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 2uuc_1_R DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSAKEQRI DATA SEQUENCE LAKTIKRARI LGLLPFTEKL VRK 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 16 P HA 0.000 nan 4.420 nan 0.000 0.000 16 P C 0.000 177.305 177.300 0.009 0.000 0.000 16 P CA 0.000 63.105 63.100 0.008 0.000 0.000 16 P CB 0.000 31.704 31.700 0.006 0.000 0.000 17 S N 0.926 116.632 115.700 0.009 0.000 3.711 17 S HA -0.150 4.320 4.470 -0.000 0.000 0.374 17 S C 0.759 175.364 174.600 0.009 0.000 0.969 17 S CA 0.754 58.960 58.200 0.011 0.000 1.198 17 S CB -0.658 62.551 63.200 0.016 0.000 0.903 17 S HN 0.328 nan 8.310 nan 0.000 0.493 18 R N 1.317 121.821 120.500 0.006 0.000 2.879 18 R HA 0.645 4.985 4.340 -0.000 0.000 0.219 18 R C 1.031 177.332 176.300 0.001 0.000 1.167 18 R CA 0.298 56.400 56.100 0.004 0.000 1.062 18 R CB -0.392 29.909 30.300 0.002 0.000 1.093 18 R HN 0.727 nan 8.270 nan 0.000 0.510 19 K N -1.766 118.633 120.400 -0.002 0.000 1.335 19 K HA -0.186 4.134 4.320 -0.000 0.000 0.798 19 K C -1.514 175.082 176.600 -0.005 0.000 2.063 19 K CA 1.277 57.560 56.287 -0.006 0.000 1.278 19 K CB -1.567 30.927 32.500 -0.011 0.000 2.393 19 K HN 0.796 nan 8.250 nan 0.000 0.323 20 A N 0.942 123.755 122.820 -0.012 0.000 2.303 20 A HA 0.669 4.989 4.320 -0.000 0.000 0.317 20 A C -0.744 176.832 177.584 -0.013 0.000 1.149 20 A CA -0.064 51.966 52.037 -0.010 0.000 0.822 20 A CB 0.915 19.905 19.000 -0.017 0.000 1.131 20 A HN 0.426 nan 8.150 nan 0.000 0.493 21 K N 0.655 121.056 120.400 0.002 0.000 2.185 21 K HA 0.362 4.682 4.320 -0.000 0.000 0.271 21 K C 1.050 177.642 176.600 -0.013 0.000 1.013 21 K CA -0.169 56.126 56.287 0.013 0.000 0.943 21 K CB 1.126 33.653 32.500 0.045 0.000 0.998 21 K HN 0.326 nan 8.250 nan 0.000 0.468 22 V N 2.755 122.641 119.914 -0.046 0.000 2.490 22 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 22 V C 2.140 178.186 176.094 -0.080 0.000 1.061 22 V CA 1.769 63.949 62.300 -0.201 0.000 1.064 22 V CB -0.475 31.035 31.823 -0.521 0.000 0.670 22 V HN 0.755 nan 8.190 nan 0.000 0.461 23 K N 0.563 121.054 120.400 0.151 0.000 2.031 23 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 23 K C 2.280 178.994 176.600 0.190 0.000 1.049 23 K CA 1.356 57.824 56.287 0.302 0.000 0.939 23 K CB -0.347 32.338 32.500 0.310 0.000 0.717 23 K HN 0.362 nan 8.250 nan 0.000 0.438 24 A N 0.883 123.768 122.820 0.108 0.000 1.873 24 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 24 A C 1.447 179.063 177.584 0.053 0.000 1.193 24 A CA 2.048 54.127 