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 3ccj_1_X DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.612 176.600 0.019 0.000 1.382 7 E CA 0.000 56.425 56.400 0.042 0.000 0.976 7 E CB 0.000 29.737 29.700 0.062 0.000 0.812 8 R N 1.965 122.516 120.500 0.085 0.000 2.734 8 R HA 0.634 4.974 4.340 0.000 0.000 0.271 8 R C -1.796 174.615 176.300 0.186 0.000 1.021 8 R CA -0.745 55.408 56.100 0.089 0.000 0.893 8 R CB 1.465 31.773 30.300 0.013 0.000 1.244 8 R HN 0.165 nan 8.270 nan 0.000 0.464 9 V N 2.151 122.139 119.914 0.123 0.000 2.427 9 V HA 0.479 4.599 4.120 0.000 0.000 0.286 9 V C -0.185 175.971 176.094 0.104 0.000 1.034 9 V CA -0.506 61.857 62.300 0.104 0.000 0.893 9 V CB 1.477 33.334 31.823 0.056 0.000 0.982 9 V HN 0.541 nan 8.190 nan 0.000 0.452 10 V N 3.070 123.030 119.914 0.077 0.000 3.046 10 V HA 0.544 4.664 4.120 0.000 0.000 0.316 10 V C 0.048 176.108 176.094 -0.058 0.000 1.104 10 V CA -0.619 61.699 62.300 0.030 0.000 1.006 10 V CB 2.524 34.367 31.823 0.034 0.000 1.058 10 V HN 0.837 nan 8.190 nan 0.000 0.440 11 T N 4.281 118.781 114.554 -0.091 0.000 3.053 11 T HA 0.447 4.797 4.350 0.000 0.000 0.363 11 T C -0.208 174.360 174.700 -0.220 0.000 1.239 11 T CA -0.178 61.855 62.100 -0.112 0.000 1.071 11 T CB -0.139 68.698 68.868 -0.053 0.000 1.089 11 T HN 0.311 nan 8.240 nan 0.000 0.527 12 I N 6.570 126.948 120.570 -0.321 0.000 2.421 12 I HA 0.203 4.373 4.170 0.000 0.000 0.291 12 I C -1.931 174.052 176.117 -0.225 0.000 1.089 12 I CA -3.002 58.014 61.300 -0.473 0.000 1.354 12 I CB -0.090 37.649 38.000 -0.436 0.000 1.413 12 I HN 0.231 nan 8.210 nan 0.000 0.513 13 P HA 0.251 nan 4.420 nan 0.000 0.280 13 P C -0.271 177.003 177.300 -0.044 0.000 1.244 13 P CA -0.329 62.737 63.100 -0.056 0.000 0.784 13 P CB 1.472 33.169 31.700 -0.004 0.000 0.913 14 L N 3.410 124.605 121.223 -0.046 0.000 3.209 14 L HA 0.331 4.671 4.340 0.000 0.000 0.279 14 L C 1.853 178.701 176.870 -0.036 0.000 1.301 14 L CA -0.328 54.485 54.840 -0.044 0.000 1.004 14 L CB -0.174 41.847 42.059 -0.064 0.000 1.402 14 L HN 0.320 nan 8.230 nan 0.000 0.577 15 R N -2.261 118.226 120.500 -0.022 0.000 2.307 15 R HA 0.022 4.362 4.340 0.000 0.000 0.199 15 R C 0.319 176.610 176.300 -0.015 0.000 1.000 15 R CA 0.668 56.758 56.100 -0.018 0.000 1.023 15 R CB -0.104 30.191 30.300 -0.009 0.000 0.908 15 R HN 0.107 nan 8.270 nan 0.000 0.473 16 D N 0.740 121.132 120.400 -0.013 0.000 2.340 16 D HA 0.154 4.794 4.640 0.000 0.000 0.217 16 D C 0.967 177.254 176.300 -0.022 0.000 1.081 16 D CA 0.478 54.472 54.000 -0.011 0.000 0.842 16 D CB 0.978 41.779 40.800 0.001 0.000 0.934 16 D HN 0.416 nan 8.370 nan 0.000 0.511 17 A N 0.238 123.036 122.820 -0.036 0.000 2.218 17 A HA 0.016 4.336 4.320 0.000 0.000 0.209 17 A C 1.906 179.458 177.584 -0.054 0.000 1.168 17 A