099 178.683 176.600 -0.027 0.000 1.051 12 K CA 1.059 57.329 56.287 -0.029 0.000 0.960 12 K CB 0.079 32.562 32.500 -0.029 0.000 0.743 12 K HN 0.555 nan 8.250 nan 0.000 0.458 13 E N 0.688 120.873 120.200 -0.026 0.000 2.016 13 E HA -0.127 4.222 4.350 -0.001 0.000 0.190 13 E C 1.618 178.204 176.600 -0.024 0.000 0.985 13 E CA 1.454 57.840 56.400 -0.023 0.000 0.802 13 E CB 0.121 29.810 29.700 -0.019 0.000 0.762 13 E HN 0.068 nan 8.360 nan 0.000 0.448 14 T N 1.729 116.270 114.554 -0.021 0.000 2.685 14 T HA -0.219 4.131 4.350 -0.001 0.000 0.268 14 T C 1.884 176.566 174.700 -0.030 0.000 1.034 14 T CA 1.592 63.677 62.100 -0.025 0.000 1.149 14 T CB -0.312 68.549 68.868 -0.012 0.000 0.860 14 T HN 0.137 nan 8.240 nan 0.000 0.449 15 L N 0.578 121.783 121.223 -0.030 0.000 2.046 15 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 15 L C 3.016 179.864 176.870 -0.037 0.000 1.077 15 L CA 1.338 56.157 54.840 -0.035 0.000 0.747 15 L CB -0.693 41.345 42.059 -0.035 0.000 0.896 15 L HN 0.242 nan 8.230 nan 0.000 0.432 16 A N -0.196 122.602 122.820 -0.037 0.000 1.858 16 A HA -0.206 4.114 4.320 -0.001 0.000 0.216 16 A C 2.171 179.723 177.584 -0.054 0.000 1.190 16 A CA 1.557 53.567 52.037 -0.044 0.000 0.617 16 A CB -0.756 18.220 19.000 -0.041 0.000 0.827 16 A HN 0.235 nan 8.150 nan 0.000 0.443 17 L N -0.312 120.889 121.223 -0.037 0.000 1.997 17 L HA -0.211 4.128 4.340 -0.001 0.000 0.216 17 L C 2.589 179.470 176.870 0.017 0.000 1.074 17 L CA 1.752 56.591 54.840 -0.002 0.000 0.763 17 L CB -1.030 41.038 42.059 0.015 0.000 0.890 17 L HN 0.414 nan 8.230 nan 0.000 0.434 18 L N -1.518 119.696 121.223 -0.015 0.000 2.046 18 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 18 L C 2.397 179.258 176.870 -0.016 0.000 1.077 18 L CA 1.359 56.188 54.840 -0.017 0.000 0.747 18 L CB -0.550 41.488 42.059 -0.036 0.000 0.896 18 L HN 0.242 nan 8.230 nan 0.000 0.432 19 S N -1.328 114.349 115.700 -0.037 0.000 2.423 19 S HA -0.154 4.315 4.470 -0.001 0.000 0.231 19 S C 1.969 176.526 174.600 -0.071 0.000 1.014 19 S CA 1.527 59.700 58.200 -0.046 0.000 0.965 19 S CB -0.225 62.947 63.200 -0.047 0.000 0.785 19 S HN 0.410 nan 8.310 nan 0.000 0.495 20 T N 0.865 115.345 114.554 -0.124 0.000 2.770 20 T HA -0.047 4.303 4.350 -0.001 0.000 0.263 20 T C 1.094 175.650 174.700 -0.240 0.000 1.039 20 T CA 0.960 62.916 62.100 -0.241 0.000 1.142 20 T CB -0.242 68.406 68.868 -0.366 0.000 0.868 20 T HN 0.429 nan 8.240 nan 0.000 0.435 21 H N 0.899 119.936 119.070 -0.055 0.000 2.567 21 H HA 0.318 4.874 4.556 -0.001 0.000 0.294 21 H C 1.881 177.185 175.328 -0.039 0.000 1.050 21 H CA -0.047 55.969 56.048 -0.054 0.000 1.168 21 H CB 0.126 29.835 29.762 -0.089 0.000 1.422 21 H HN 0.262 nan 8.280 nan 0.000 0.562 22 R N -0.006 120.524 120.500 0.050 0.000 2.066 22 R HA -0.088 4.252 4.340 -0.001 0.000 0.232 22 R C 1.911 178.234 176.300 0.037 0.000 1.131 22 R CA 1.868 57.988 56.100 0.034 0.000 0.955 22 R CB -0.023 30.282 30.300 0.009 0.000 0.851 22 R HN 0.245 nan 8.270 nan 0.000 0.432 23 T N 1.507 116.080 114.554 0.032 0.000 2.803 23 T HA -0.177 4.173 4.350 -0.001 0.000 0.269 23 T C 1.729 176.454 174.700 0.042 0.000 1.052 23 T CA 1.172 63.290 62.100 0.029 0.000 1.136 23 T CB -0.261 68.619 68.868 0.020 0.000 0.864 23 T HN 0.137 nan 8.240 nan 0.000 0.467 24 L N 0.642 121.903 121.223 0.064 0.000 2.093 24 L HA 0.188 4.528 4.340 -0.001 0.000 0.208 24 L C 2.028 178.931 176.870 0.055 0.000 1.085 24 L CA 1.458 56.336 54.840 0.062 0.000 0.755 24 L CB -0.751 41.356 42.059 0.080 0.000 0.904 24 L HN 