52.037 0.070 0.000 0.629 24 A CB -1.106 17.920 19.000 0.043 0.000 0.826 24 A HN 0.433 nan 8.150 nan 0.000 0.447 25 T N 0.497 115.062 114.554 0.020 0.000 4.578 25 T HA 0.473 4.823 4.350 -0.000 0.000 0.236 25 T C -0.606 174.088 174.700 -0.011 0.000 1.038 25 T CA 0.574 62.668 62.100 -0.010 0.000 1.067 25 T CB -1.017 67.820 68.868 -0.051 0.000 1.390 25 T HN 0.309 nan 8.240 nan 0.000 1.076 26 L N -0.284 120.967 121.223 0.047 0.000 3.167 26 L HA 0.565 4.905 4.340 -0.000 0.000 0.273 26 L C 0.069 177.031 176.870 0.155 0.000 0.969 26 L CA -0.445 54.445 54.840 0.083 0.000 1.033 26 L CB 0.422 42.538 42.059 0.095 0.000 1.544 26 L HN 0.391 nan 8.230 nan 0.000 0.393 27 G N -0.652 108.268 108.800 0.200 0.000 3.039 27 G HA2 0.460 4.420 3.960 -0.000 0.000 0.159 27 G HA3 0.460 4.420 3.960 -0.000 0.000 0.159 27 G C -0.903 174.145 174.900 0.246 0.000 1.284 27 G CA -0.242 44.963 45.100 0.175 0.000 0.996 27 G HN 0.747 nan 8.290 nan 0.000 0.592 28 E N -0.434 119.844 120.200 0.129 0.000 2.360 28 E HA 0.451 4.801 4.350 -0.000 0.000 0.269 28 E C -1.028 175.668 176.600 0.161 0.000 1.022 28 E CA -0.427 55.992 56.400 0.031 0.000 0.887 28 E CB 0.357 30.053 29.700 -0.007 0.000 0.990 28 E HN 0.340 nan 8.360 nan 0.000 0.426 29 F N 1.041 121.003 119.950 0.020 0.000 2.713 29 F HA 0.347 4.874 4.527 -0.000 0.000 0.311 29 F C -1.358 174.441 175.800 -0.000 0.000 1.141 29 F CA -1.509 56.501 58.000 0.017 0.000 0.939 29 F CB 0.982 40.009 39.000 0.046 0.000 1.325 29 F HN 0.218 nan 8.300 nan 0.000 0.453 30 D N 2.028 122.554 120.400 0.209 0.000 2.428 30 D HA 0.337 4.977 4.640 -0.000 0.000 0.221 30 D C 0.732 177.130 176.300 0.164 0.000 1.123 30 D CA -0.187 53.864 54.000 0.084 0.000 0.869 30 D CB 0.967 41.786 40.800 0.032 0.000 1.032 30 D HN 0.719 nan 8.370 nan 0.000 0.506 31 L N 2.852 124.144 121.223 0.116 0.000 2.349 31 L HA -0.074 4.266 4.340 -0.000 0.000 0.220 31 L C 2.198 179.100 176.870 0.053 0.000 1.130 31 L CA 0.738 55.650 54.840 0.120 0.000 0.791 31 L CB -0.105 41.968 42.059 0.024 0.000 0.918 31 L HN 0.371 nan 8.230 nan 0.000 0.444 32 R N -0.350 120.171 120.500 0.034 0.000 2.317 32 R HA -0.023 4.317 4.340 -0.000 0.000 0.208 32 R C 0.198 176.506 176.300 0.013 0.000 0.914 32 R CA -0.061 56.060 56.100 0.034 0.000 1.060 32 R CB 0.231 30.544 30.300 0.022 0.000 1.015 32 R HN 0.078 nan 8.270 nan 0.000 0.498 33 D N 0.486 120.868 120.400 -0.031 0.000 2.453 33 D HA -0.070 4.570 4.640 -0.000 0.000 0.223 33 D C 0.228 176.439 176.300 -0.148 0.000 1.183 33 D CA -0.430 53.468 54.000 -0.169 0.000 0.933 33 D CB 0.283 41.015 