CA 0.130 52.134 52.037 -0.054 0.000 0.804 17 A CB -0.065 18.889 19.000 -0.077 0.000 0.834 17 A HN 0.032 nan 8.150 nan 0.000 0.482 18 R N -0.554 119.923 120.500 -0.039 0.000 2.275 18 R HA 0.133 4.473 4.340 0.000 0.000 0.199 18 R C 2.106 178.392 176.300 -0.023 0.000 0.989 18 R CA 0.743 56.824 56.100 -0.032 0.000 1.016 18 R CB -0.130 30.155 30.300 -0.024 0.000 0.918 18 R HN 0.469 nan 8.270 nan 0.000 0.473 19 A N 1.315 124.123 122.820 -0.021 0.000 1.874 19 A HA -0.098 4.222 4.320 0.000 0.000 0.214 19 A C 0.993 178.568 177.584 -0.016 0.000 1.189 19 A CA 0.410 52.438 52.037 -0.014 0.000 0.615 19 A CB -0.067 18.927 19.000 -0.011 0.000 0.830 19 A HN 0.176 nan 8.150 nan 0.000 0.443 20 E N 1.464 121.648 120.200 -0.028 0.000 2.344 20 E HA 0.239 4.589 4.350 0.000 0.000 0.270 20 E C -2.328 174.248 176.600 -0.040 0.000 1.021 20 E CA -2.418 53.959 56.400 -0.037 0.000 0.887 20 E CB 0.296 29.961 29.700 -0.058 0.000 0.997 20 E HN 0.231 nan 8.360 nan 0.000 0.429 21 P HA -0.190 nan 4.420 nan 0.000 0.265 21 P C 0.018 177.315 177.300 -0.005 0.000 1.167 21 P CA 0.224 63.340 63.100 0.027 0.000 0.760 21 P CB 0.631 32.393 31.700 0.104 0.000 0.783 22 N N 2.176 120.909 118.700 0.055 0.000 2.037 22 N HA -0.199 4.541 4.740 0.000 0.000 0.196 22 N C 1.568 177.089 175.510 0.018 0.000 1.034 22 N CA 1.497 54.563 53.050 0.027 0.000 0.861 22 N CB -0.991 37.521 38.487 0.042 0.000 1.039 22 N HN 0.669 nan 8.380 nan 0.000 0.427 23 H N 0.018 119.065 119.070 -0.038 0.000 2.571 23 H HA 0.101 4.657 4.556 0.000 0.000 0.283 23 H C 0.239 175.539 175.328 -0.046 0.000 1.075 23 H CA 0.731 56.758 56.048 -0.035 0.000 1.191 23 H CB -0.119 29.635 29.762 -0.013 0.000 1.309 23 H HN 0.262 nan 8.280 nan 0.000 0.628 24 K N -0.146 120.027 120.400 -0.377 0.000 2.588 24 K HA 0.193 4.513 4.320 0.000 0.000 0.216 24 K C 1.793 178.222 176.600 -0.284 0.000 1.382 24 K CA -0.319 55.748 56.287 -0.368 0.000 1.008 24 K CB 0.785 33.017 32.500 -0.447 0.000 1.138 24 K HN 0.003 nan 8.250 nan 0.000 0.619 25 R N 1.310 121.669 120.500 -0.236 0.000 2.198 25 R HA -0.246 4.094 4.340 0.000 0.000 0.258 25 R C 2.172 178.293 176.300 -0.298 0.000 1.173 25 R CA 1.874 57.846 56.100 -0.213 0.000 0.991 25 R CB -0.587 29.614 30.300 -0.166 0.000 0.879 25 R HN 0.220 nan 8.270 nan 0.000 0.460 26 A N 1.551 124.084 122.820 -0.478 0.000 1.883 26 A HA -0.233 4.087 4.320 0.000 0.000 0.217 26 A C 1.540 178.759 177.584 -0.608 0.000 1.186 26 A CA 2.089 53.639 52.037 -0.812 0.000 0.624 26 A CB -0.461 17.565 19.000 -1.623 0.000 0.822 26 A HN 0.253 nan 8.150 nan 0.000 0.444 27 D N -0.561 119.611 120.400 -0.381 0.000 2.084 27 D HA -0.135 4.505 4.640 0.000 0.000 0.194 27 D C 1.936 178.203 176.300 -0.055 0.000 0.990 27 D CA 1.706 55.670 54.000 -0.059 0.000 0.826 27 D CB -0.211 40.595 40.800 0.010 0.000 0.971 