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 3pys_1_R DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.601 176.600 0.002 0.000 0.000 19 K CA 0.000 56.289 56.287 0.004 0.000 0.000 19 K CB 0.000 32.502 32.500 0.003 0.000 0.000 20 A N 1.895 124.718 122.820 0.004 0.000 1.476 20 A HA 0.294 4.614 4.320 0.000 0.000 0.244 20 A C -1.523 176.065 177.584 0.006 0.000 1.127 20 A CA -0.830 51.207 52.037 0.001 0.000 0.900 20 A CB 0.159 19.154 19.000 -0.009 0.000 0.969 20 A HN -0.002 nan 8.150 nan 0.000 0.390 21 K N 1.527 121.937 120.400 0.017 0.000 2.401 21 K HA 0.227 4.547 4.320 0.000 0.000 0.278 21 K C 1.256 177.874 176.600 0.030 0.000 1.018 21 K CA -0.172 56.135 56.287 0.033 0.000 0.981 21 K CB 1.363 33.888 32.500 0.043 0.000 0.933 21 K HN 0.515 nan 8.250 nan 0.000 0.477 22 V N 2.798 122.736 119.914 0.040 0.000 3.444 22 V HA -0.171 3.949 4.120 0.000 0.000 0.271 22 V C 2.126 178.277 176.094 0.095 0.000 1.188 22 V CA 1.233 63.529 62.300 -0.005 0.000 1.168 22 V CB -0.686 31.078 31.823 -0.097 0.000 0.810 22 V HN 0.686 nan 8.190 nan 0.000 0.500 23 K N 2.436 122.919 120.400 0.137 0.000 1.975 23 K HA 0.017 4.337 4.320 0.000 0.000 0.210 23 K C 1.836 178.503 176.600 0.112 0.000 1.041 23 K CA 1.773 58.156 56.287 0.160 0.000 0.942 23 K CB -0.712 31.854 32.500 0.111 0.000 0.729 23 K HN 0.313 nan 8.250 nan 0.000 0.439 24 A N 0.085 122.944 122.820 0.065 0.000 2.250 24 A HA 0.015 4.335 4.320 0.000 0.000 0.208 24 A C 1.257 178.863 177.584 0.037 0.000 1.254 24 A CA 1.161 53.224 52.037 0.043 0.000 0.858 24 A CB -0.772 18.245 19.000 0.027 0.000 0.820 24 A HN 0.477 nan 8.150 nan 0.000 0.484 25 T N -0.507 114.073 114.554 0.043 0.000 3.037 25 T HA 0.376 4.726 4.350 0.000 0.000 0.252 25 T C 0.348 175.066 174.700 0.029 0.000 1.073 25 T CA 0.533 62.639 62.100 0.010 0.000 1.091 25 T CB -0.106 68.737 68.868 -0.041 0.000 0.935 25 T HN 0.317 nan 8.240 nan 0.000 0.488 26 L N -0.217 121.067 121.223 0.103 0.000 2.424 26 L HA 0.623 4.963 4.340 0.000 0.000 0.258 26 L C 0.965 177.954 176.870 0.197 0.000 0.995 26 L CA -1.336 53.600 54.840 0.161 0.000 0.821 26 L CB 1.784 43.973 42.059 0.216 0.000 1.383 26 L HN 0.140 nan 8.230 nan 0.000 0.410 27 G N 0.094 108.996 108.800 0.171 0.000 2.467 27 G HA2 0.034 3.994 3.960 0.000 0.000 0.243 27 G HA3 0.034 3.994 3.960 0.000 0.000 0.243 27 G C -0.308 174.632 174.900 0.067 0.000 1.521 27 G CA -0.169 44.994 45.100 0.105 0.000 1.055 27 G HN 0.665 nan 8.290 nan 0.000 0.553 28 E N -0.633 119.569 120.200 0.002 0.000 2.301 28 E HA 0.502 4.852 4.350 0.000 0.000 0.275 28 E C -0.876 175.722 176.600 -0.003 0.000 1.030 28 E CA -0.540 55.779 56.400 -0.134 0.000 0.852 28 E CB 0.598 30.244 29.700 -0.089 0.000 1.060 28 E HN 0.317 nan 8.360 nan 0.000 0.401 29 