40.800 -0.113 0.000 1.038 33 D HN 0.268 nan 8.370 nan 0.000 0.513 34 Y N 1.753 122.056 120.300 0.005 0.000 2.542 34 Y HA 0.259 4.809 4.550 -0.000 0.000 0.326 34 Y C 1.061 176.956 175.900 -0.008 0.000 1.218 34 Y CA -0.109 57.986 58.100 -0.008 0.000 1.277 34 Y CB -0.164 38.289 38.460 -0.013 0.000 1.064 34 Y HN 0.237 nan 8.280 nan 0.000 0.499 35 R N 0.211 120.623 120.500 -0.147 0.000 2.469 35 R HA 0.075 4.415 4.340 -0.000 0.000 0.250 35 R C 0.136 176.417 176.300 -0.032 0.000 0.909 35 R CA 0.003 56.075 56.100 -0.046 0.000 1.050 35 R CB 0.187 30.411 30.300 -0.128 0.000 1.256 35 R HN 0.366 nan 8.270 nan 0.000 0.550 36 N N 1.737 120.412 118.700 -0.043 0.000 2.819 36 N HA -0.001 4.739 4.740 -0.000 0.000 0.284 36 N C 0.902 176.405 175.510 -0.012 0.000 1.196 36 N CA -0.315 52.721 53.050 -0.024 0.000 1.114 36 N CB 0.611 39.087 38.487 -0.017 0.000 1.437 36 N HN -0.101 nan 8.380 nan 0.000 0.518 37 V N 2.055 121.965 119.914 -0.007 0.000 2.392 37 V HA -0.235 3.885 4.120 -0.000 0.000 0.249 37 V C 2.053 178.136 176.094 -0.019 0.000 1.059 37 V CA 1.511 63.807 62.300 -0.006 0.000 1.051 37 V CB -0.415 31.405 31.823 -0.004 0.000 0.658 37 V HN 0.629 nan 8.190 nan 0.000 0.455 38 E N -0.233 119.952 120.200 -0.024 0.000 2.085 38 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 38 E C 2.230 178.794 176.600 -0.060 0.000 0.994 38 E CA 1.398 57.775 56.400 -0.037 0.000 0.801 38 E CB -0.729 28.952 29.700 -0.032 0.000 0.743 38 E HN 0.489 nan 8.360 nan 0.000 0.453 39 V N 0.511 120.387 119.914 -0.064 0.000 2.426 39 V HA -0.082 4.038 4.120 -0.000 0.000 0.242 39 V C 2.297 178.362 176.094 -0.049 0.000 1.036 39 V CA 0.670 62.902 62.300 -0.114 0.000 1.044 39 V CB -0.210 31.517 31.823 -0.161 0.000 0.688 39 V HN 0.141 nan 8.190 nan 0.000 0.462 40 L N 0.269 121.500 121.223 0.013 0.000 1.989 40 L HA -0.251 4.089 4.340 -0.000 0.000 0.211 40 L C 2.628 179.559 176.870 0.101 0.000 1.071 40 L CA 2.397 57.299 54.840 0.104 0.000 0.749 40 L CB -0.899 41.187 42.059 0.045 0.000 0.890 40 L HN 0.320 nan 8.230 nan 0.000 0.431 41 K N 0.401 120.810 120.400 0.015 0.000 2.259 41 K HA -0.254 4.066 4.320 -0.000 0.000 0.206 41 K C 2.138 178.707 176.600 -0.051 0.000 1.044 41 K CA 1.517 57.795 56.287 -0.015 0.000 0.931 41 K CB -0.074 32.407 32.500 -0.032 0.000 0.726 41 K HN 0.289 nan 8.250 nan 0.000 0.467 42 R N -0.695 119.735 120.500 -0.117 0.000 2.148 42 R HA -0.080 4.260 4.340 -0.000 0.000 0.227 42 R C 1.744 177.808 176.300 -0.393 0.000 1.103 42 R CA 0.995 56.922 56.100 -0.288 0.000 0.983 42 R CB -0.127 29.894 30.300 -0.464 0.000 