27 D HN 0.394 nan 8.370 nan 0.000 0.453 28 K N 0.989 121.330 120.400 -0.098 0.000 2.097 28 K HA 0.002 4.322 4.320 0.000 0.000 0.206 28 K C 1.812 178.374 176.600 -0.065 0.000 1.049 28 K CA 1.343 57.590 56.287 -0.067 0.000 0.933 28 K CB -0.604 31.852 32.500 -0.074 0.000 0.717 28 K HN 0.063 nan 8.250 nan 0.000 0.442 29 A N 0.506 123.262 122.820 -0.107 0.000 1.873 29 A HA -0.221 4.099 4.320 0.000 0.000 0.218 29 A C 2.204 179.754 177.584 -0.057 0.000 1.193 29 A CA 2.249 54.228 52.037 -0.097 0.000 0.629 29 A CB -0.686 18.224 19.000 -0.151 0.000 0.826 29 A HN 0.434 nan 8.150 nan 0.000 0.447 30 M N -0.224 119.353 119.600 -0.038 0.000 2.267 30 M HA -0.079 4.401 4.480 0.000 0.000 0.263 30 M C 1.724 178.037 176.300 0.021 0.000 1.063 30 M CA 1.378 56.695 55.300 0.028 0.000 1.090 30 M CB -0.627 32.048 32.600 0.126 0.000 1.392 30 M HN 0.477 nan 8.290 nan 0.000 0.422 31 I N -1.399 119.177 120.570 0.010 0.000 2.277 31 I HA -0.276 3.894 4.170 0.000 0.000 0.243 31 I C 2.000 178.123 176.117 0.010 0.000 1.094 31 I CA 0.870 62.177 61.300 0.012 0.000 1.393 31 I CB -0.513 37.491 38.000 0.008 0.000 1.078 31 I HN 0.210 nan 8.210 nan 0.000 0.417 32 L N 0.777 122.001 121.223 0.002 0.000 2.043 32 L HA -0.260 4.080 4.340 0.000 0.000 0.212 32 L C 2.561 179.447 176.870 0.026 0.000 1.075 32 L CA 1.632 56.481 54.840 0.016 0.000 0.752 32 L CB -0.703 41.356 42.059 -0.000 0.000 0.891 32 L HN 0.250 nan 8.230 nan 0.000 0.432 33 I N -0.432 120.131 120.570 -0.011 0.000 2.099 33 I HA -0.329 3.841 4.170 0.000 0.000 0.239 33 I C 2.881 178.990 176.117 -0.013 0.000 1.066 33 I CA 1.522 62.797 61.300 -0.041 0.000 1.324 33 I CB -0.500 37.467 38.000 -0.056 0.000 1.037 33 I HN 0.258 nan 8.210 nan 0.000 0.401 34 R N 1.291 121.788 120.500 -0.005 0.000 2.091 34 R HA -0.200 4.140 4.340 0.000 0.000 0.238 34 R C 2.140 178.454 176.300 0.023 0.000 1.136 34 R CA 1.720 57.818 56.100 -0.003 0.000 0.959 34 R CB -0.173 30.128 30.300 0.002 0.000 0.856 34 R HN 0.417 nan 8.270 nan 0.000 0.437 35 E N -0.644 119.581 120.200 0.042 0.000 2.077 35 E HA -0.246 4.104 4.350 0.000 0.000 0.193 35 E C 1.980 178.640 176.600 0.100 0.000 0.989 35 E CA 1.177 57.610 56.400 0.056 0.000 0.800 35 E CB -0.270 29.460 29.700 0.050 0.000 0.746 35 E HN 0.482 nan 8.360 nan 0.000 0.452 36 H N 1.124 120.200 119.070 0.011 0.000 2.326 36 H HA -0.053 4.503 4.556 0.000 0.000 0.301 36 H C 2.191 177.553 175.328 0.056 0.000 1.081 36 H CA 1.190 57.264 56.048 0.044 0.000 1.334 36 H CB -0.176 29.558 29.762 -0.046 0.000 1.385 36 H HN 0.109 nan 8.280 nan 0.000 0.504 37 L N 0.333 121.665 121.223 0.181 0.000 2.131 37 L HA -0.140 4.200 4.340 0.000 0.000 0.210 37 L C 2.939 179.812 176.870 0.004 0.000 1.092 37 L CA 1.022 55.838 54.840 -0.040 0.000 0.759 37 L CB -0.438 41.481 42.059 -0.234 0.000 0.903 37 L HN 