0.232 nan 8.230 nan 0.000 0.435 25 L N -0.304 120.954 121.223 0.059 0.000 2.209 25 L HA -0.020 4.320 4.340 -0.001 0.000 0.207 25 L C 2.392 179.289 176.870 0.045 0.000 1.094 25 L CA 1.108 55.986 54.840 0.064 0.000 0.790 25 L CB -0.553 41.548 42.059 0.070 0.000 0.932 25 L HN 0.379 nan 8.230 nan 0.000 0.447 26 I N -2.595 117.995 120.570 0.033 0.000 3.176 26 I HA 0.008 4.177 4.170 -0.001 0.000 0.275 26 I C 2.348 178.477 176.117 0.020 0.000 1.298 26 I CA 0.735 62.048 61.300 0.022 0.000 1.445 26 I CB -0.537 37.472 38.000 0.016 0.000 1.075 26 I HN 0.056 nan 8.210 nan 0.000 0.482 27 A N 1.879 124.713 122.820 0.024 0.000 2.125 27 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 27 A C 1.289 178.883 177.584 0.017 0.000 1.156 27 A CA 0.936 52.985 52.037 0.020 0.000 0.671 27 A CB -0.782 18.232 19.000 0.023 0.000 0.794 27 A HN 0.596 nan 8.150 nan 0.000 0.459 28 N N 0.735 119.446 118.700 0.018 0.000 3.193 28 N HA 0.034 4.773 4.740 -0.001 0.000 0.312 28 N C 0.561 176.076 175.510 0.009 0.000 1.261 28 N CA 0.177 53.234 53.050 0.013 0.000 1.208 28 N CB 0.571 39.067 38.487 0.015 0.000 1.471 28 N HN 0.552 nan 8.380 nan 0.000 0.548 29 E N -0.040 120.164 120.200 0.008 0.000 2.267 29 E HA -0.094 4.255 4.350 -0.001 0.000 0.197 29 E C 1.012 177.615 176.600 0.004 0.000 0.998 29 E CA 1.138 57.541 56.400 0.006 0.000 0.830 29 E CB 0.250 29.953 29.700 0.006 0.000 0.751 29 E HN 0.192 nan 8.360 nan 0.000 0.491 30 T N -0.091 114.465 114.554 0.003 0.000 3.100 30 T HA 0.104 4.453 4.350 -0.001 0.000 0.253 30 T C -0.089 174.611 174.700 -0.000 0.000 1.118 30 T CA -0.237 61.864 62.100 0.001 0.000 1.058 30 T CB 0.053 68.921 68.868 0.001 0.000 0.953 30 T HN -0.014 nan 8.240 nan 0.000 0.515 31 L N 2.076 123.299 121.223 0.000 0.000 2.350 31 L HA 0.571 4.911 4.340 -0.001 0.000 0.275 31 L C -0.288 176.581 176.870 -0.002 0.000 1.099 31 L CA -0.230 54.609 54.840 -0.002 0.000 0.808 31 L CB 0.817 42.875 42.059 -0.001 0.000 1.149 31 L HN -0.186 nan 8.230 nan 0.000 0.442 32 R N 4.967 125.465 120.500 -0.004 0.000 2.435 32 R HA 0.585 4.925 4.340 -0.001 0.000 0.308 32 R C -1.236 175.060 176.300 -0.006 0.000 0.975 32 R CA -0.346 55.752 56.100 -0.004 0.000 0.867 32 R CB 0.884 31.182 30.300 -0.003 0.000 1.171 32 R HN 0.485 nan 8.270 nan 0.000 0.470 33 I N 3.872 124.437 120.570 -0.008 0.000 2.441 33 I HA 0.430 4.600 4.170 -0.001 0.000 0.295 33 I C -1.750 174.360 176.117 -0.012 0.000 0.994 33 I CA -2.430 58.863 61.300 -0.011 0.000 1.144 33 I CB 1.508 39.500 38.000 -0.015 0.000 1.314 33 I HN 0.436 nan 8.210 nan 0.000 0.445 34 P HA 0.137 nan 4.420 nan 0.000 0.261 34 P C -0.565 176.721 177.300 -0.023 0.000 1.203 34 P CA 0.090 63.183 63.100 -0.012 0.000 0.767 34 P CB 0.758 32.455 31.700 -0.006 0.000 0.785 35 V N 6.455 126.353 119.914 -0.027 0.000 2.417 35 V HA 0.263 4.382 4.120 -0.001 0.000 0.291 35 V C -1.782 174.275 176.094 -0.062 0.000 1.024 35 V CA -1.668 60.607 62.300 -0.042 0.000 0.861 35 V CB 1.032 32.834 31.823 -0.034 0.000 0.985 35 V HN 0.515 nan 8.190 nan 0.000 0.436 36 P HA 0.056 nan 4.420 nan 0.000 0.265 36 P C 0.481 177.669 177.300 -0.185 0.000 1.187 36 P CA -0.038 62.944 63.100 -0.197 0.000 0.766 36 P CB 0.502 31.973 31.700 -0.381 0.000 0.820 37 V N 0.864 120.716 119.914 -0.103 0.000 3.577 37 V HA 0.070 4.189 4.120 -0.001 0.000 0.294 37 V C 0.637 176.718 176.094 -0.022 0.000 1.317 37 V CA 0.387 62.665 62.300 -0.037 0.000 1.169 37 V CB -2.161 29.678 31.823 0.027 0.000 1.011 37 V HN 0.755 nan 8.190 nan 0.000 0.426 38 H N -2.229 116.798 119.070 -0.072 0.000 