0.874 42 R HN 0.238 nan 8.270 nan 0.000 0.451 43 F N 0.399 120.298 119.950 -0.084 0.000 2.797 43 F HA 0.153 4.680 4.527 0.000 0.000 0.302 43 F C 0.853 176.630 175.800 -0.039 0.000 1.130 43 F CA 0.095 58.060 58.000 -0.057 0.000 1.387 43 F CB 0.182 39.149 39.000 -0.055 0.000 1.107 43 F HN -0.183 nan 8.300 nan 0.000 0.577 44 L N -0.338 120.925 121.223 0.065 0.000 2.360 44 L HA 0.349 4.689 4.340 -0.000 0.000 0.271 44 L C 0.934 177.807 176.870 0.005 0.000 1.057 44 L CA -0.821 54.042 54.840 0.038 0.000 0.803 44 L CB 1.258 43.327 42.059 0.016 0.000 1.207 44 L HN 0.014 nan 8.230 nan 0.000 0.445 45 S N 0.752 116.459 115.700 0.011 0.000 2.596 45 S HA 0.125 4.595 4.470 -0.000 0.000 0.262 45 S C 0.843 175.440 174.600 -0.005 0.000 1.218 45 S CA -0.499 57.701 58.200 0.000 0.000 0.998 45 S CB 0.476 63.682 63.200 0.010 0.000 1.060 45 S HN 0.609 nan 8.310 nan 0.000 0.552 46 E N 0.788 120.985 120.200 -0.005 0.000 2.077 46 E HA 0.038 4.388 4.350 -0.000 0.000 0.193 46 E C 0.668 177.269 176.600 0.002 0.000 0.989 46 E CA 1.342 57.738 56.400 -0.005 0.000 0.800 46 E CB -0.887 28.811 29.700 -0.004 0.000 0.746 46 E HN 0.641 nan 8.360 nan 0.000 0.452 47 T N -0.387 114.173 114.554 0.009 0.000 2.899 47 T HA 0.386 4.736 4.350 -0.000 0.000 0.284 47 T C 1.136 175.848 174.700 0.020 0.000 1.004 47 T CA -0.049 62.061 62.100 0.017 0.000 1.043 47 T CB 1.455 70.336 68.868 0.022 0.000 1.013 47 T HN 0.243 nan 8.240 nan 0.000 0.518 48 G N 1.230 110.047 108.800 0.029 0.000 3.229 48 G HA2 0.027 3.987 3.960 -0.000 0.000 0.214 48 G HA3 0.027 3.987 3.960 -0.000 0.000 0.214 48 G C 0.322 175.239 174.900 0.028 0.000 1.256 48 G CA 0.022 45.137 45.100 0.025 0.000 1.042 48 G HN 0.461 nan 8.290 nan 0.000 0.497 49 K N 0.145 120.564 120.400 0.032 0.000 2.185 49 K HA 0.319 4.639 4.320 -0.000 0.000 0.271 49 K C 0.144 176.766 176.600 0.038 0.000 1.013 49 K CA -0.489 55.820 56.287 0.037 0.000 0.943 49 K CB 1.713 34.235 32.500 0.036 0.000 0.998 49 K HN 0.056 nan 8.250 nan 0.000 0.468 50 I N 4.190 124.785 120.570 0.041 0.000 2.452 50 I HA -0.002 4.168 4.170 -0.000 0.000 0.287 50 I C 0.394 176.550 176.117 0.065 0.000 1.079 50 I CA -0.268 61.065 61.300 0.055 0.000 1.387 50 I CB 0.193 38.217 38.000 0.040 0.000 1.404 50 I HN 0.327 nan 8.210 nan 0.000 0.522 51 L N 8.493 129.772 121.223 0.094 0.000 2.461 51 L HA 0.167 4.507 4.340 -0.000 0.000 0.272 51 L C -2.043 174.880 176.870 0.088 0.000 1.197 51 L CA -1.351 53.542 54.840 0.089 0.000 0.836 51 L CB -0.190 41.932 42.059 0.107 0.000 1.105 51 L HN 0.350 nan 8.230 nan 0.000 0.477 52 P HA 0.162 