0.283 nan 8.230 nan 0.000 0.435 38 A N -0.356 122.493 122.820 0.049 0.000 2.067 38 A HA -0.175 4.145 4.320 0.000 0.000 0.217 38 A C 2.391 180.026 177.584 0.086 0.000 1.156 38 A CA 1.406 53.480 52.037 0.061 0.000 0.683 38 A CB -0.244 18.777 19.000 0.036 0.000 0.808 38 A HN 0.358 nan 8.150 nan 0.000 0.455 39 K N -1.069 119.388 120.400 0.093 0.000 2.098 39 K HA -0.076 4.244 4.320 0.000 0.000 0.203 39 K C 1.639 178.239 176.600 -0.000 0.000 1.051 39 K CA 1.010 57.309 56.287 0.021 0.000 0.957 39 K CB -0.298 32.183 32.500 -0.033 0.000 0.738 39 K HN 0.651 nan 8.250 nan 0.000 0.447 40 H N -1.469 117.647 119.070 0.075 0.000 2.535 40 H HA 0.000 4.556 4.556 0.000 0.000 0.273 40 H C 0.714 176.298 175.328 0.428 0.000 0.983 40 H CA 0.643 56.819 56.048 0.213 0.000 1.238 40 H CB 0.401 30.308 29.762 0.241 0.000 1.412 40 H HN 0.193 nan 8.280 nan 0.000 0.562 41 F N 0.468 120.490 119.950 0.120 0.000 2.678 41 F HA 0.157 4.684 4.527 0.000 0.000 0.305 41 F C 0.826 176.651 175.800 0.041 0.000 1.090 41 F CA -0.474 57.574 58.000 0.081 0.000 1.272 41 F CB 0.262 39.315 39.000 0.088 0.000 1.060 41 F HN -0.211 nan 8.300 nan 0.000 0.576 42 S N 0.439 116.255 115.700 0.193 0.000 3.697 42 S HA -0.086 4.384 4.470 0.000 0.000 0.388 42 S C -0.143 174.505 174.600 0.080 0.000 0.941 42 S CA 0.402 58.656 58.200 0.089 0.000 1.247 42 S CB -2.084 61.142 63.200 0.043 0.000 0.904 42 S HN 0.075 nan 8.310 nan 0.000 0.518 43 V N -0.730 119.236 119.914 0.087 0.000 3.105 43 V HA 0.559 4.679 4.120 0.000 0.000 0.311 43 V C -0.141 175.975 176.094 0.036 0.000 1.287 43 V CA -1.338 60.997 62.300 0.057 0.000 1.066 43 V CB 1.474 33.338 31.823 0.068 0.000 1.105 43 V HN 0.264 nan 8.190 nan 0.000 0.462 44 D N 0.208 120.619 120.400 0.020 0.000 2.304 44 D HA 0.293 4.933 4.640 0.000 0.000 0.247 44 D C 1.000 177.305 176.300 0.008 0.000 1.089 44 D CA -0.197 53.810 54.000 0.011 0.000 0.910 44 D CB 1.107 41.909 40.800 0.003 0.000 1.199 44 D HN 0.617 nan 8.370 nan 0.000 0.426 45 E N 0.587 120.792 120.200 0.008 0.000 2.209 45 E HA -0.165 4.185 4.350 0.000 0.000 0.196 45 E C 0.712 177.311 176.600 -0.001 0.000 0.993 45 E CA 0.836 57.240 56.400 0.005 0.000 0.819 45 E CB 0.136 29.841 29.700 0.008 0.000 0.745 45 E HN 0.430 nan 8.360 nan 0.000 0.477 46 D N 0.871 121.269 120.400 -0.003 0.000 2.144 46 D HA -0.114 4.526 4.640 0.000 0.000 0.200 46 D C 1.917 178.209 176.300 -0.013 0.000 0.978 46 D CA 1.133 55.129 54.000 -0.007 0.000 0.833 46 D CB -0.165 40.630 40.800 -0.008 0.000 0.961 46 D HN 0.179 nan 8.370 nan 0.000 0.470 47 A N 1.261 124.072 122.820 -0.014 0.000 1.897 47 A HA -0.023 4.297 4.320 0.000 0.000 0.215 47 A C 1.395 178.963 177.584 -0.026 0.000 1.181 47 A CA 0.251 52.273 52.037 -0.024 0.000 0.620 47 A CB -0.545 18.442 19.000 -0.021 0.000 0.821 47 A HN 0.102 nan 8.150 nan 