F N 0.749 120.715 119.950 0.027 0.000 2.741 29 F HA 0.357 4.884 4.527 0.000 0.000 0.313 29 F C -1.309 174.501 175.800 0.017 0.000 1.153 29 F CA -1.532 56.483 58.000 0.025 0.000 0.931 29 F CB 0.771 39.799 39.000 0.047 0.000 1.335 29 F HN 0.185 nan 8.300 nan 0.000 0.460 30 D N 2.017 122.626 120.400 0.348 0.000 2.443 30 D HA 0.272 4.912 4.640 0.000 0.000 0.221 30 D C 0.834 177.297 176.300 0.272 0.000 1.097 30 D CA -0.488 53.640 54.000 0.213 0.000 0.865 30 D CB 0.979 41.838 40.800 0.098 0.000 1.034 30 D HN 0.809 nan 8.370 nan 0.000 0.511 31 L N 1.901 123.311 121.223 0.312 0.000 2.465 31 L HA 0.233 4.573 4.340 0.000 0.000 0.224 31 L C 1.773 178.691 176.870 0.080 0.000 1.145 31 L CA 0.360 55.327 54.840 0.212 0.000 0.834 31 L CB 0.062 42.256 42.059 0.225 0.000 0.944 31 L HN 0.175 nan 8.230 nan 0.000 0.451 32 R N 0.578 121.127 120.500 0.082 0.000 2.275 32 R HA -0.020 4.320 4.340 0.000 0.000 0.199 32 R C 0.165 176.518 176.300 0.090 0.000 0.989 32 R CA 0.151 56.294 56.100 0.073 0.000 1.016 32 R CB -0.006 30.331 30.300 0.063 0.000 0.918 32 R HN 0.455 nan 8.270 nan 0.000 0.473 33 D N -0.219 120.207 120.400 0.044 0.000 2.389 33 D HA -0.123 4.517 4.640 0.000 0.000 0.247 33 D C -0.493 175.804 176.300 -0.005 0.000 1.128 33 D CA -0.075 53.895 54.000 -0.050 0.000 0.884 33 D CB 0.566 41.319 40.800 -0.079 0.000 1.194 33 D HN 0.219 nan 8.370 nan 0.000 0.441 34 Y N 1.478 121.773 120.300 -0.009 0.000 2.781 34 Y HA 0.527 5.077 4.550 -0.000 0.000 0.326 34 Y C 0.633 176.521 175.900 -0.020 0.000 1.019 34 Y CA -0.621 57.467 58.100 -0.020 0.000 1.372 34 Y CB 0.213 38.663 38.460 -0.018 0.000 1.260 34 Y HN 0.342 nan 8.280 nan 0.000 0.546 35 R N -0.208 120.230 120.500 -0.103 0.000 2.729 35 R HA 0.025 4.365 4.340 0.000 0.000 0.215 35 R C -0.085 176.178 176.300 -0.061 0.000 0.970 35 R CA 0.184 56.231 56.100 -0.088 0.000 1.196 35 R CB 0.064 30.247 30.300 -0.196 0.000 1.670 35 R HN 0.357 nan 8.270 nan 0.000 0.575 36 N N 3.119 121.778 118.700 -0.068 0.000 2.950 36 N HA -0.056 4.684 4.740 0.000 0.000 0.313 36 N C 1.310 176.794 175.510 -0.044 0.000 1.213 36 N CA 0.264 53.282 53.050 -0.054 0.000 1.184 36 N CB -0.092 38.361 38.487 -0.057 0.000 1.454 36 N HN 0.063 nan 8.380 nan 0.000 0.532 37 V N -1.870 118.024 119.914 -0.033 0.000 2.313 37 V HA -0.356 3.764 4.120 0.000 0.000 0.253 37 V C 2.112 178.184 176.094 -0.037 0.000 1.070 37 V CA 2.175 64.458 62.300 -0.028 0.000 1.057 37 V CB -0.772 31.036 31.823 -0.025 0.000 0.653 37 V HN 0.439 nan 8.190 nan 0.000 0.450 38 E N 0.698 120.871 120.200 -0.045 0.000 2.072 38 E HA -0.106 4.244 4.350 0.000 0.000 0.191 38 E C 2.005 178.554 176.600 -0.085 0.000 0.985 38 E CA 1.866 58.231 56.400 -0.058 0.000 0.801 38 E CB -0.569 29.101 29.700 -0.050 0.000 