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 3a01_1_F DATA FIRST_RESID 86 DATA SEQUENCE RRYRTTFTSF QLEELEKAFS RTHYPDVFTR EELAMKIGLT EARIQVWFQN DATA SEQUENCE RRAKWRKQEK V 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 86 R HA 0.000 nan 4.340 nan 0.000 0.208 86 R C 0.000 176.329 176.300 0.049 0.000 0.893 86 R CA 0.000 56.115 56.100 0.026 0.000 0.921 86 R CB 0.000 30.316 30.300 0.027 0.000 0.687 87 R N 1.388 121.911 120.500 0.038 0.000 2.442 87 R HA 0.179 4.520 4.340 0.001 0.000 0.291 87 R C -1.002 175.346 176.300 0.079 0.000 1.069 87 R CA -0.299 55.839 56.100 0.062 0.000 1.022 87 R CB 0.355 30.679 30.300 0.040 0.000 0.976 87 R HN 0.108 nan 8.270 nan 0.000 0.443 88 Y N 3.776 124.069 120.300 -0.013 0.000 2.411 88 Y HA 0.117 4.668 4.550 0.001 0.000 0.333 88 Y C -0.001 175.882 175.900 -0.027 0.000 1.186 88 Y CA 0.580 58.668 58.100 -0.020 0.000 1.381 88 Y CB 0.545 38.994 38.460 -0.018 0.000 1.273 88 Y HN 0.541 nan 8.280 nan 0.000 0.546 89 R N 2.779 122.958 120.500 -0.535 0.000 2.651 89 R HA 0.420 4.761 4.340 0.001 0.000 0.278 89 R C -1.401 174.546 176.300 -0.587 0.000 1.010 89 R CA -0.587 55.296 56.100 -0.363 0.000 0.896 89 R CB 1.598 31.755 30.300 -0.238 0.000 1.211 89 R HN 0.744 nan 8.270 nan 0.000 0.456 90 T N 1.877 116.223 114.554 -0.346 0.000 2.907 90 T HA 0.346 4.696 4.350 0.001 0.000 0.284 90 T C -0.380 174.002 174.700 -0.529 0.000 1.004 90 T CA -0.477 61.381 62.100 -0.404 0.000 1.063 90 T CB 1.433 70.093 68.868 -0.346 0.000 0.992 90 T HN 0.625 nan 8.240 nan 0.000 0.483 91 T N 0.550 114.829 114.554 -0.459 0.000 2.864 91 T HA 0.589 4.940 4.350 0.001 0.000 0.299 91 T C -0.498 174.035 174.700 -0.277 0.000 1.011 91 T CA -0.826 61.058 62.100 -0.360 0.000 0.975 91 T CB -0.170 68.599 68.868 -0.164 0.000 0.962 91 T HN 0.315 nan 8.240 nan 0.000 0.448 92 F N 2.498 122.461 119.950 0.023 0.000 2.443 92 F HA 0.386 4.914 4.527 0.002 0.000 0.353 92 F C 1.765 177.575 175.800 0.017 0.000 1.101 92 F CA -0.870 57.136 58.000 0.011 0.000 1.226 92 F CB 0.371 39.353 39.000 -0.029 0.000 1.140 92 F HN 0.680 nan 8.300 nan 0.000 0.557 93 T N -0.796 113.880 114.554 0.203 0.000 2.940 93 T HA 0.017 4.368 4.350 0.001 0.000 0.309 93 T C 1.233 176.026 174.700 0.156 0.000 1.056 93 T CA -0.448 61.748 62.100 0.161 0.000 1.137 93 T CB 0.858 69.829 68.868 0.173 0.000 0.976 93 T HN 0.646 nan 8.240 nan 0.000 0.547 94 S N 1.657 117.435 115.700 0.130 0.000 2.413 94 S HA -0.154 4.317 4.470 0.001 0.000 0.237 94 S C 