2.941 38 H HA 0.736 5.291 4.556 -0.001 0.000 0.344 38 H C 0.031 175.229 175.328 -0.216 0.000 1.235 38 H CA -1.172 54.813 56.048 -0.105 0.000 1.149 38 H CB 1.056 30.767 29.762 -0.086 0.000 1.885 38 H HN -0.182 nan 8.280 nan 0.000 0.558 39 K N -0.419 119.902 120.400 -0.132 0.000 2.374 39 K HA 0.189 4.509 4.320 -0.001 0.000 0.196 39 K C -0.464 175.822 176.600 -0.525 0.000 1.023 39 K CA -0.093 55.911 56.287 -0.473 0.000 1.103 39 K CB -0.184 32.174 32.500 -0.235 0.000 0.848 39 K HN 0.465 nan 8.250 nan 0.000 0.528 40 N N 1.544 120.195 118.700 -0.082 0.000 3.103 40 N HA 0.019 4.758 4.740 -0.001 0.000 0.305 40 N C -0.022 175.417 175.510 -0.120 0.000 1.232 40 N CA -0.015 52.909 53.050 -0.210 0.000 1.190 40 N CB -0.168 38.130 38.487 -0.314 0.000 1.461 40 N HN 0.260 nan 8.380 nan 0.000 0.538 41 H N 0.414 119.435 119.070 -0.083 0.000 2.390 41 H HA -0.171 4.384 4.556 -0.001 0.000 0.298 41 H C 1.191 176.501 175.328 -0.032 0.000 1.106 41 H CA 1.411 57.415 56.048 -0.073 0.000 1.297 41 H CB 0.170 29.890 29.762 -0.070 0.000 1.375 41 H HN 0.566 nan 8.280 nan 0.000 0.509 42 Q N 0.220 120.058 119.800 0.062 0.000 2.451 42 Q HA 0.045 4.385 4.340 -0.001 0.000 0.206 42 Q C 1.690 177.736 176.000 0.076 0.000 0.947 42 Q CA 0.360 56.205 55.803 0.069 0.000 0.937 42 Q CB 0.299 29.065 28.738 0.046 0.000 1.025 42 Q HN 0.514 nan 8.270 nan 0.000 0.511 43 L N -0.450 120.815 121.223 0.070 0.000 2.131 43 L HA -0.056 4.283 4.340 -0.001 0.000 0.206 43 L C 1.611 178.548 176.870 0.112 0.000 1.087 43 L CA 0.404 55.307 54.840 0.106 0.000 0.767 43 L CB -0.162 41.970 42.059 0.121 0.000 0.917 43 L HN 0.257 nan 8.230 nan 0.000 0.441 44 C N 0.094 119.454 119.300 0.101 0.000 2.454 44 C HA 0.045 4.504 4.460 -0.001 0.000 0.321 44 C C 2.594 177.640 174.990 0.092 0.000 1.299 44 C CA 0.409 59.473 59.018 0.078 0.000 1.683 44 C CB -2.006 25.745 27.740 0.019 0.000 1.772 44 C HN 0.582 nan 8.230 nan 0.000 0.596 45 T N -0.996 113.637 114.554 0.132 0.000 2.821 45 T HA -0.163 4.187 4.350 -0.001 0.000 0.267 45 T C 1.367 176.233 174.700 0.275 0.000 1.046 45 T CA 1.553 63.780 62.100 0.211 0.000 1.139 45 T CB -0.142 68.872 68.868 0.244 0.000 0.871 45 T HN 0.388 nan 8.240 nan 0.000 0.454 46 E N 0.915 121.231 120.200 0.195 0.000 2.481 46 E HA 0.112 4.461 4.350 -0.001 0.000 0.195 46 E C 1.964 178.650 176.600 0.144 0.000 1.047 46 E CA 0.273 56.793 56.400 0.199 0.000 0.867 46 E CB -0.119 29.656 29.700 0.125 0.000 0.858 46 E HN 0.615 nan 8.360 nan 0.000 0.513 47 E N -0.531 119.725 120.200 0.094 0.000 2.230 47 E HA 0.040 4.390 4.350 -0.001 0.000 0.192 47 E C 1.573 178.180 176.600 0.012 0.000 0.987 47 E CA 0.352 56.782 56.400 0.050 0.000 0.841 47 E CB 0.080 29.799 29.700 0.032 0.000 0.783 47 E HN 0.280 nan 8.360 nan 0.000 0.481 48 I N -0.409 120.152 120.570 -0.015 0.000 2.193 48 I HA -0.181 3.989 4.170 -0.001 0.000 0.240 48 I C 1.404 177.349 176.117 -0.287 0.000 1.084 48 I CA 0.800 62.003 61.300 -0.161 0.000 1.365 48 I CB -0.104 37.765 38.000 -0.219 0.000 1.064 48 I HN 0.057 nan 8.210 nan 0.000 0.410 49 F N 1.061 121.031 119.950 0.032 0.000 2.333 49 F HA -0.207 4.320 4.527 -0.001 0.000 0.300 49 F C 2.600 178.413 175.800 0.022 0.000 1.083 49 F CA 1.303 59.323 58.000 0.033 0.000 1.395 49 F CB -0.477 38.543 39.000 0.033 0.000 1.056 49 F HN 0.105 nan 8.300 nan 0.000 0.529 50 Q N -0.480 119.387 119.800 0.112 0.000 2.049 50 Q HA -0.073 4.266 4.340 -0.001 0.000 0.198 50 Q C 2.693 178.699 176.000 0.011 0.000 0.971 50 Q CA 1.269 57.108 55.803 0.060 0.000 0.833 50 Q CB -0.715 28.052 28.738 