0.750 38 E HN 0.526 nan 8.360 nan 0.000 0.452 39 V N 0.777 120.634 119.914 -0.094 0.000 2.255 39 V HA -0.276 3.844 4.120 0.000 0.000 0.247 39 V C 2.509 178.556 176.094 -0.079 0.000 1.051 39 V CA 1.910 64.117 62.300 -0.154 0.000 1.018 39 V CB -0.601 31.096 31.823 -0.211 0.000 0.641 39 V HN 0.285 nan 8.190 nan 0.000 0.445 40 L N -0.117 121.120 121.223 0.024 0.000 2.027 40 L HA -0.192 4.148 4.340 0.000 0.000 0.206 40 L C 2.592 179.565 176.870 0.171 0.000 1.074 40 L CA 1.983 56.942 54.840 0.198 0.000 0.745 40 L CB -0.775 41.328 42.059 0.073 0.000 0.898 40 L HN 0.327 nan 8.230 nan 0.000 0.433 41 K N 0.965 121.376 120.400 0.017 0.000 2.304 41 K HA -0.257 4.063 4.320 0.000 0.000 0.204 41 K C 1.914 178.458 176.600 -0.093 0.000 1.044 41 K CA 1.427 57.698 56.287 -0.026 0.000 0.932 41 K CB -0.103 32.367 32.500 -0.050 0.000 0.735 41 K HN 0.085 nan 8.250 nan 0.000 0.468 42 R N -0.614 119.745 120.500 -0.235 0.000 2.340 42 R HA -0.001 4.339 4.340 0.000 0.000 0.215 42 R C -0.095 175.746 176.300 -0.764 0.000 1.017 42 R CA 0.400 56.200 56.100 -0.499 0.000 1.111 42 R CB 0.033 29.942 30.300 -0.652 0.000 1.049 42 R HN 0.201 nan 8.270 nan 0.000 0.490 43 F N -1.927 117.990 119.950 -0.055 0.000 2.899 43 F HA 0.217 4.744 4.527 0.000 0.000 0.337 43 F C -0.300 175.484 175.800 -0.028 0.000 1.129 43 F CA -0.474 57.504 58.000 -0.036 0.000 1.128 43 F CB 1.004 39.980 39.000 -0.041 0.000 1.154 43 F HN -0.097 nan 8.300 nan 0.000 0.531 44 L N 0.771 122.047 121.223 0.088 0.000 3.083 44 L HA 0.350 4.690 4.340 0.000 0.000 0.286 44 L C 0.754 177.636 176.870 0.020 0.000 1.307 44 L CA -0.670 54.203 54.840 0.055 0.000 0.897 44 L CB -0.391 41.689 42.059 0.035 0.000 1.306 44 L HN 0.204 nan 8.230 nan 0.000 0.569 45 S N -0.618 115.091 115.700 0.015 0.000 3.085 45 S HA -0.272 4.198 4.470 0.000 0.000 0.635 45 S C 0.723 175.321 174.600 -0.003 0.000 2.922 45 S CA 0.925 59.128 58.200 0.006 0.000 3.129 45 S CB -0.197 63.013 63.200 0.017 0.000 0.332 45 S HN 0.473 nan 8.310 nan 0.000 1.789 46 E N 1.176 121.376 120.200 -0.001 0.000 2.423 46 E HA 0.206 4.556 4.350 0.000 0.000 0.198 46 E C 1.347 177.950 176.600 0.004 0.000 1.038 46 E CA 0.715 57.114 56.400 -0.002 0.000 1.011 46 E CB 0.325 30.023 29.700 -0.004 0.000 1.118 46 E HN 0.776 nan 8.360 nan 0.000 0.451 47 T N -5.377 109.183 114.554 0.010 0.000 3.048 47 T HA 0.291 4.641 4.350 0.000 0.000 0.254 47 T C 1.379 176.093 174.700 0.023 0.000 0.942 47 T CA 0.772 62.882 62.100 0.017 0.000 0.931 47 T CB 0.919 69.799 68.868 0.020 0.000 1.220 47 T HN 0.129 nan 8.240 nan 0.000 0.503 48 G N 1.540 110.353 108.800 0.021 0.000 2.367 48 G HA2 -0.085 3.875 3.960 0.000 0.000 0.181 48 G HA3 -0.085 3.875 3.960 0.000 0.000 0.181 48 G C -0.125 174.793 174.900 0.030 0.000 