1.212 175.873 174.600 0.103 0.000 1.044 94 S CA 1.487 59.748 58.200 0.102 0.000 1.024 94 S CB -0.816 62.440 63.200 0.093 0.000 0.829 94 S HN 0.760 nan 8.310 nan 0.000 0.475 95 F N 3.081 123.036 119.950 0.009 0.000 2.031 95 F HA -0.212 4.315 4.527 0.001 0.000 0.295 95 F C 2.559 178.336 175.800 -0.039 0.000 1.133 95 F CA 1.995 59.990 58.000 -0.009 0.000 1.188 95 F CB -1.016 37.984 39.000 0.000 0.000 0.974 95 F HN 0.278 nan 8.300 nan 0.000 0.473 96 Q N 0.024 119.634 119.800 -0.316 0.000 2.084 96 Q HA -0.198 4.143 4.340 0.001 0.000 0.202 96 Q C 2.139 177.866 176.000 -0.455 0.000 0.978 96 Q CA 1.623 57.147 55.803 -0.466 0.000 0.844 96 Q CB -1.053 27.593 28.738 -0.154 0.000 0.898 96 Q HN 0.454 nan 8.270 nan 0.000 0.426 97 L N 2.381 123.442 121.223 -0.270 0.000 1.963 97 L HA -0.266 4.075 4.340 0.001 0.000 0.220 97 L C 2.536 179.214 176.870 -0.320 0.000 1.076 97 L CA 2.637 57.301 54.840 -0.292 0.000 0.772 97 L CB -0.993 41.041 42.059 -0.042 0.000 0.892 97 L HN 0.578 nan 8.230 nan 0.000 0.435 98 E N -1.868 118.208 120.200 -0.206 0.000 2.208 98 E HA -0.192 4.159 4.350 0.001 0.000 0.193 98 E C 1.708 178.177 176.600 -0.218 0.000 0.988 98 E CA 0.875 57.185 56.400 -0.150 0.000 0.828 98 E CB -0.313 29.349 29.700 -0.063 0.000 0.763 98 E HN 0.555 nan 8.360 nan 0.000 0.478 99 E N 1.144 121.129 120.200 -0.359 0.000 2.051 99 E HA -0.132 4.219 4.350 0.001 0.000 0.192 99 E C 2.327 178.724 176.600 -0.339 0.000 0.991 99 E CA 0.849 57.028 56.400 -0.368 0.000 0.799 99 E CB -0.180 29.175 29.700 -0.575 0.000 0.748 99 E HN 0.365 nan 8.360 nan 0.000 0.449 100 L N 1.238 122.130 121.223 -0.551 0.000 2.079 100 L HA -0.209 4.132 4.340 0.001 0.000 0.210 100 L C 2.525 179.072 176.870 -0.538 0.000 1.081 100 L CA 1.127 55.481 54.840 -0.810 0.000 0.752 100 L CB -0.271 40.715 42.059 -1.789 0.000 0.896 100 L HN 0.032 nan 8.230 nan 0.000 0.433 101 E N 0.031 120.043 120.200 -0.313 0.000 2.110 101 E HA -0.253 4.097 4.350 0.001 0.000 0.193 101 E C 2.119 178.779 176.600 0.100 0.000 0.988 101 E CA 1.100 57.526 56.400 0.043 0.000 0.804 101 E CB -0.038 29.694 29.700 0.054 0.000 0.745 101 E HN 0.402 nan 8.360 nan 0.000 0.458 102 K N 0.344 120.745 120.400 0.002 0.000 2.057 102 K HA -0.071 4.250 4.320 0.001 0.000 0.206 102 K C 2.060 178.704 176.600 0.073 0.000 1.050 102 K CA 1.123 57.428 56.287 0.029 0.000 0.935 102 K CB -0.054 32.434 32.500 -0.019 0.000 0.715 102 K HN 0.037 nan 8.250 nan 0.000 0.439 103 A N 0.683 123.552 122.820 0.082 0.000 