0.000 0.443 48 V N 2.449 122.352 119.914 -0.019 0.000 2.486 48 V HA -0.022 4.098 4.120 0.000 0.000 0.290 48 V C 0.801 176.879 176.094 -0.027 0.000 0.991 48 V CA 0.369 62.652 62.300 -0.030 0.000 1.142 48 V CB -0.520 31.280 31.823 -0.037 0.000 0.926 48 V HN 0.451 nan 8.190 nan 0.000 0.472 49 R N 6.382 126.867 120.500 -0.025 0.000 2.280 49 R HA 0.345 4.685 4.340 0.000 0.000 0.326 49 R C -0.776 175.516 176.300 -0.013 0.000 1.080 49 R CA -0.495 55.596 56.100 -0.015 0.000 1.002 49 R CB 0.477 30.771 30.300 -0.010 0.000 1.136 49 R HN 0.697 nan 8.270 nan 0.000 0.509 50 L N 4.010 125.225 121.223 -0.013 0.000 2.361 50 L HA 0.115 4.455 4.340 0.000 0.000 0.278 50 L C 0.554 177.424 176.870 -0.001 0.000 1.113 50 L CA -0.337 54.496 54.840 -0.011 0.000 0.849 50 L CB 0.693 42.749 42.059 -0.005 0.000 1.155 50 L HN 0.523 nan 8.230 nan 0.000 0.452 51 D N 5.405 125.806 120.400 0.002 0.000 2.350 51 D HA 0.132 4.772 4.640 0.000 0.000 0.249 51 D C -1.596 174.708 176.300 0.006 0.000 1.119 51 D CA -1.381 52.622 54.000 0.006 0.000 0.886 51 D CB 1.434 42.241 40.800 0.011 0.000 1.195 51 D HN 0.189 nan 8.370 nan 0.000 0.437 52 P HA -0.336 nan 4.420 nan 0.000 0.221 52 P C 1.262 178.569 177.300 0.011 0.000 1.153 52 P CA 2.073 65.172 63.100 -0.002 0.000 0.858 52 P CB -0.061 31.632 31.700 -0.012 0.000 0.783 53 S N -0.989 114.719 115.700 0.012 0.000 2.359 53 S HA -0.226 4.244 4.470 0.000 0.000 0.223 53 S C 1.931 176.548 174.600 0.028 0.000 1.039 53 S CA 1.635 59.846 58.200 0.018 0.000 1.042 53 S CB -1.706 61.501 63.200 0.012 0.000 0.915 53 S HN 0.096 nan 8.310 nan 0.000 0.439 54 I N 2.610 123.193 120.570 0.022 0.000 2.185 54 I HA -0.263 3.907 4.170 0.000 0.000 0.246 54 I C 2.873 179.030 176.117 0.065 0.000 1.088 54 I CA 1.865 63.179 61.300 0.024 0.000 1.347 54 I CB -0.808 37.196 38.000 0.006 0.000 1.041 54 I HN 0.403 nan 8.210 nan 0.000 0.415 55 N N 1.251 120.001 118.700 0.084 0.000 2.039 55 N HA -0.213 4.527 4.740 0.000 0.000 0.193 55 N C 1.712 177.363 175.510 0.235 0.000 1.044 55 N CA 1.749 54.900 53.050 0.170 0.000 0.847 55 N CB -0.143 38.388 38.487 0.073 0.000 1.030 55 N HN 0.314 nan 8.380 nan 0.000 0.422 56 E N -0.449 119.826 120.200 0.124 0.000 2.265 56 E HA -0.073 4.277 4.350 0.000 0.000 0.196 56 E C 1.758 178.430 176.600 0.120 0.000 0.996 56 E CA 0.810 57.285 56.400 0.124 0.000 0.832 56 E CB -0.114 29.620 29.700 0.057 0.000 0.756 56 E HN 0.483 nan 8.360 nan 0.000 0.491 57 A N 1.254 124.127 122.820 0.088 0.000 1.873 57 A HA -0.044 4.276 4.320 0.000 0.000 0.215 57 A C 2.328 179.937 177.584 0.042 0.000 1.186 57 A CA 1.541 53.608 52.037 0.048 0.000 0.616 57 A CB -0.521 18.493 19.000 0.023 0.000 0.823 57 A HN 0.303 nan 8.150 nan 0.000 0.442 58 A N -1.424 121.430 122.820 0.057 0.000 1.854 58 A HA -0.044 4.276 4.320 0.000 0.000 0.214 58 