nan 4.420 nan 0.000 0.274 52 P C 0.138 177.479 177.300 0.068 0.000 1.246 52 P CA -0.572 62.561 63.100 0.055 0.000 0.795 52 P CB 0.580 32.304 31.700 0.040 0.000 1.006 53 R N 1.323 121.857 120.500 0.055 0.000 2.105 53 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 53 R C 1.957 178.293 176.300 0.060 0.000 1.135 53 R CA 1.622 57.758 56.100 0.060 0.000 0.967 53 R CB -0.593 29.732 30.300 0.041 0.000 0.861 53 R HN 0.450 nan 8.270 nan 0.000 0.442 54 R N 0.095 120.623 120.500 0.046 0.000 2.133 54 R HA -0.120 4.220 4.340 -0.000 0.000 0.247 54 R C 2.335 178.661 176.300 0.043 0.000 1.151 54 R CA 1.501 57.623 56.100 0.038 0.000 0.971 54 R CB -0.150 30.167 30.300 0.029 0.000 0.866 54 R HN 0.140 nan 8.270 nan 0.000 0.447 55 R N -1.052 119.480 120.500 0.052 0.000 2.123 55 R HA 0.066 4.406 4.340 -0.000 0.000 0.209 55 R C 2.163 178.510 176.300 0.078 0.000 1.078 55 R CA 1.538 57.667 56.100 0.049 0.000 1.028 55 R CB -0.420 29.901 30.300 0.036 0.000 0.939 55 R HN 0.421 nan 8.270 nan 0.000 0.463 56 T N -1.854 112.787 114.554 0.145 0.000 3.007 56 T HA -0.006 4.344 4.350 -0.000 0.000 0.270 56 T C 1.467 176.323 174.700 0.260 0.000 1.107 56 T CA 0.996 63.269 62.100 0.288 0.000 1.118 56 T CB -0.190 68.919 68.868 0.401 0.000 0.889 56 T HN 0.425 nan 8.240 nan 0.000 0.506 57 G N 1.207 110.097 108.800 0.150 0.000 2.203 57 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.263 57 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.263 57 G C -0.008 174.969 174.900 0.128 0.000 1.012 57 G CA 0.627 45.799 45.100 0.121 0.000 0.749 57 G HN 0.658 nan 8.290 nan 0.000 0.512 58 L N 0.260 121.560 121.223 0.129 0.000 2.431 58 L HA 0.667 5.007 4.340 -0.000 0.000 0.260 58 L C 1.285 178.182 176.870 0.046 0.000 1.098 58 L CA -0.289 54.603 54.840 0.088 0.000 0.800 58 L CB 1.368 43.464 42.059 0.062 0.000 1.210 58 L HN 0.351 nan 8.230 nan 0.000 0.465 59 S N -0.142 115.572 115.700 0.022 0.000 2.616 59 S HA 0.445 4.915 4.470 -0.000 0.000 0.277 59 S C 0.886 175.487 174.600 0.003 0.000 1.234 59 S CA -0.180 58.026 58.200 0.010 0.000 1.028 59 S CB 1.706 64.906 63.200 -0.001 0.000 0.988 59 S HN 0.715 nan 8.310 nan 0.000 0.522 60 A N 2.992 125.814 122.820 0.003 0.000 1.881 60 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 60 A C 2.139 179.719 177.584 -0.008 0.000 1.215 60 A CA 2.339 54.376 52.037 0.000 0.000 0.648 60 A CB -1.316 17.685 19.000 0.001 0.000 0.832 60 A HN 1.006 nan 8.150 nan 0.000 0.455 61 K N -0.378 120.016 120.400 -0.010 0.000 2.074 61 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 61 K