1.933 103 A HA -0.169 4.152 4.320 0.001 0.000 0.218 103 A C 1.966 179.755 177.584 0.341 0.000 1.175 103 A CA 1.272 53.419 52.037 0.183 0.000 0.628 103 A CB -0.779 18.359 19.000 0.230 0.000 0.814 103 A HN 0.504 nan 8.150 nan 0.000 0.444 104 F N 2.144 122.228 119.950 0.222 0.000 2.186 104 F HA -0.165 4.363 4.527 0.001 0.000 0.299 104 F C 2.616 178.527 175.800 0.184 0.000 1.090 104 F CA 1.634 59.804 58.000 0.283 0.000 1.307 104 F CB -0.400 38.707 39.000 0.178 0.000 1.019 104 F HN 0.291 nan 8.300 nan 0.000 0.489 105 S N 0.255 116.019 115.700 0.106 0.000 2.400 105 S HA -0.218 4.253 4.470 0.001 0.000 0.232 105 S C 1.955 176.489 174.600 -0.110 0.000 1.025 105 S CA 1.176 59.357 58.200 -0.031 0.000 0.993 105 S CB -0.470 62.760 63.200 0.050 0.000 0.808 105 S HN 0.303 nan 8.310 nan 0.000 0.478 106 R N 1.943 122.411 120.500 -0.054 0.000 2.064 106 R HA 0.103 4.444 4.340 0.001 0.000 0.228 106 R C 0.991 177.198 176.300 -0.155 0.000 1.144 106 R CA 1.603 57.658 56.100 -0.076 0.000 0.932 106 R CB -0.716 29.573 30.300 -0.019 0.000 0.833 106 R HN 0.664 nan 8.270 nan 0.000 0.429 107 T N -2.753 111.727 114.554 -0.122 0.000 2.912 107 T HA 0.308 4.659 4.350 0.001 0.000 0.299 107 T C -0.038 174.608 174.700 -0.089 0.000 1.052 107 T CA -0.885 61.113 62.100 -0.170 0.000 0.996 107 T CB 1.616 70.452 68.868 -0.054 0.000 1.070 107 T HN 0.072 nan 8.240 nan 0.000 0.465 108 H N 0.889 119.817 119.070 -0.238 0.000 2.436 108 H HA 0.148 4.705 4.556 0.001 0.000 0.294 108 H C -0.247 174.954 175.328 -0.210 0.000 1.048 108 H CA 0.719 56.620 56.048 -0.245 0.000 1.353 108 H CB 0.013 29.448 29.762 -0.545 0.000 1.414 108 H HN 0.650 nan 8.280 nan 0.000 0.536 109 Y N 2.023 122.388 120.300 0.107 0.000 2.726 109 Y HA 0.260 4.811 4.550 0.001 0.000 0.367 109 Y C -1.951 173.886 175.900 -0.105 0.000 1.038 109 Y CA -2.688 55.415 58.100 0.005 0.000 1.174 109 Y CB 0.418 38.875 38.460 -0.006 0.000 1.265 109 Y HN 0.064 nan 8.280 nan 0.000 0.622 110 P HA 0.026 nan 4.420 nan 0.000 0.269 110 P C -0.202 177.014 177.300 -0.140 0.000 1.209 110 P CA -0.120 62.864 63.100 -0.193 0.000 0.776 110 P CB 1.265 32.708 31.700 -0.428 0.000 0.876 111 D N 0.553 120.900 120.400 -0.088 0.000 2.411 111 D HA -0.003 4.638 4.640 0.001 0.000 0.251 111 D C 1.281 177.466 176.300 -0.192 0.000 1.201 111 D CA -0.680 53.255 54.000 -0.109 0.000 0.996 111 D CB -0.128 40.646 40.800 -0.045 0.000 1.101 111 D HN 0.089 nan 8.370 nan 0.000 0.504 112 V N -0.879 118.830 119.914 -0.341 0.000 