A C 1.655 179.201 177.584 -0.063 0.000 1.192 58 A CA 1.027 53.044 52.037 -0.034 0.000 0.611 58 A CB -0.909 18.048 19.000 -0.072 0.000 0.832 58 A HN 0.679 nan 8.150 nan 0.000 0.442 59 W N 0.585 121.874 121.300 -0.019 0.000 3.316 59 W HA 0.348 5.008 4.660 -0.000 0.000 0.258 59 W C 2.054 178.566 176.519 -0.012 0.000 1.330 59 W CA 0.069 57.405 57.345 -0.015 0.000 1.595 59 W CB -0.397 29.055 29.460 -0.014 0.000 1.088 59 W HN 0.473 nan 8.180 nan 0.000 0.734 60 A N 1.121 124.023 122.820 0.136 0.000 1.841 60 A HA -0.167 4.153 4.320 0.000 0.000 0.216 60 A C 1.855 179.478 177.584 0.065 0.000 1.199 60 A CA 1.152 53.241 52.037 0.086 0.000 0.621 60 A CB -0.453 18.573 19.000 0.044 0.000 0.835 60 A HN 0.313 nan 8.150 nan 0.000 0.445 61 R N -0.516 120.002 120.500 0.029 0.000 3.081 61 R HA 0.401 4.741 4.340 0.000 0.000 0.280 61 R C 0.748 177.059 176.300 0.019 0.000 1.372 61 R CA 0.387 56.498 56.100 0.019 0.000 1.242 61 R CB -0.326 29.972 30.300 -0.003 0.000 1.316 61 R HN 0.803 nan 8.270 nan 0.000 0.585 62 G N 1.172 110.008 108.800 0.059 0.000 2.445 62 G HA2 -0.292 3.668 3.960 0.000 0.000 0.212 62 G HA3 -0.292 3.668 3.960 0.000 0.000 0.212 62 G C -0.168 174.722 174.900 -0.017 0.000 1.217 62 G CA -0.182 44.962 45.100 0.074 0.000 1.002 62 G HN 0.354 nan 8.290 nan 0.000 0.574 63 R N 0.260 120.711 120.500 -0.082 0.000 2.437 63 R HA 0.583 4.923 4.340 0.000 0.000 0.257 63 R C 1.776 177.918 176.300 -0.264 0.000 0.927 63 R CA 1.368 57.270 56.100 -0.329 0.000 1.078 63 R CB -0.008 30.173 30.300 -0.198 0.000 1.161 63 R HN 1.038 nan 8.270 nan 0.000 0.529 64 A N -0.220 122.515 122.820 -0.142 0.000 2.456 64 A HA 0.241 4.561 4.320 0.000 0.000 0.237 64 A C 0.175 177.706 177.584 -0.089 0.000 1.217 64 A CA -0.322 51.653 52.037 -0.103 0.000 0.962 64 A CB 0.428 19.406 19.000 -0.037 0.000 1.079 64 A HN 0.196 nan 8.150 nan 0.000 0.536 65 N N 1.479 120.126 118.700 -0.088 0.000 2.538 65 N HA 0.086 4.826 4.740 0.000 0.000 0.291 65 N C -0.728 174.733 175.510 -0.082 0.000 1.323 65 N CA 0.100 53.110 53.050 -0.067 0.000 0.934 65 N CB 0.621 39.084 38.487 -0.039 0.000 1.255 65 N HN 0.161 nan 8.380 nan 0.000 0.509 66 T N 3.244 117.726 114.554 -0.120 0.000 2.902 66 T HA 0.101 4.451 4.350 0.000 0.000 0.301 66 T C -1.744 172.906 174.700 -0.084 0.000 1.012 66 T CA -0.624 61.400 62.100 -0.127 0.000 1.151 66 T CB 0.695 69.459 68.868 -0.173 0.000 0.946 66 T HN 0.237 nan 8.240 nan 0.000 0.542 67 P HA 0.026 nan 4.420 nan 0.000 0.269 67 P C 0.807 178.075 177.300 -0.052 0.000 1.211 67 P CA -0.173 62.896 63.100 -0.051 0.000 0.781 67 P CB 0.548 32.222 31.700 -0.043 0.000 0.877 68 S N -0.121 115.554 115.700 -0.042 0.000 2.496 68 S HA 0.047 4.517 4.470 0.000 0.000 0.224 68 S C 0.704 175.279 174.600 -0.042 0.000 0.996 68 S CA 0.517 58.694 58.200 -0.038 0.000 0.927 