C 1.985 178.571 176.600 -0.023 0.000 1.048 61 K CA 1.959 58.237 56.287 -0.015 0.000 0.926 61 K CB -0.221 32.269 32.500 -0.017 0.000 0.713 61 K HN 0.710 nan 8.250 nan 0.000 0.444 62 E N 0.123 120.306 120.200 -0.028 0.000 2.017 62 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 62 E C 2.180 178.748 176.600 -0.053 0.000 0.997 62 E CA 1.388 57.763 56.400 -0.042 0.000 0.804 62 E CB -0.154 29.522 29.700 -0.039 0.000 0.757 62 E HN 0.294 nan 8.360 nan 0.000 0.448 63 Q N 1.462 121.237 119.800 -0.043 0.000 2.156 63 Q HA -0.268 4.072 4.340 -0.000 0.000 0.211 63 Q C 2.057 178.030 176.000 -0.046 0.000 0.995 63 Q CA 2.024 57.797 55.803 -0.050 0.000 0.877 63 Q CB -0.144 28.585 28.738 -0.014 0.000 0.920 63 Q HN 0.101 nan 8.270 nan 0.000 0.416 64 R N -0.480 120.002 120.500 -0.029 0.000 2.073 64 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 64 R C 2.268 178.553 176.300 -0.025 0.000 1.134 64 R CA 1.767 57.855 56.100 -0.021 0.000 0.952 64 R CB -0.329 29.963 30.300 -0.013 0.000 0.850 64 R HN 0.432 nan 8.270 nan 0.000 0.433 65 I N 0.835 121.387 120.570 -0.030 0.000 2.226 65 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 65 I C 2.328 178.425 176.117 -0.034 0.000 1.100 65 I CA 0.621 61.906 61.300 -0.024 0.000 1.374 65 I CB -0.345 37.641 38.000 -0.023 0.000 1.057 65 I HN 0.256 nan 8.210 nan 0.000 0.413 66 L N 1.668 122.848 121.223 -0.072 0.000 1.944 66 L HA -0.235 4.105 4.340 -0.000 0.000 0.218 66 L C 2.686 179.512 176.870 -0.072 0.000 1.075 66 L CA 2.435 57.204 54.840 -0.118 0.000 0.767 66 L CB -1.002 40.913 42.059 -0.242 0.000 0.890 66 L HN 0.209 nan 8.230 nan 0.000 0.434 67 A N -0.824 121.961 122.820 -0.059 0.000 1.954 67 A HA -0.380 3.940 4.320 -0.000 0.000 0.222 67 A C 2.370 179.942 177.584 -0.020 0.000 1.199 67 A CA 2.590 54.609 52.037 -0.030 0.000 0.657 67 A CB -0.831 18.159 19.000 -0.016 0.000 0.823 67 A HN 0.547 nan 8.150 nan 0.000 0.463 68 K N -0.658 119.734 120.400 -0.015 0.000 2.002 68 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 68 K C 2.337 178.939 176.600 0.003 0.000 1.048 68 K CA 2.228 58.512 56.287 -0.005 0.000 0.930 68 K CB -0.642 31.859 32.500 0.002 0.000 0.714 68 K HN 0.687 nan 8.250 nan 0.000 0.438 69 T N -0.864 113.704 114.554 0.022 0.000 2.777 69 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 69 T C 1.998 176.722 174.700 0.041 0.000 1.040 69 T CA 1.422 63.565 62.100 0.073 0.000 1.141 69 T CB -0.547 68.382 68.868 0.101 0.000 0.868 69 T HN 0.153 nan 8.240 nan 0.000 0.444 70 I N 1.495 122.064 120.570 -0.002 0.000 2.118 70 I HA -0.235 3.935 