1.000 48 G CA -0.384 44.730 45.100 0.023 0.000 0.693 48 G HN 0.535 nan 8.290 nan 0.000 0.480 49 K N 1.487 121.907 120.400 0.035 0.000 2.447 49 K HA 0.194 4.514 4.320 0.000 0.000 0.281 49 K C 0.685 177.310 176.600 0.042 0.000 1.031 49 K CA -0.303 56.008 56.287 0.040 0.000 1.019 49 K CB 0.918 33.439 32.500 0.036 0.000 0.918 49 K HN 0.161 nan 8.250 nan 0.000 0.476 50 I N 5.130 125.726 120.570 0.043 0.000 2.691 50 I HA -0.088 4.082 4.170 0.000 0.000 0.288 50 I C 1.033 177.185 176.117 0.058 0.000 1.143 50 I CA 0.044 61.373 61.300 0.048 0.000 1.364 50 I CB -1.358 36.660 38.000 0.030 0.000 1.435 50 I HN 0.360 nan 8.210 nan 0.000 0.551 51 L N 8.460 129.734 121.223 0.084 0.000 2.554 51 L HA -0.023 4.317 4.340 0.000 0.000 0.293 51 L C -1.504 175.410 176.870 0.074 0.000 1.252 51 L CA -0.923 53.966 54.840 0.082 0.000 0.862 51 L CB -0.399 41.723 42.059 0.105 0.000 1.113 51 L HN 0.385 nan 8.230 nan 0.000 0.510 52 P HA 0.047 nan 4.420 nan 0.000 0.280 52 P C 0.229 177.562 177.300 0.055 0.000 1.278 52 P CA -0.343 62.785 63.100 0.046 0.000 0.787 52 P CB 0.470 32.193 31.700 0.038 0.000 1.163 53 R N -0.209 120.316 120.500 0.042 0.000 2.075 53 R HA -0.009 4.331 4.340 0.000 0.000 0.226 53 R C 1.694 178.023 176.300 0.048 0.000 1.114 53 R CA 1.001 57.127 56.100 0.044 0.000 0.972 53 R CB -0.248 30.071 30.300 0.030 0.000 0.869 53 R HN 0.157 nan 8.270 nan 0.000 0.437 54 R N 0.228 120.751 120.500 0.038 0.000 2.425 54 R HA -0.005 4.335 4.340 0.000 0.000 0.206 54 R C 0.882 177.205 176.300 0.039 0.000 1.117 54 R CA 0.706 56.826 56.100 0.034 0.000 1.098 54 R CB -0.012 30.304 30.300 0.026 0.000 0.843 54 R HN 0.107 nan 8.270 nan 0.000 0.480 55 R N -1.825 118.707 120.500 0.054 0.000 2.526 55 R HA 0.104 4.444 4.340 0.000 0.000 0.346 55 R C 0.436 176.787 176.300 0.085 0.000 0.926 55 R CA 0.954 57.088 56.100 0.057 0.000 1.147 55 R CB 0.993 31.323 30.300 0.050 0.000 1.629 55 R HN 0.352 nan 8.270 nan 0.000 0.516 56 T N -4.726 109.897 114.554 0.114 0.000 3.087 56 T HA 0.162 4.512 4.350 0.000 0.000 0.283 56 T C 1.339 176.123 174.700 0.139 0.000 0.956 56 T CA 0.662 62.869 62.100 0.178 0.000 0.894 56 T CB 0.996 70.043 68.868 0.298 0.000 1.160 56 T HN 0.187 nan 8.240 nan 0.000 0.532 57 G N 1.910 110.763 108.800 0.090 0.000 2.262 57 G HA2 -0.317 3.643 3.960 0.000 0.000 0.269 57 G HA3 -0.317 3.643 3.960 0.000 0.000 0.269 57 G C 0.177 175.114 174.900 0.062 0.000 0.984 57 G CA 0.935 46.075 45.100 0.066 0.000 0.649 57 G HN 0.642 nan 8.290 nan 0.000 0.548 58 L N 0.738 122.007 121.223 0.078 0.000 2.489 58 L HA 0.374 4.714 4.340 0.000 0.000 0.285 58 L C 1.531 178.420 176.870 0.031 0.000 1.259 58 L CA 1.121 55.995 54.840 0.057 0.000 0.828 58 L CB 0.153 42.242 42.059 0.050 0.000 1.094 58 L HN 0.270 nan 