68 S CB -0.114 63.069 63.200 -0.028 0.000 0.774 68 S HN 0.466 nan 8.310 nan 0.000 0.524 69 K N -0.345 120.027 120.400 -0.046 0.000 2.175 69 K HA 0.738 5.058 4.320 0.000 0.000 0.257 69 K C -1.621 174.941 176.600 -0.064 0.000 1.026 69 K CA -0.918 55.334 56.287 -0.057 0.000 0.866 69 K CB 1.747 34.219 32.500 -0.046 0.000 1.474 69 K HN 0.147 nan 8.250 nan 0.000 0.442 70 I N 1.298 121.823 120.570 -0.075 0.000 2.785 70 I HA 0.085 4.255 4.170 0.000 0.000 0.277 70 I C -1.649 174.420 176.117 -0.080 0.000 1.591 70 I CA -0.358 60.901 61.300 -0.070 0.000 1.150 70 I CB 0.941 38.896 38.000 -0.074 0.000 1.550 70 I HN 0.506 nan 8.210 nan 0.000 0.414 71 R N 5.325 125.792 120.500 -0.054 0.000 2.537 71 R HA 0.549 4.889 4.340 0.000 0.000 0.280 71 R C -0.798 175.473 176.300 -0.048 0.000 1.058 71 R CA -0.301 55.772 56.100 -0.046 0.000 1.057 71 R CB 1.527 31.813 30.300 -0.023 0.000 0.973 71 R HN 0.323 nan 8.270 nan 0.000 0.438 72 V N 3.604 123.487 119.914 -0.052 0.000 2.668 72 V HA 0.297 4.417 4.120 0.000 0.000 0.304 72 V C -0.869 175.221 176.094 -0.007 0.000 1.071 72 V CA -0.877 61.394 62.300 -0.048 0.000 0.894 72 V CB 1.891 33.653 31.823 -0.102 0.000 1.008 72 V HN 0.706 nan 8.190 nan 0.000 0.425 73 R N 4.709 125.216 120.500 0.012 0.000 2.207 73 R HA 0.811 5.151 4.340 0.000 0.000 0.334 73 R C -0.533 175.808 176.300 0.069 0.000 1.013 73 R CA 0.163 56.296 56.100 0.054 0.000 0.858 73 R CB 1.259 31.585 30.300 0.044 0.000 1.094 73 R HN 0.873 nan 8.270 nan 0.000 0.457 74 A N 3.079 125.990 122.820 0.152 0.000 2.475 74 A HA 0.806 5.126 4.320 0.000 0.000 0.301 74 A C -1.311 176.515 177.584 0.403 0.000 1.059 74 A CA -0.578 51.574 52.037 0.192 0.000 0.710 74 A CB 1.834 20.801 19.000 -0.054 0.000 1.288 74 A HN 0.820 nan 8.150 nan 0.000 0.408 75 A N 0.981 124.002 122.820 0.334 0.000 2.312 75 A HA 0.985 5.305 4.320 0.000 0.000 0.310 75 A C 0.019 177.851 177.584 0.413 0.000 1.139 75 A CA -0.708 51.527 52.037 0.330 0.000 0.886 75 A CB 1.110 20.259 19.000 0.249 0.000 1.350 75 A HN 1.208 nan 8.150 nan 0.000 0.479 76 R N -0.373 120.343 120.500 0.360 0.000 2.542 76 R HA 0.555 4.895 4.340 0.000 0.000 0.284 76 R C -1.682 174.843 176.300 0.375 0.000 1.167 76 R CA -0.323 55.972 56.100 0.325 0.000 1.000 76 R CB 0.823 31.262 30.300 0.231 0.000 1.229 76 R HN 1.153 nan 8.270 nan 0.000 0.416 77 F N 0.532 120.521 119.950 0.065 0.000 3.052 77 F HA 0.657 5.184 4.527 0.000 0.000 0.323 77 F C -1.178 174.643 175.800 0.035 0.000 1.178 77 F CA -0.696 57.328 58.000 0.040 0.000 0.892 77 F CB 0.987 40.006 39.000 0.032 0.000 1.416 77 F HN 0.754 nan 8.300 nan 0.000 0.488 78 E N 0.066 120.324 120.200 0.097 0.000 8.042 78 E HA -0.146 4.204 4.350 0.000 0.000 0.533 78 E C 0.150 176.750 176.600 0.001 0.000 1.306 78 E CA 0.610 56.992 56.400 -0.030 0.000 2.584 78 E CB -0.093 