4.170 -0.000 0.000 0.241 70 I C 2.868 178.940 176.117 -0.074 0.000 1.070 70 I CA 1.793 63.075 61.300 -0.030 0.000 1.327 70 I CB -0.409 37.569 38.000 -0.036 0.000 1.034 70 I HN 0.269 nan 8.210 nan 0.000 0.405 71 K N 0.359 120.720 120.400 -0.065 0.000 2.160 71 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 71 K C 2.238 178.782 176.600 -0.094 0.000 1.047 71 K CA 1.329 57.567 56.287 -0.082 0.000 0.930 71 K CB -0.162 32.325 32.500 -0.022 0.000 0.720 71 K HN 0.336 nan 8.250 nan 0.000 0.450 72 R N 0.148 120.603 120.500 -0.075 0.000 2.062 72 R HA -0.038 4.302 4.340 -0.000 0.000 0.229 72 R C 2.420 178.658 176.300 -0.104 0.000 1.128 72 R CA 1.126 57.153 56.100 -0.122 0.000 0.960 72 R CB -0.316 29.869 30.300 -0.192 0.000 0.855 72 R HN 0.162 nan 8.270 nan 0.000 0.432 73 A N 1.337 124.133 122.820 -0.039 0.000 1.940 73 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 73 A C 2.086 179.604 177.584 -0.110 0.000 1.176 73 A CA 1.342 53.370 52.037 -0.014 0.000 0.631 73 A CB -0.369 18.636 19.000 0.009 0.000 0.814 73 A HN 0.222 nan 8.150 nan 0.000 0.446 74 R N -0.541 119.810 120.500 -0.248 0.000 2.073 74 R HA -0.030 4.310 4.340 -0.000 0.000 0.234 74 R C 1.986 178.116 176.300 -0.283 0.000 1.134 74 R CA 1.657 57.444 56.100 -0.521 0.000 0.952 74 R CB -0.496 29.101 30.300 -1.172 0.000 0.850 74 R HN 0.578 nan 8.270 nan 0.000 0.433 75 I N 0.926 121.435 120.570 -0.102 0.000 2.361 75 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 75 I C 2.080 178.229 176.117 0.053 0.000 1.133 75 I CA 1.182 62.541 61.300 0.099 0.000 1.413 75 I CB -0.231 37.810 38.000 0.069 0.000 1.073 75 I HN 0.186 nan 8.210 nan 0.000 0.424 76 L N 0.153 121.374 121.223 -0.004 0.000 2.291 76 L HA -0.035 4.305 4.340 -0.000 0.000 0.214 76 L C 1.869 178.758 176.870 0.030 0.000 1.120 76 L CA 1.146 55.993 54.840 0.012 0.000 0.799 76 L CB -0.476 41.593 42.059 0.017 0.000 0.925 76 L HN 0.572 nan 8.230 nan 0.000 0.446 77 G N -0.878 107.936 108.800 0.023 0.000 2.238 77 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 77 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 77 G C 0.922 175.828 174.900 0.010 0.000 0.996 77 G CA 0.242 45.365 45.100 0.037 0.000 0.632 77 G HN 0.215 nan 8.290 nan 0.000 0.503 78 L N -0.176 121.049 121.223 0.003 0.000 2.042 78 L HA 0.172 4.512 4.340 -0.000 0.000 0.210 78 L C 1.601 178.460 176.870 -0.020 0.000 1.076 78 L CA 1.154 55.996 54.840 0.003 0.000 0.749 78 L CB -0.291 41.783 42.059 0.024 0.000 0.893 78 L HN 0.274 nan 8.230 nan 0.000 0.432 79 L N -0.783 120.403 121.223 -0.061 0.000 2.319 79 