0.048 0.000 0.896 50 Q HN 0.458 nan 8.270 nan 0.000 0.434 51 G N 0.913 109.699 108.800 -0.023 0.000 2.469 51 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.219 51 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.219 51 G C 1.364 176.240 174.900 -0.040 0.000 1.150 51 G CA 0.926 46.003 45.100 -0.039 0.000 0.763 51 G HN 0.243 nan 8.290 nan 0.000 0.561 52 I N 1.136 121.672 120.570 -0.057 0.000 2.113 52 I HA -0.081 4.088 4.170 -0.001 0.000 0.238 52 I C 3.153 179.253 176.117 -0.027 0.000 1.070 52 I CA 1.172 62.471 61.300 -0.002 0.000 1.332 52 I CB -0.665 37.335 38.000 0.001 0.000 1.044 52 I HN 0.234 nan 8.210 nan 0.000 0.402 53 G N -0.238 108.557 108.800 -0.009 0.000 2.475 53 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.220 53 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.220 53 G C 1.642 176.483 174.900 -0.098 0.000 1.125 53 G CA 1.634 46.697 45.100 -0.061 0.000 0.755 53 G HN 0.303 nan 8.290 nan 0.000 0.565 54 T N 0.644 115.159 114.554 -0.065 0.000 2.701 54 T HA -0.073 4.277 4.350 -0.001 0.000 0.263 54 T C 2.248 176.892 174.700 -0.094 0.000 1.040 54 T CA 1.038 63.099 62.100 -0.064 0.000 1.147 54 T CB -0.236 68.611 68.868 -0.035 0.000 0.865 54 T HN 0.104 nan 8.240 nan 0.000 0.426 55 L N 1.357 122.528 121.223 -0.086 0.000 2.127 55 L HA -0.022 4.318 4.340 -0.001 0.000 0.211 55 L C 2.369 179.078 176.870 -0.270 0.000 1.089 55 L CA 1.716 56.510 54.840 -0.077 0.000 0.757 55 L CB -0.574 41.507 42.059 0.038 0.000 0.899 55 L HN 0.320 nan 8.230 nan 0.000 0.434 56 E N -1.203 118.687 120.200 -0.515 0.000 2.204 56 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 56 E C 1.725 178.054 176.600 -0.452 0.000 0.989 56 E CA 1.094 56.947 56.400 -0.912 0.000 0.824 56 E CB 0.067 29.306 29.700 -0.768 0.000 0.756 56 E HN 0.622 nan 8.360 nan 0.000 0.477 57 S N -0.650 114.900 115.700 -0.251 0.000 2.577 57 S HA 0.129 4.599 4.470 -0.001 0.000 0.219 57 S C 1.096 175.635 174.600 -0.101 0.000 0.962 57 S CA -0.364 57.746 58.200 -0.150 0.000 0.921 57 S CB 0.594 63.729 63.200 -0.109 0.000 0.789 57 S HN 0.120 nan 8.310 nan 0.000 0.497 58 Q N 1.088 120.829 119.800 -0.098 0.000 2.179 58 Q HA 0.342 4.681 4.340 -0.001 0.000 0.213 58 Q C -0.457 175.525 176.000 -0.030 0.000 0.833 58 Q CA 0.242 56.015 55.803 -0.049 0.000 0.990 58 Q CB 1.100 29.819 28.738 -0.032 0.000 1.132 58 Q HN 0.414 nan 8.270 nan 0.000 0.493 59 T N 0.366 114.895 114.554 -0.042 0.000 2.907 59 T HA 0.391 4.741 4.350 -0.001 0.000 0.292 59 T C -0.159 174.552 174.700 0.018 0.000 1.043 59 T CA -0.514 61.597 62.100 0.019 0.000 1.003 59 T CB 2.570 71.497 68.868 0.099 0.000 1.084 59 T HN -0.153 nan 8.240 nan 0.000 0.483 60 V N 3.379 123.313 119.914 0.035 0.000 2.485 60 V HA 0.181 4.301 4.120 -0.001 0.000 0.287 60 V C 0.534 176.652 176.094 0.041 0.000 1.022 60 V CA -0.367 61.949 62.300 0.026 0.000 1.067 60 V CB -0.018 31.820 31.823 0.024 0.000 0.967 60 V HN 0.711 nan 8.190 nan 0.000 0.479 61 Q N 2.584 122.403 119.800 0.031 0.000 2.162 61 Q HA 0.580 4.920 4.340 -0.001 0.000 0.197 61 Q C 1.449 177.469 176.000 0.034 0.000 1.013 61 Q CA 0.339 56.170 55.803 0.047 0.000 1.040 61 Q CB 1.064 29.822 28.738 0.034 0.000 1.114 61 Q HN 1.050 nan 8.270 nan 0.000 0.547 62 G N -1.099 107.722 108.800 0.035 0.000 2.336 62 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.233 62 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.233 62 G C 0.521 175.435 174.900 0.023 0.000 1.053 62 G CA 0.275 45.390 45.100 0.025 0.000 0.625 62 G HN 0.830 nan 8.290 nan 0.000 0.511 63 G N -0.671 