2.287 112 V HA -0.264 3.857 4.120 0.001 0.000 0.248 112 V C 2.288 178.197 176.094 -0.308 0.000 1.053 112 V CA 1.560 63.623 62.300 -0.394 0.000 1.027 112 V CB -1.203 30.261 31.823 -0.597 0.000 0.646 112 V HN 0.456 nan 8.190 nan 0.000 0.447 113 F N 1.524 121.456 119.950 -0.029 0.000 2.216 113 F HA -0.130 4.398 4.527 0.001 0.000 0.300 113 F C 2.615 178.395 175.800 -0.032 0.000 1.085 113 F CA 1.604 59.590 58.000 -0.024 0.000 1.326 113 F CB -1.889 37.100 39.000 -0.019 0.000 1.027 113 F HN 0.110 nan 8.300 nan 0.000 0.497 114 T N 0.039 114.643 114.554 0.083 0.000 2.777 114 T HA -0.131 4.220 4.350 0.001 0.000 0.266 114 T C 2.057 176.740 174.700 -0.028 0.000 1.040 114 T CA 1.242 63.352 62.100 0.016 0.000 1.141 114 T CB -0.222 68.627 68.868 -0.031 0.000 0.868 114 T HN 0.246 nan 8.240 nan 0.000 0.444 115 R N 0.836 121.288 120.500 -0.080 0.000 2.073 115 R HA 0.010 4.350 4.340 0.001 0.000 0.229 115 R C 2.533 178.822 176.300 -0.018 0.000 1.120 115 R CA 1.098 57.150 56.100 -0.081 0.000 0.967 115 R CB -0.256 29.968 30.300 -0.125 0.000 0.862 115 R HN 0.406 nan 8.270 nan 0.000 0.436 116 E N 1.238 121.436 120.200 -0.004 0.000 2.055 116 E HA -0.280 4.071 4.350 0.001 0.000 0.209 116 E C 2.044 178.669 176.600 0.042 0.000 1.036 116 E CA 2.043 58.463 56.400 0.034 0.000 0.849 116 E CB -0.077 29.670 29.700 0.079 0.000 0.767 116 E HN 0.276 nan 8.360 nan 0.000 0.461 117 E N 0.670 120.901 120.200 0.052 0.000 2.097 117 E HA -0.252 4.099 4.350 0.001 0.000 0.196 117 E C 2.230 178.846 176.600 0.027 0.000 1.000 117 E CA 1.189 57.615 56.400 0.044 0.000 0.804 117 E CB -0.386 29.343 29.700 0.049 0.000 0.740 117 E HN 0.411 nan 8.360 nan 0.000 0.454 118 L N 0.390 121.621 121.223 0.013 0.000 1.994 118 L HA -0.157 4.184 4.340 0.001 0.000 0.208 118 L C 2.759 179.630 176.870 0.001 0.000 1.071 118 L CA 1.471 56.309 54.840 -0.003 0.000 0.745 118 L CB -0.559 41.493 42.059 -0.011 0.000 0.892 118 L HN 0.247 nan 8.230 nan 0.000 0.431 119 A N -0.713 122.115 122.820 0.014 0.000 1.908 119 A HA -0.281 4.039 4.320 0.001 0.000 0.218 119 A C 2.231 179.839 177.584 0.040 0.000 1.181 119 A CA 1.841 53.895 52.037 0.028 0.000 0.627 119 A CB -0.560 18.464 19.000 0.040 0.000 0.818 119 A HN 0.449 nan 8.150 nan 0.000 0.445 120 M N -1.068 118.555 119.600 0.040 0.000 2.296 120 M HA -0.076 4.405 4.480 0.001 0.000 0.265 120 M C 1.956 178.287 176.300 0.052 0.000 1.064 120 M CA 1.425 56.752 55.300 0.045 0.000 1.109 120 M CB -0.444 32.181 32.600 0.042 0.000 1.396 