8.230 nan 0.000 0.524 59 S N 0.048 115.760 115.700 0.019 0.000 2.617 59 S HA 0.387 4.857 4.470 0.000 0.000 0.255 59 S C 1.204 175.808 174.600 0.007 0.000 1.318 59 S CA 0.012 58.219 58.200 0.011 0.000 0.978 59 S CB 0.810 64.013 63.200 0.004 0.000 0.961 59 S HN 0.678 nan 8.310 nan 0.000 0.582 60 A N 1.971 124.794 122.820 0.005 0.000 1.829 60 A HA -0.108 4.212 4.320 0.000 0.000 0.216 60 A C 2.086 179.669 177.584 -0.002 0.000 1.207 60 A CA 2.095 54.134 52.037 0.002 0.000 0.622 60 A CB -1.281 17.720 19.000 0.002 0.000 0.846 60 A HN 0.951 nan 8.150 nan 0.000 0.447 61 K N -0.323 120.076 120.400 -0.002 0.000 2.107 61 K HA -0.275 4.045 4.320 0.000 0.000 0.211 61 K C 1.976 178.572 176.600 -0.007 0.000 1.049 61 K CA 2.159 58.443 56.287 -0.004 0.000 0.927 61 K CB -0.211 32.286 32.500 -0.004 0.000 0.714 61 K HN 0.703 nan 8.250 nan 0.000 0.452 62 E N -0.085 120.111 120.200 -0.006 0.000 2.006 62 E HA -0.249 4.101 4.350 0.000 0.000 0.192 62 E C 2.145 178.730 176.600 -0.025 0.000 0.993 62 E CA 1.231 57.625 56.400 -0.010 0.000 0.808 62 E CB -0.148 29.552 29.700 -0.001 0.000 0.764 62 E HN 0.277 nan 8.360 nan 0.000 0.449 63 Q N 1.334 121.120 119.800 -0.023 0.000 2.224 63 Q HA -0.255 4.085 4.340 0.000 0.000 0.213 63 Q C 1.930 177.903 176.000 -0.046 0.000 0.998 63 Q CA 1.875 57.655 55.803 -0.039 0.000 0.895 63 Q CB 0.011 28.740 28.738 -0.014 0.000 0.926 63 Q HN 0.128 nan 8.270 nan 0.000 0.417 64 R N 0.011 120.495 120.500 -0.027 0.000 2.107 64 R HA -0.105 4.235 4.340 0.000 0.000 0.223 64 R C 2.371 178.654 176.300 -0.027 0.000 1.138 64 R CA 1.751 57.837 56.100 -0.022 0.000 0.900 64 R CB -1.058 29.235 30.300 -0.012 0.000 0.814 64 R HN 0.419 nan 8.270 nan 0.000 0.437 65 I N 1.557 122.116 120.570 -0.019 0.000 2.367 65 I HA -0.276 3.894 4.170 0.000 0.000 0.256 65 I C 2.477 178.578 176.117 -0.027 0.000 1.132 65 I CA 1.228 62.521 61.300 -0.012 0.000 1.397 65 I CB -1.124 36.876 38.000 0.000 0.000 1.074 65 I HN 0.170 nan 8.210 nan 0.000 0.435 66 L N 2.254 123.440 121.223 -0.061 0.000 1.948 66 L HA -0.083 4.257 4.340 0.000 0.000 0.212 66 L C 2.807 179.613 176.870 -0.108 0.000 1.074 66 L CA 2.545 57.309 54.840 -0.126 0.000 0.753 66 L CB -1.066 40.862 42.059 -0.219 0.000 0.888 66 L HN 0.182 nan 8.230 nan 0.000 0.432 67 A N -0.535 122.232 122.820 -0.089 0.000 1.917 67 A HA -0.309 4.011 4.320 0.000 0.000 0.219 67 A C 2.358 179.922 177.584 -0.034 0.000 1.182 67 A CA 2.235 54.238 52.037 -0.057 0.000 0.633 67 A CB -0.799 18.181 19.000 -0.034 0.000 0.819 67 A HN 0.539 nan 8.150 nan 0.000 0.448 68 K N -0.024 120.360 120.400 -0.027 0.000 2.074 68 K HA -0.164 4.156 4.320 0.000 0.000 0.209 68 K C 2.096 178.686 176.600 -0.017 0.000 1.048 68 K CA 2.551 58.828 56.287 -0.017 0.000 0.926 68 K CB -0.648 31.845 32.500 -0.012 0.000 0.713 68 K HN 0.659 nan 8.250 nan 0.000 0.444 69 T N -1.537 113.012 114.554 -0.007 0.000 2.894 69 T HA 0.009 4.359 4.350 0.000 0.000 0.258 69 T C 1.993 176.698 174.700 0.008 0.000 1.043 69 T CA 1.084 63.199 62.100 0.025 0.000 1.141 69 T CB -0.495 68.418 68.868 0.075 0.000 0.873 69 T HN 0.196 nan 8.240 nan 0.000 0.449 70 I N 1.419 121.975 120.570 -0.024 0.000 2.248 70 I HA -0.210 3.960 4.170 0.000 0.000 0.248 70 I C 2.757 178.843 176.117 -0.051 0.000 1.107 70 I CA 1.548 62.825 61.300 -0.038 0.000 1.373 70 I CB -0.486 37.482 38.000 -0.052 0.000 1.055 70 I HN 0.253 nan 8.210 nan 0.000 0.418 71 K N 0.828 121.209 120.400 -0.030 0.000 2.002 71 K HA -0.155 4.165 4.320 0.000 0.000 0.209 71 K C 2.300 178.887 176.600 -0.020 0.000 1.048 71 K CA 1.327 57.609 56.287 -0.008 0.000 0.930 71 K CB -0.223 32.291 32.500 0.023 0.000 0.714 71 K HN 0.137 nan 8.250 nan 0.000 0.438 72 R N 0.522 120.996 120.500 -0.042 0.000 2.133 72 R HA -0.256 4.084 4.340 0.000 0.000 0.245 72 R C 2.354 178.614 176.300 -0.067 0.000 1.137 72 R CA 1.837 57.879 56.100 -0.097 0.000 0.947 72 R CB -0.578 29.604 30.300 -0.197 0.000 0.865 72 R HN 0.289 nan 8.270 nan 0.000 0.437 73 A N 1.281 124.087 122.820 -0.023 0.000 1.869 73 A HA -0.277 4.043 4.320 0.000 0.000 0.218 73 A C 2.070 179.612 177.584 -0.071 0.000 1.203 73 A CA 2.138 54.174 52.037 -0.001 0.000 0.638 73 A CB -0.665 18.330 19.000 -0.008 0.000 0.831 73 A HN 0.391 nan 8.150 nan 0.000 0.450 74 R N -0.350 120.037 120.500 -0.187 0.000 2.127 74 R HA -0.068 4.272 4.340 0.000 0.000 0.238 74 R C 1.926 178.155 176.300 -0.119 0.000 1.134 74 R CA 1.524 57.370 56.100 -0.424 0.000 0.975 74 R CB -0.649 29.007 30.300 -1.072 0.000 0.865 74 R HN 0.589 nan 8.270 nan 0.000 0.447 75 I N 0.723 121.318 120.570 0.042 0.000 2.394 75 I HA -0.228 3.942 4.170 0.000 0.000 0.251 75 I C 1.843 178.004 176.117 0.073 0.000 1.136 75 I CA 0.902 62.278 61.300 0.127 0.000 1.425 75 I CB -0.172 37.870 38.000 0.070 0.000 1.079 75 I HN 0.144 nan 8.210 nan 0.000 0.425 76 L N -0.008 121.234 121.223 0.032 0.000 2.240 76 L HA 0.044 4.384 4.340 0.000 0.000 0.211 76 L C 1.806 178.698 176.870 0.038 0.000 1.106 76 L CA 1.790 56.653 54.840 0.039 0.000 0.793 76 L CB -1.436 40.656 42.059 0.055 0.000 0.927 76 L HN 0.509 nan 8.230 nan 0.000 0.446 77 G N -1.745 107.066 108.800 0.019 0.000 2.205 77 G HA2 -0.207 3.753 3.960 0.000 0.000 0.180 77 G HA3 -0.207 3.753 3.960 0.000 0.000 0.180 77 G C 1.095 175.985 174.900 -0.018 0.000 1.004 77 G CA 0.278 45.387 45.100 0.016 0.000 0.670 77 G HN 0.248 nan 8.290 nan 0.000 0.496 78 L N -0.003 121.206 121.223 -0.024 0.000 2.005 78 L HA 0.267 4.607 4.340 0.000 0.000 0.207 78 L C 1.781 178.615 176.870 -0.059 0.000 1.072 78 