108.142 108.800 0.021 0.000 2.641 63 G HA2 0.526 4.486 3.960 -0.001 0.000 0.239 63 G HA3 0.526 4.486 3.960 -0.001 0.000 0.239 63 G C 1.413 176.319 174.900 0.012 0.000 1.402 63 G CA 1.299 46.411 45.100 0.019 0.000 1.046 63 G HN 1.090 nan 8.290 nan 0.000 0.565 64 T N -2.154 112.420 114.554 0.035 0.000 2.929 64 T HA -0.149 4.201 4.350 -0.001 0.000 0.271 64 T C 2.131 176.794 174.700 -0.061 0.000 1.085 64 T CA 1.219 63.357 62.100 0.063 0.000 1.125 64 T CB -0.223 68.761 68.868 0.193 0.000 0.874 64 T HN 0.233 nan 8.240 nan 0.000 0.494 65 V N 1.246 120.966 119.914 -0.323 0.000 2.913 65 V HA -0.045 4.075 4.120 -0.001 0.000 0.260 65 V C 2.413 178.325 176.094 -0.303 0.000 1.098 65 V CA 1.474 63.410 62.300 -0.606 0.000 1.121 65 V CB -0.609 30.905 31.823 -0.515 0.000 0.714 65 V HN 0.557 nan 8.190 nan 0.000 0.487 66 E N -0.461 119.694 120.200 -0.075 0.000 2.418 66 E HA -0.194 4.156 4.350 -0.001 0.000 0.197 66 E C 2.175 178.778 176.600 0.005 0.000 1.026 66 E CA 0.362 56.789 56.400 0.045 0.000 0.862 66 E CB 0.161 29.898 29.700 0.062 0.000 0.799 66 E HN 0.432 nan 8.360 nan 0.000 0.518 67 R N 0.567 121.041 120.500 -0.043 0.000 2.075 67 R HA -0.073 4.267 4.340 -0.001 0.000 0.226 67 R C 2.181 178.443 176.300 -0.064 0.000 1.114 67 R CA 0.656 56.743 56.100 -0.022 0.000 0.972 67 R CB -0.544 29.753 30.300 -0.006 0.000 0.869 67 R HN 0.148 nan 8.270 nan 0.000 0.437 68 L N -0.287 120.826 121.223 -0.183 0.000 2.042 68 L HA -0.062 4.278 4.340 -0.001 0.000 0.210 68 L C 1.542 178.258 176.870 -0.257 0.000 1.076 68 L CA 1.805 56.477 54.840 -0.279 0.000 0.749 68 L CB -0.484 41.269 42.059 -0.510 0.000 0.893 68 L HN 0.145 nan 8.230 nan 0.000 0.432 69 F N 0.108 120.055 119.950 -0.005 0.000 2.456 69 F HA -0.038 4.489 4.527 -0.001 0.000 0.298 69 F C 2.401 178.218 175.800 0.029 0.000 1.104 69 F CA 1.086 59.094 58.000 0.013 0.000 1.435 69 F CB -0.808 38.190 39.000 -0.005 0.000 1.078 69 F HN 0.195 nan 8.300 nan 0.000 0.546 70 K N 0.686 121.179 120.400 0.155 0.000 2.186 70 K HA -0.075 4.244 4.320 -0.001 0.000 0.202 70 K C 1.451 178.102 176.600 0.086 0.000 1.052 70 K CA 0.970 57.323 56.287 0.110 0.000 0.965 70 K CB -0.570 31.974 32.500 0.074 0.000 0.746 70 K HN 0.085 nan 8.250 nan 0.000 0.457 71 N N 1.568 120.306 118.700 0.063 0.000 2.043 71 N HA -0.142 4.598 4.740 -0.001 0.000 0.193 71 N C 1.736 177.303 175.510 0.094 0.000 1.037 71 N CA 1.062 54.144 53.050 0.053 0.000 0.851 71 N CB -0.494 38.007 38.487 0.023 0.000 1.027 71 N HN 0.072 nan 8.380 nan 0.000 0.422 72 L N 0.651 121.956 121.223 0.136 0.000 2.127 72 L HA -0.053 4.287 4.340 -0.001 0.000 0.211 72 L C 2.344 179.371 176.870 0.263 0.000 1.089 72 L CA 1.291 56.275 54.840 0.239 0.000 0.757 72 L CB -1.217 40.997 42.059 0.257 0.000 0.899 72 L HN 0.134 nan 8.230 nan 0.000 0.434 73 S N -1.422 114.388 115.700 0.183 0.000 2.383 73 S HA -0.100 4.370 4.470 -0.001 0.000 0.227 73 S C 1.916 176.551 174.600 0.058 0.000 1.026 73 S CA 0.659 58.929 58.200 0.117 0.000 0.981 73 S CB -0.057 63.203 63.200 0.100 0.000 0.818 73 S HN 0.250 nan 8.310 nan 0.000 0.472 74 L N 1.704 122.968 121.223 0.067 0.000 2.072 74 L HA 0.200 4.539 4.340 -0.001 0.000 0.205 74 L C 2.132 179.037 176.870 0.058 0.000 1.079 74 L CA 1.423 56.292 54.840 0.048 0.000 0.752 74 L CB -1.031 41.053 42.059 0.041 0.000 0.906 74 L HN 0.378 nan 8.230 nan 0.000 0.436 75 I N -0.754 119.865 120.570 0.082 0.000 2.454 75 I HA -0.287 3.883 4.170 -0.001 0.000 0.254 75 I C 2.540 178.684 176.117 0.044 0.000 1.156 75 I CA 0.950 62.321 61.300 0.118 0.000 1.433 75 I CB -0.266 37.837 38.000 0.171 0.000 1.082 75 I HN 0.287 nan 8.210 nan 0.000 0.432 76 K N 1.580 121.878 120.400 -0.170 0.000 2.062 76 K HA -0.185 4.134 4.320 -0.001 0.000 0.205 76 K C 2.088 178.531 176.600 -0.263 0.000 1.051 76 K CA 1.279 57.214 56.287 -0.586 0.000 0.941 76 K CB -0.085 31.909 32.500 -0.843 0.000 0.719 76 K HN 0.164 nan 8.250 nan 0.000 0.440 77 K N -0.135 120.199 120.400 -0.110 0.000 2.209 77 K HA -0.189 4.131 4.320 -0.001 0.000 0.204 77 K C 2.100 178.698 176.600 -0.003 0.000 1.048 77 K CA 1.060 57.315 56.287 -0.054 0.000 0.940 77 K CB -0.169 32.325 32.500 -0.009 0.000 0.729 77 K HN 0.136 nan 8.250 nan 0.000 0.451 78 Y N 1.370 121.626 120.300 -0.074 0.000 2.109 78 Y HA -0.171 4.378 4.550 -0.001 0.000 0.285 78 Y C 1.843 177.715 175.900 -0.046 0.000 1.131 78 Y CA 1.500 59.574 58.100 -0.042 0.000 1.121 78 Y CB -0.408 38.040 38.460 -0.020 0.000 0.987 78 Y HN -0.069 nan 8.280 nan 0.000 0.495 79 I N 0.610 121.073 120.570 -0.178 0.000 2.145 79 I HA -0.384 3.786 4.170 -0.001 0.000 0.244 79 I C 1.781 177.770 176.117 -0.213 0.000 1.075 79 I CA 1.916 63.079 61.300 -0.228 0.000 1.332 79 I CB -0.518 37.421 38.000 -0.102 0.000 1.033 79 I HN 0.250 nan 8.210 nan 0.000 0.410 80 D N 0.688 120.982 120.400 -0.176 0.000 2.309 80 D HA -0.113 4.527 4.640 -0.001 0.000 0.212 80 D C 2.054 178.279 176.300 -0.125 0.000 0.968 80 D CA 1.247 55.169 54.000 -0.131 0.000 0.882 80 D CB -0.354 40.380 40.800 -0.111 0.000 0.918 80 D HN 0.478 nan 8.370 nan 0.000 0.503 81 G N 0.156 108.855 108.800 -0.169 0.000 2.408 81 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.213 81 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.213 81 G C 1.546 176.344 174.900 -0.170 0.000 1.177 81 G CA 0.071 45.081 45.100 -0.149 0.000 0.802 81 G HN 0.104 nan 8.290 nan 0.000 0.533 82 Q N 0.734 120.368 119.800 -0.276 0.000 2.096 82 Q HA -0.061 4.279 4.340 -0.001 0.000 0.204 82 Q C 2.513 178.446 176.000 -0.111 0.000 0.982 82 Q CA 1.081 56.754 55.803 -0.218 0.000 0.850 82 Q CB -0.322 28.246 28.738 -0.282 0.000 0.901 82 Q HN 0.435 nan 8.270 nan 0.000 0.422 83 K N 0.889 121.228 120.400 -0.102 0.000 2.057 83 K HA -0.153 4.167 4.320 -0.001 0.000 0.207 83 K C 1.961 178.533 176.600 -0.045 0.000 1.049 83 K CA 1.438 57.694 56.287 -0.052 0.000 0.931 83 K CB -0.101 32.373 32.500 -0.044 0.000 0.714 83 K HN 0.280 nan 8.250 nan 0.000 0.440 84 K N 0.319 120.687 120.400 -0.053 0.000 2.486 84 K HA 0.016 4.335 4.320 -0.001 0.000 0.194 84 K C 1.296 177.871 176.600 -0.041 0.000 1.033 84 K CA 0.648 56.910 56.287 -0.042 0.000 1.004 84 K CB 0.210 32.687 32.500 -0.039 0.000 0.798 84 K HN -0.167 nan 8.250 nan 0.000 0.495 85 K N 0.709 121.082 120.400 -0.046 0.000 2.504 85 K HA 0.013 4.333 4.320 -0.001 0.000 0.195 85 K C 1.260 177.837 176.600 -0.038 0.000 1.036 85 K CA 0.426 56.690 56.287 -0.037 0.000 0.984 85 K CB -0.298 32.180 32.500 -0.037 0.000 0.788 85 K HN 0.238 nan 8.250 nan 0.000 0.488 86 C N 0.016 119.293 119.300 -0.039 0.000 2.522 86 C HA 0.085 4.545 4.460 -0.001 0.000 0.271 86 C C 1.572 176.520 174.990 -0.070 0.000 1.425 86 C CA 0.540 59.528 59.018 -0.050 0.000 1.751 86 C CB -0.794 26.930 27.740 -0.027 0.000 1.775 86 C HN 0.547 nan 8.230 nan 0.000 0.557 87 G N 0.426 109.192 108.800 -0.057 0.000 5.482 87 G HA2 0.227 4.187 3.960 -0.001 0.000 0.208 87 G HA3 0.227 4.187 3.960 -0.001 0.000 0.208 87 G C 0.454 175.325 174.900 -0.048 0.000 0.756 87 G CA 0.006 45.071 45.100 -0.058 0.000 0.682 87 G HN 0.647 nan 8.290 nan 0.000 0.405 88 E N -0.427 119.748 120.200 -0.043 0.000 