120 M HN 0.323 nan 8.290 nan 0.000 0.430 121 K N 0.908 121.338 120.400 0.050 0.000 2.098 121 K HA -0.001 4.320 4.320 0.001 0.000 0.203 121 K C 1.511 178.178 176.600 0.111 0.000 1.051 121 K CA 0.954 57.283 56.287 0.069 0.000 0.957 121 K CB -0.073 32.457 32.500 0.050 0.000 0.738 121 K HN 0.566 nan 8.250 nan 0.000 0.447 122 I N -2.565 118.051 120.570 0.077 0.000 3.914 122 I HA 0.339 4.510 4.170 0.001 0.000 0.333 122 I C 0.276 176.471 176.117 0.131 0.000 1.449 122 I CA -0.122 61.249 61.300 0.119 0.000 1.135 122 I CB 0.039 37.994 38.000 -0.076 0.000 1.073 122 I HN 0.050 nan 8.210 nan 0.000 0.401 123 G N 2.736 111.599 108.800 0.106 0.000 2.354 123 G HA2 -0.202 3.759 3.960 0.001 0.000 0.278 123 G HA3 -0.202 3.759 3.960 0.001 0.000 0.278 123 G C -0.678 174.279 174.900 0.094 0.000 0.953 123 G CA 0.376 45.532 45.100 0.093 0.000 1.346 123 G HN 0.507 nan 8.290 nan 0.000 0.467 124 L N -0.461 120.811 121.223 0.082 0.000 2.630 124 L HA 0.700 5.041 4.340 0.001 0.000 0.258 124 L C 0.796 177.714 176.870 0.080 0.000 1.072 124 L CA -0.800 54.099 54.840 0.098 0.000 0.885 124 L CB 2.147 44.280 42.059 0.123 0.000 1.502 124 L HN 0.466 nan 8.230 nan 0.000 0.406 125 T N -3.379 111.229 114.554 0.090 0.000 2.897 125 T HA 0.117 4.468 4.350 0.001 0.000 0.294 125 T C 0.745 175.493 174.700 0.080 0.000 1.004 125 T CA -0.479 61.665 62.100 0.073 0.000 1.106 125 T CB 1.748 70.655 68.868 0.066 0.000 0.949 125 T HN 0.692 nan 8.240 nan 0.000 0.520 126 E N 1.879 122.113 120.200 0.058 0.000 2.097 126 E HA -0.235 4.115 4.350 0.001 0.000 0.196 126 E C 2.224 178.867 176.600 0.072 0.000 1.000 126 E CA 1.740 58.170 56.400 0.050 0.000 0.804 126 E CB -0.653 29.060 29.700 0.021 0.000 0.740 126 E HN 0.876 nan 8.360 nan 0.000 0.454 127 A N 1.281 124.143 122.820 0.070 0.000 1.892 127 A HA -0.228 4.093 4.320 0.001 0.000 0.218 127 A C 2.250 179.913 177.584 0.131 0.000 1.188 127 A CA 1.998 54.084 52.037 0.082 0.000 0.631 127 A CB -0.551 18.488 19.000 0.064 0.000 0.822 127 A HN 0.140 nan 8.150 nan 0.000 0.447 128 R N -0.266 120.327 120.500 0.156 0.000 2.096 128 R HA -0.099 4.242 4.340 0.001 0.000 0.240 128 R C 1.901 178.377 176.300 0.293 0.000 1.139 128 R CA 1.793 58.037 56.100 0.239 0.000 0.952 128 R CB -0.819 29.639 30.300 0.263 0.000 0.854 128 R HN 0.674 nan 8.270 nan 0.000 0.436 129 I N -0.011 120.697 120.570 0.229 0.000 2.252 129 I HA -0.279 3.892 4.170 0.001 0.000 0.245 129 I C 2.577 178.920 176.117 0.376 0.000 1.102 129 I CA 1.193 62.659 