L CA 0.968 55.793 54.840 -0.026 0.000 0.744 78 L CB -0.525 41.532 42.059 -0.004 0.000 0.895 78 L HN 0.170 nan 8.230 nan 0.000 0.433 79 L N -0.130 121.030 121.223 -0.106 0.000 2.421 79 L HA 0.291 4.631 4.340 0.000 0.000 0.263 79 L C -1.993 174.728 176.870 -0.249 0.000 1.122 79 L CA -1.939 52.810 54.840 -0.151 0.000 0.804 79 L CB 0.639 42.601 42.059 -0.161 0.000 1.150 79 L HN -0.104 nan 8.230 nan 0.000 0.457 80 P HA 0.272 nan 4.420 nan 0.000 0.312 80 P C -0.200 176.857 177.300 -0.404 0.000 1.308 80 P CA -0.091 62.895 63.100 -0.191 0.000 0.743 80 P CB 0.783 32.449 31.700 -0.057 0.000 1.364 81 F N -2.317 117.638 119.950 0.009 0.000 2.640 81 F HA 0.238 4.764 4.527 -0.000 0.000 0.285 81 F C 0.489 176.294 175.800 0.008 0.000 1.031 81 F CA 0.591 58.596 58.000 0.008 0.000 1.240 81 F CB 0.649 39.652 39.000 0.005 0.000 1.011 81 F HN 0.102 nan 8.300 nan 0.000 0.656 82 T N -0.022 114.648 114.554 0.194 0.000 2.885 82 T HA 0.368 4.718 4.350 0.000 0.000 0.322 82 T C -1.377 173.367 174.700 0.072 0.000 1.387 82 T CA -1.000 61.163 62.100 0.105 0.000 1.041 82 T CB 2.740 71.663 68.868 0.093 0.000 1.287 82 T HN 0.163 nan 8.240 nan 0.000 0.491 83 E N 0.626 120.853 120.200 0.045 0.000 2.392 83 E HA 0.580 4.930 4.350 0.000 0.000 0.269 83 E C -0.930 175.685 176.600 0.026 0.000 0.924 83 E CA -1.346 55.074 56.400 0.032 0.000 0.784 83 E CB 1.482 31.194 29.700 0.020 0.000 1.292 83 E HN 0.378 nan 8.360 nan 0.000 0.447 84 K N 1.456 121.868 120.400 0.021 0.000 2.414 84 K HA 0.119 4.439 4.320 0.000 0.000 0.272 84 K C -0.004 176.604 176.600 0.013 0.000 0.993 84 K CA -0.681 55.616 56.287 0.017 0.000 0.964 84 K CB 0.506 33.014 32.500 0.013 0.000 0.925 84 K HN 0.439 nan 8.250 nan 0.000 0.487 85 L N 3.440 124.671 121.223 0.012 0.000 2.410 85 L HA -0.014 4.326 4.340 0.000 0.000 0.273 85 L C 0.126 177.001 176.870 0.007 0.000 1.144 85 L CA -0.083 54.763 54.840 0.010 0.000 0.863 85 L CB 0.736 42.801 42.059 0.010 0.000 1.140 85 L HN 0.554 nan 8.230 nan 0.000 0.463 86 V N 3.567 123.484 119.914 0.005 0.000 3.653 86 V HA 0.470 4.590 4.120 0.000 0.000 0.282 86 V C 0.874 176.969 176.094 0.003 0.000 0.993 86 V CA -1.059 61.243 62.300 0.004 0.000 0.986 86 V CB 0.176 32.000 31.823 0.002 0.000 1.249 86 V HN 0.951 nan 8.190 nan 0.000 0.423 87 R N 1.608 122.109 120.500 0.002 0.000 2.478 87 R HA -0.114 4.226 4.340 0.000 0.000 0.277 87 R C 0.090 176.391 176.300 0.002 0.000 0.913 87 R CA 0.982 57.083 56.100 0.002 0.000 1.125 87 R CB -0.246 30.054 30.300 0.001 0.000 0.863 87 R HN 1.074 nan 8.270 nan 0.000 0.426 88 K N 0.000 120.401 120.400 0.002 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 0.002 0.000 0.838 88 K CB 0.000 32.502 32.500 0.003 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543