L HA 0.441 4.781 4.340 -0.000 0.000 0.267 79 L C -2.278 174.511 176.870 -0.134 0.000 1.011 79 L CA -1.958 52.830 54.840 -0.087 0.000 0.818 79 L CB 2.184 44.181 42.059 -0.103 0.000 1.316 79 L HN -0.220 nan 8.230 nan 0.000 0.432 80 P HA 0.173 nan 4.420 nan 0.000 0.279 80 P C -0.149 177.080 177.300 -0.119 0.000 1.252 80 P CA -0.210 62.860 63.100 -0.049 0.000 0.811 80 P CB 1.046 32.750 31.700 0.007 0.000 1.035 81 F N -0.498 119.458 119.950 0.011 0.000 2.505 81 F HA 0.161 4.688 4.527 -0.000 0.000 0.289 81 F C 1.475 177.281 175.800 0.010 0.000 1.101 81 F CA 0.979 58.985 58.000 0.010 0.000 1.446 81 F CB 0.517 39.520 39.000 0.006 0.000 1.123 81 F HN 0.286 nan 8.300 nan 0.000 0.564 82 T N -0.376 114.294 114.554 0.193 0.000 3.087 82 T HA 0.286 4.636 4.350 -0.000 0.000 0.351 82 T C -1.547 173.197 174.700 0.074 0.000 1.520 82 T CA -0.741 61.424 62.100 0.109 0.000 1.111 82 T CB 1.223 70.150 68.868 0.097 0.000 1.353 82 T HN -0.190 nan 8.240 nan 0.000 0.481 83 E N 2.083 122.312 120.200 0.048 0.000 2.320 83 E HA 0.464 4.814 4.350 -0.000 0.000 0.264 83 E C -0.722 175.894 176.600 0.026 0.000 0.923 83 E CA -0.919 55.501 56.400 0.034 0.000 0.796 83 E CB 1.889 31.603 29.700 0.024 0.000 1.262 83 E HN 0.576 nan 8.360 nan 0.000 0.428 84 K N 1.045 121.457 120.400 0.020 0.000 2.276 84 K HA 0.244 4.564 4.320 -0.000 0.000 0.283 84 K C 0.126 176.733 176.600 0.011 0.000 1.044 84 K CA -0.674 55.622 56.287 0.015 0.000 0.944 84 K CB 0.665 33.173 32.500 0.013 0.000 1.012 84 K HN 0.199 nan 8.250 nan 0.000 0.472 85 L N 3.989 125.218 121.223 0.010 0.000 2.462 85 L HA 0.036 4.376 4.340 -0.000 0.000 0.272 85 L C -0.583 176.290 176.870 0.005 0.000 1.166 85 L CA 0.179 55.024 54.840 0.007 0.000 0.880 85 L CB 0.590 42.653 42.059 0.007 0.000 1.142 85 L HN 0.347 nan 8.230 nan 0.000 0.473 86 V N 5.901 125.817 119.914 0.003 0.000 3.096 86 V HA 0.658 4.778 4.120 -0.000 0.000 0.319 86 V C 0.719 176.814 176.094 0.001 0.000 1.082 86 V CA -0.506 61.795 62.300 0.002 0.000 1.022 86 V CB 1.351 33.174 31.823 0.001 0.000 1.103 86 V HN 1.039 nan 8.190 nan 0.000 0.455 87 R N 0.519 121.019 120.500 0.000 0.000 4.065 87 R HA -0.191 4.149 4.340 -0.000 0.000 0.330 87 R C -0.168 176.132 176.300 0.001 0.000 0.241 87 R CA 1.255 57.355 56.100 -0.000 0.000 1.092 87 R CB -0.811 29.488 30.300 -0.001 0.000 1.080 87 R HN 0.900 nan 8.270 nan 0.000 0.522 88 K N 0.000 120.400 120.400 0.000 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.001 0.000 0.838 88 K CB 0.000 32.501 32.500 0.002 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543