29.412 29.700 -0.327 0.000 0.938 78 E HN 0.880 nan 8.360 nan 0.000 0.262 79 E N 1.681 121.885 120.200 0.007 0.000 2.049 79 E HA -0.267 4.083 4.350 0.000 0.000 0.198 79 E C 1.661 178.257 176.600 -0.006 0.000 1.007 79 E CA 2.065 58.471 56.400 0.009 0.000 0.809 79 E CB -0.226 29.480 29.700 0.011 0.000 0.749 79 E HN 0.516 nan 8.360 nan 0.000 0.450 80 E N 1.681 121.866 120.200 -0.025 0.000 2.072 80 E HA -0.026 4.324 4.350 0.000 0.000 0.190 80 E C 0.370 176.956 176.600 -0.024 0.000 0.982 80 E CA 1.202 57.588 56.400 -0.024 0.000 0.803 80 E CB -0.037 29.643 29.700 -0.032 0.000 0.755 80 E HN 0.308 nan 8.360 nan 0.000 0.453 81 G N 1.705 110.477 108.800 -0.045 0.000 3.448 81 G HA2 0.008 3.968 3.960 0.000 0.000 0.685 81 G HA3 0.008 3.968 3.960 0.000 0.000 0.685 81 G C -0.879 173.994 174.900 -0.047 0.000 1.151 81 G CA -0.016 45.063 45.100 -0.034 0.000 1.023 81 G HN 0.388 nan 8.290 nan 0.000 0.499 82 E N 0.177 120.331 120.200 -0.077 0.000 2.429 82 E HA 0.900 5.250 4.350 0.000 0.000 0.280 82 E C -0.343 176.235 176.600 -0.037 0.000 1.068 82 E CA -0.398 55.963 56.400 -0.065 0.000 0.837 82 E CB 0.831 30.463 29.700 -0.112 0.000 1.357 82 E HN 2.014 nan 8.360 nan 0.000 0.455 83 A N 0.953 123.779 122.820 0.010 0.000 2.386 83 A HA 0.794 5.114 4.320 0.000 0.000 0.311 83 A C -0.943 176.661 177.584 0.033 0.000 1.068 83 A CA -0.834 51.252 52.037 0.082 0.000 0.743 83 A CB 0.721 19.814 19.000 0.154 0.000 1.258 83 A HN 0.555 nan 8.150 nan 0.000 0.429 84 I N 2.038 122.661 120.570 0.088 0.000 2.412 84 I HA 0.579 4.749 4.170 0.000 0.000 0.296 84 I C -0.610 175.542 176.117 0.058 0.000 0.987 84 I CA -0.788 60.553 61.300 0.069 0.000 1.180 84 I CB 1.920 39.994 38.000 0.123 0.000 1.340 84 I HN 0.392 nan 8.210 nan 0.000 0.455 85 V N 4.621 124.543 119.914 0.013 0.000 3.102 85 V HA 0.661 4.782 4.120 0.000 0.000 0.312 85 V C -0.689 175.405 176.094 -0.001 0.000 1.135 85 V CA -0.608 61.686 62.300 -0.010 0.000 1.022 85 V CB 2.247 34.022 31.823 -0.081 0.000 1.056 85 V HN 0.953 nan 8.190 nan 0.000 0.436 86 E N 0.932 121.130 120.200 -0.003 0.000 2.422 86 E HA 0.752 5.102 4.350 0.000 0.000 0.280 86 E C -0.824 175.773 176.600 -0.004 0.000 1.091 86 E CA -0.867 55.534 56.400 0.001 0.000 0.849 86 E CB 1.658 31.367 29.700 0.015 0.000 1.353 86 E HN 0.971 nan 8.360 nan 0.000 0.449 87 A N 0.547 123.366 122.820 -0.001 0.000 2.327 87 A HA 0.468 4.788 4.320 0.000 0.000 0.255 87 A C 0.116 177.701 177.584 0.002 0.000 1.099 87 A CA 0.432 52.467 52.037 -0.004 0.000 0.801 87 A CB 0.197 19.197 19.000 -0.000 0.000 1.062 87 A HN 0.706 nan 8.150 nan 0.000 0.496 88 E N 0.000 120.200 120.200 -0.000 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.402 56.400 0.004 0.000 0.976 88 E CB 0.000 29.702 29.700 0.004 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440