61.300 0.277 0.000 1.385 129 I CB -0.322 37.787 38.000 0.181 0.000 1.064 129 I HN 0.306 nan 8.210 nan 0.000 0.414 130 Q N 0.621 120.556 119.800 0.225 0.000 2.135 130 Q HA -0.201 4.139 4.340 0.001 0.000 0.204 130 Q C 2.331 178.463 176.000 0.220 0.000 0.981 130 Q CA 1.798 57.712 55.803 0.186 0.000 0.856 130 Q CB 0.114 28.908 28.738 0.093 0.000 0.902 130 Q HN 0.379 nan 8.270 nan 0.000 0.425 131 V N -0.436 119.605 119.914 0.211 0.000 2.323 131 V HA -0.228 3.893 4.120 0.001 0.000 0.244 131 V C 1.763 177.956 176.094 0.165 0.000 1.041 131 V CA 1.825 64.225 62.300 0.166 0.000 1.025 131 V CB -0.781 31.140 31.823 0.163 0.000 0.656 131 V HN 0.566 nan 8.190 nan 0.000 0.451 132 W N 0.448 121.786 121.300 0.062 0.000 2.302 132 W HA -0.282 4.379 4.660 0.001 0.000 0.320 132 W C 2.188 178.592 176.519 -0.192 0.000 1.241 132 W CA 2.106 59.398 57.345 -0.090 0.000 1.264 132 W CB -0.480 28.847 29.460 -0.222 0.000 1.154 132 W HN 0.261 nan 8.180 nan 0.000 0.483 133 F N 0.328 120.361 119.950 0.138 0.000 2.216 133 F HA -0.221 4.306 4.527 0.001 0.000 0.300 133 F C 2.537 178.201 175.800 -0.228 0.000 1.085 133 F CA 2.067 60.028 58.000 -0.065 0.000 1.326 133 F CB -1.067 37.983 39.000 0.084 0.000 1.027 133 F HN -0.037 nan 8.300 nan 0.000 0.497 134 Q N -0.012 119.801 119.800 0.022 0.000 2.050 134 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 134 Q C 2.047 177.952 176.000 -0.158 0.000 0.980 134 Q CA 1.592 57.372 55.803 -0.038 0.000 0.840 134 Q CB -0.185 28.561 28.738 0.014 0.000 0.898 134 Q HN 0.349 nan 8.270 nan 0.000 0.424 135 N N 0.072 118.620 118.700 -0.254 0.000 2.171 135 N HA -0.132 4.609 4.740 0.001 0.000 0.184 135 N C 1.716 176.934 175.510 -0.488 0.000 1.021 135 N CA 0.946 53.801 53.050 -0.325 0.000 0.854 135 N CB -0.175 38.112 38.487 -0.333 0.000 0.994 135 N HN 0.049 nan 8.380 nan 0.000 0.426 136 R N 1.755 121.750 120.500 -0.840 0.000 2.092 136 R HA 0.107 4.448 4.340 0.001 0.000 0.231 136 R C 2.053 177.914 176.300 -0.732 0.000 1.119 136 R CA 1.163 56.618 56.100 -1.075 0.000 0.970 136 R CB -0.183 28.917 30.300 -1.999 0.000 0.864 136 R HN 0.143 nan 8.270 nan 0.000 0.440 137 R N -0.529 119.654 120.500 -0.529 0.000 2.115 137 R HA -0.015 4.326 4.340 0.001 0.000 0.230 137 R C 2.105 178.360 176.300 -0.076 0.000 1.111 137 R CA 1.252 57.198 56.100 -0.256 0.000 0.976 137 R CB -0.293 29.878 30.300 -0.215 0.000 0.870 137 R HN 0.294 nan 8.270 nan 0.000 0.445 138 A N 1.195 123.939 122.820 -0.126 0.000 1.898 138 A HA -0.172 4.149 4.320 0.001 0.000 0.216 138 A C 2.035 179.593 177.584 -0.044 0.000 1.181 138 A CA 1.237 53.241 52.037 -0.055 0.000 0.620 138 A CB -0.255 18.697 19.000 -0.081 0.000 0.819 138 A HN 0.180 nan 8.150 nan 0.000 0.442 139 K N -1.630 118.701 120.400 -0.116 0.000 2.057 139 K HA -0.200 4.121 4.320 0.001 0.000 0.206 139 K C 1.865 178.451 176.600 -0.022 0.000 1.050 139 K CA 1.485 57.711 56.287 -0.103 0.000 0.935 139 K CB -0.330 32.060 32.500 -0.184 0.000 0.715 139 K HN 0.638 nan 8.250 nan 0.000 0.439 140 W N 1.853 123.042 121.300 -0.186 0.000 2.342 140 W HA -0.189 4.472 4.660 0.001 0.000 0.297 140 W C 2.120 178.600 176.519 -0.067 0.000 1.213 140 W CA 1.660 58.948 57.345 -0.095 0.000 1.251 140 W CB 0.016 29.439 29.460 -0.062 0.000 1.136 140 W HN 0.020 nan 8.180 nan 0.000 0.526 141 R N 0.909 121.591 120.500 0.303 0.000 2.115 141 R HA -0.182 4.159 4.340 0.001 0.000 0.230 141 R C 2.008 178.279 176.300 -0.048 0.000 1.111 141 R CA 2.011 58.236 56.100 0.208 0.000 0.976 141 R CB -0.241 30.192 30.300 0.220 0.000 0.870 141 R HN 0.306 nan 8.270 nan 0.000 0.445 142 K N -0.656 119.705 120.400 -0.065 0.000 2.393 142 K HA -0.026 4.295 4.320 0.001 0.000 0.193 142 K C 1.393 177.913 176.600 -0.134 0.000 1.026 142 K CA 0.596 56.831 56.287 -0.087 0.000 1.064 142 K CB 0.430 32.896 32.500 -0.057 0.000 0.833 142 K HN 0.305 nan 8.250 nan 0.000 0.521 143 Q N -0.115 119.564 119.800 -0.200 0.000 2.167 143 Q HA 0.174 4.515 4.340 0.001 0.000 0.251 143 Q C 0.974 176.794 176.000 -0.300 0.000 0.768 143 Q CA -0.250 55.433 55.803 -0.200 0.000 0.944 143 Q CB 0.251 28.907 28.738 -0.136 0.000 1.179 143 Q HN 0.253 nan 8.270 nan 0.000 0.478 144 E N 1.240 121.115 120.200 -0.543 0.000 2.460 144 E HA 0.109 4.460 4.350 0.001 0.000 0.200 144 E C -0.195 175.944 176.600 -0.770 0.000 1.011 144 E CA -0.068 55.922 56.400 -0.684 0.000 0.912 144 E CB 0.769 29.875 29.700 -0.990 0.000 0.953 144 E HN 0.128 nan 8.360 nan 0.000 0.494 145 K N 2.083 122.006 120.400 -0.795 0.000 2.258 145 K HA 0.202 4.523 4.320 0.001 0.000 0.284 145 K C 0.112 176.556 176.600 -0.260 0.000 1.051 145 K CA -0.326 55.626 56.287 -0.558 0.000 0.923 145 K CB 1.115 33.326 32.500 -0.483 0.000 1.046 145 K HN -0.246 nan 8.250 nan 0.000 0.474 146 V N 0.000 119.819 119.914 -0.159 0.000 2.409 146 V HA 0.000 4.121 4.120 0.001 0.000 0.244 146 V CA 0.000 62.245 62.300 -0.092 0.000 1.235 146 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 146 V HN 0.000 nan 8.190 nan 0.000 0.556