2.473 88 E HA 0.197 4.546 4.350 -0.001 0.000 0.204 88 E C 0.109 176.692 176.600 -0.029 0.000 0.994 88 E CA -0.077 56.303 56.400 -0.033 0.000 0.945 88 E CB 0.614 30.298 29.700 -0.027 0.000 0.990 88 E HN 0.323 nan 8.360 nan 0.000 0.493 89 E N 1.789 121.970 120.200 -0.032 0.000 2.133 89 E HA 0.314 4.664 4.350 -0.001 0.000 0.274 89 E C -0.779 175.803 176.600 -0.029 0.000 0.930 89 E CA -0.589 55.797 56.400 -0.024 0.000 0.770 89 E CB 1.752 31.443 29.700 -0.016 0.000 1.104 89 E HN 0.039 nan 8.360 nan 0.000 0.403 90 R N 3.737 124.221 120.500 -0.027 0.000 2.198 90 R HA 0.263 4.602 4.340 -0.001 0.000 0.339 90 R C 0.210 176.500 176.300 -0.016 0.000 1.020 90 R CA -0.133 55.948 56.100 -0.032 0.000 0.864 90 R CB 0.747 31.024 30.300 -0.038 0.000 1.105 90 R HN 0.603 nan 8.270 nan 0.000 0.463 91 R N 1.708 122.206 120.500 -0.004 0.000 2.987 91 R HA 0.519 4.859 4.340 -0.001 0.000 0.248 91 R C -0.563 175.753 176.300 0.026 0.000 1.264 91 R CA -1.106 55.002 56.100 0.014 0.000 1.026 91 R CB 1.045 31.360 30.300 0.026 0.000 1.286 91 R HN 0.261 nan 8.270 nan 0.000 0.483 92 R N -0.286 120.236 120.500 0.036 0.000 2.707 92 R HA 0.120 4.460 4.340 -0.001 0.000 0.270 92 R C 1.375 177.722 176.300 0.078 0.000 1.083 92 R CA -0.135 55.989 56.100 0.040 0.000 1.182 92 R CB 0.547 30.867 30.300 0.033 0.000 1.084 92 R HN 0.414 nan 8.270 nan 0.000 0.528 93 V N 1.856 121.813 119.914 0.072 0.000 2.287 93 V HA -0.335 3.784 4.120 -0.001 0.000 0.248 93 V C 1.985 178.163 176.094 0.140 0.000 1.053 93 V CA 2.286 64.656 62.300 0.117 0.000 1.027 93 V CB -0.717 31.149 31.823 0.071 0.000 0.646 93 V HN 0.865 nan 8.190 nan 0.000 0.447 94 N N 0.316 119.068 118.700 0.087 0.000 2.289 94 N HA -0.237 4.502 4.740 -0.001 0.000 0.184 94 N C 1.745 177.298 175.510 0.071 0.000 1.016 94 N CA 1.501 54.593 53.050 0.069 0.000 0.872 94 N CB -0.345 38.169 38.487 0.045 0.000 0.973 94 N HN 0.606 nan 8.380 nan 0.000 0.433 95 Q N -0.251 119.600 119.800 0.086 0.000 2.049 95 Q HA -0.037 4.303 4.340 -0.001 0.000 0.198 95 Q C 1.800 177.871 176.000 0.119 0.000 0.971 95 Q CA 0.933 56.789 55.803 0.087 0.000 0.833 95 Q CB -0.284 28.502 28.738 0.081 0.000 0.896 95 Q HN 0.313 nan 8.270 nan 0.000 0.434 96 F N 1.565 121.529 119.950 0.024 0.000 2.091 96 F HA -0.276 4.251 4.527 -0.000 0.000 0.299 96 F C 1.749 177.587 175.800 0.062 0.000 1.103 96 F CA 1.177 59.192 58.000 0.024 0.000 1.228 96 F CB -0.169 38.827 39.000 -0.008 0.000 0.984 96 F HN 0.036 nan 8.300 nan 0.000 0.477 97 L N 0.187 121.375 121.223 -0.058 0.000 2.131 97 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 97 L C 2.111 178.906 176.870 -0.125 0.000 1.092 97 L CA 1.680 56.432 54.840 -0.147 0.000 0.759 97 L CB -1.639 40.416 42.059 -0.007 0.000 0.903 97 L HN 0.187 nan 8.230 nan 0.000 0.435 98 D N -1.348 119.024 120.400 -0.046 0.000 2.178 98 D HA -0.242 4.397 4.640 -0.001 0.000 0.201 98 D C 2.070 178.360 176.300 -0.017 0.000 0.980 98 D CA 1.045 55.034 54.000 -0.019 0.000 0.842 98 D CB -0.029 40.783 40.800 0.020 0.000 0.948 98 D HN 0.323 nan 8.370 nan 0.000 0.472 99 Y N 1.222 121.427 120.300 -0.158 0.000 2.200 99 Y HA -0.087 4.463 4.550 -0.001 0.000 0.290 99 Y C 2.366 178.170 175.900 -0.161 0.000 1.137 99 Y CA 0.956 58.974 58.100 -0.137 0.000 1.163 99 Y CB -0.291 38.074 38.460 -0.157 0.000 0.988 99 Y HN -0.114 nan 8.280 nan 0.000 0.518 100 L N -0.077 121.038 121.223 -0.179 0.000 2.042 100 L HA -0.332 4.007 4.340 -0.001 0.000 0.210 100 L C 2.310 179.150 176.870 -0.050 0.000 1.076 100 L CA 1.904 56.640 54.840 -0.173 0.000 0.749 100 L CB -0.381 41.489 42.059 -0.316 0.000 0.893 100 L HN 0.379 nan 8.230 nan 0.000 0.432 101 Q N -0.698 119.060 119.800 -0.070 0.000 2.124 101 Q HA -0.242 4.097 4.340 -0.001 0.000 0.202 101 Q C 1.972 177.937 176.000 -0.058 0.000 0.977 101 Q CA 1.549 57.323 55.803 -0.048 0.000 0.850 101 Q CB -0.096 28.613 28.738 -0.048 0.000 0.901 101 Q HN 0.561 nan 8.270 nan 0.000 0.429 102 E N 0.416 120.558 120.200 -0.096 0.000 2.051 102 E HA -0.188 4.162 4.350 -0.001 0.000 0.192 102 E C 1.632 178.165 176.600 -0.112 0.000 0.991 102 E CA 0.999 57.319 56.400 -0.133 0.000 0.799 102 E CB -0.194 29.363 29.700 -0.238 0.000 0.748 102 E HN 0.249 nan 8.360 nan 0.000 0.449 103 F N 1.368 121.166 119.950 -0.253 0.000 2.091 103 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 103 F C 1.885 177.590 175.800 -0.159 0.000 1.103 103 F CA 1.505 59.403 58.000 -0.170 0.000 1.228 103 F CB -0.066 38.870 39.000 -0.106 0.000 0.984 103 F HN -0.063 nan 8.300 nan 0.000 0.477 104 L N -0.585 120.643 121.223 0.010 0.000 2.156 104 L HA -0.056 4.284 4.340 -0.001 0.000 0.208 104 L C 2.773 179.523 176.870 -0.200 0.000 1.095 104 L CA 0.959 55.728 54.840 -0.118 0.000 0.770 104 L CB -1.459 40.590 42.059 -0.016 0.000 0.914 104 L HN 0.319 nan 8.230 nan 0.000 0.439 105 G N -0.265 108.446 108.800 -0.148 0.000 2.433 105 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.216 105 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.216 105 G C 1.639 176.440 174.900 -0.164 0.000 1.186 105 G CA 0.835 45.856 45.100 -0.131 0.000 0.779 105 G HN 0.132 nan 8.290 nan 0.000 0.543 106 V N 0.946 120.748 119.914 -0.187 0.000 2.324 106 V HA -0.251 3.869 4.120 -0.001 0.000 0.250 106 V C 2.970 178.914 176.094 -0.251 0.000 1.060 106 V CA 2.271 64.490 62.300 -0.135 0.000 1.042 106 V CB -0.307 31.453 31.823 -0.106 0.000 0.650 106 V HN 0.411 nan 8.190 nan 0.000 0.450 107 M N -0.899 118.310 119.600 -0.653 0.000 2.159 107 M HA -0.183 4.296 4.480 -0.001 0.000 0.263 107 M C 2.103 178.046 176.300 -0.595 0.000 1.063 107 M CA 1.989 56.583 55.300 -1.178 0.000 1.110 107 M CB -0.530 31.384 32.600 -1.145 0.000 1.374 107 M HN 0.506 nan 8.290 nan 0.000 0.411 108 N N -0.282 118.215 118.700 -0.339 0.000 2.272 108 N HA -0.067 4.673 4.740 -0.001 0.000 0.195 108 N C 1.078 176.534 175.510 -0.090 0.000 1.048 108 N CA 1.767 54.710 53.050 -0.178 0.000 0.912 108 N CB 0.022 38.422 38.487 -0.144 0.000 1.096 108 N HN 0.227 nan 8.380 nan 0.000 0.471 109 T N -0.948 113.560 114.554 -0.078 0.000 3.308 109 T HA 0.117 4.466 4.350 -0.001 0.000 0.255 109 T C 0.294 174.993 174.700 -0.002 0.000 1.162 109 T CA 0.634 62.713 62.100 -0.034 0.000 1.031 109 T CB 0.012 68.856 68.868 -0.040 0.000 0.973 109 T HN 0.308 nan 8.240 nan 0.000 0.544 110 E N -0.863 119.357 120.200 0.034 0.000 3.008 110 E HA 0.203 4.552 4.350 -0.001 0.000 0.131 110 E C -1.274 175.449 176.600 0.206 0.000 0.872 110 E CA -0.498 55.953 56.400 0.084 0.000 1.451 110 E CB 0.109 29.844 29.700 0.058 0.000 0.975 110 E HN 0.394 nan 8.360 nan 0.000 0.404 111 W N 1.286 122.549 121.300 -0.062 0.000 2.316 111 W HA 0.398 5.058 4.660 -0.001 0.000 0.311 111 W C 0.375 176.878 176.519 -0.027 0.000 1.217 111 W CA -1.354 55.954 57.345 -0.061 0.000 1.199 111 W CB 0.327 29.739 29.460 -0.080 0.000 1.202 111 W HN 0.155 nan 8.180 nan 0.000 0.528 112 I N 0.000 120.476 120.570 -0.157 0.000 2.984 112 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 112 I CA 0.000 61.141 61.300 -0.266 0.000 1.566 112 I CB 0.000 37.870 38.000 -0.217 0.000 1.214 112 I HN 0.000 nan 8.210 nan 0.000 0.494