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 1r4n_1_K DATA FIRST_RESID 101 DATA SEQUENCE MLIKVKTLTG KEIEIDIEPT DKVERIKERV EEKEGIPPQQ QRLIYSGKQM DATA SEQUENCE NDEKTAADYK ILGGSVLHLV LALRGG 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 101 M HA 0.000 nan 4.480 nan 0.000 0.000 101 M C 0.000 176.285 176.300 -0.025 0.000 0.000 101 M CA 0.000 55.288 55.300 -0.020 0.000 0.000 101 M CB 0.000 32.586 32.600 -0.024 0.000 0.000 102 L N 6.348 127.555 121.223 -0.026 0.000 2.337 102 L HA 0.648 4.988 4.340 -0.000 0.000 0.269 102 L C -1.174 175.673 176.870 -0.038 0.000 1.018 102 L CA -0.375 54.448 54.840 -0.029 0.000 0.876 102 L CB 0.921 42.967 42.059 -0.021 0.000 1.236 102 L HN 0.602 nan 8.230 nan 0.000 0.436 103 I N 1.094 121.633 120.570 -0.052 0.000 2.707 103 I HA 0.634 4.804 4.170 -0.000 0.000 0.309 103 I C -0.565 175.512 176.117 -0.067 0.000 1.001 103 I CA -0.732 60.526 61.300 -0.070 0.000 1.129 103 I CB 1.336 39.271 38.000 -0.108 0.000 1.308 103 I HN 0.365 nan 8.210 nan 0.000 0.466 104 K N 2.761 123.116 120.400 -0.075 0.000 2.323 104 K HA 0.654 4.974 4.320 -0.000 0.000 0.259 104 K C -1.369 175.164 176.600 -0.111 0.000 0.947 104 K CA -0.957 55.285 56.287 -0.076 0.000 0.819 104 K CB 2.574 35.037 32.500 -0.063 0.000 1.109 104 K HN 0.518 nan 8.250 nan 0.000 0.429 105 V N 4.298 124.149 119.914 -0.104 0.000 2.266 105 V HA 0.169 4.289 4.120 -0.000 0.000 0.271 105 V C -0.530 175.492 176.094 -0.119 0.000 1.032 105 V CA -0.723 61.502 62.300 -0.125 0.000 0.806 105 V CB 0.450 32.219 31.823 -0.089 0.000 1.052 105 V HN 0.651 nan 8.190 nan 0.000 0.449 106 K N 4.149 124.435 120.400 -0.189 0.000 2.430 106 K HA 0.064 4.384 4.320 -0.000 0.000 0.280 106 K C 0.771 177.346 176.600 -0.040 0.000 1.063 106 K CA 0.536 56.751 56.287 -0.121 0.000 1.071 106 K CB 0.408 32.803 32.500 -0.176 0.000 0.899 106 K HN 0.862 nan 8.250 nan 0.000 0.473 107 T N 2.431 116.978 114.554 -0.012 0.000 2.652 107 T HA -0.033 4.317 4.350 -0.000 0.000 0.345 107 T C 0.924 175.644 174.700 0.033 0.000 1.051 107 T CA -0.382 61.722 62.100 0.007 0.000 1.021 107 T CB 0.312 69.181 68.868 0.002 0.000 1.141 107 T HN 0.493 nan 8.240 nan 0.000 0.518 108 L N 1.755 122.994 121.223 0.027 0.000 2.645 108 L HA 0.315 4.655 4.340 -0.000 0.000 0.234 108 L C 1.486 178.371 176.870 0.026 0.000 1.165 108 L CA 1.307 56.166 54.840 0.032 0.000 0.944 108 L CB -0.699 41.373 42.059 0.021 0.000 1.149 108 L HN 0.921 nan 8.230 nan 0.000 0.446 109 T N -5.398 109.171 114.554 0.025 0.000 3.475 109 T HA 0.336 4.686 4.350 -0.000 0.000 0.310 109 T C 1.081 175.796 174.700 0.024 0.000 0.963 109 T CA 0.066 62.178 62.100 0.020 0.000 0.985 109 T CB -0.056 68.820 68.868 0.012 0.000 1.198 109 T HN 0.304 nan 8.240 nan 0.000 0.508 110 G N 2.353 111.175 108.800 0.037 0.000 2.258 110 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.274 110 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.274 110 G C 0.748 175.661 174.900 0.021 0.000 1.021 110 G CA 0.960 46.085 45.100 0.041 0.000 0.798 110 G HN 0.716 nan 8.290 nan 0.000 0.507 111 K N 0.319 120.725 120.400 0.011 0.000 2.026 111 K HA -0.022 4.298 4.320 -0.000 0.000 0.208 111 K C 0.935 177.532 176.600 -0.005 0.000 1.048 111 K CA 1.203 57.491 56.287 0.002 0.000 0.929 111 K CB -0.057 32.443 32.500 -0.001 0.000 0.713 111 K HN 0.580 nan 8.250 nan 0.000 0.439 112 E N 0.696 120.887 120.200 -0.015 0.000 6.582 112 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 112 E C -0.889 175.693 176.600 -0.030 0.000 1.234 112 E CA 0.317 56.697 56.400 -0.033 0.000 1.476 112 E CB -1.048 28.635 29.700 -0.028 0.000 0.955 112 E HN 0.455 nan 8.360 nan 0.000 0.300 113 I N 0.453 121.001 120.570 -0.036 0.000 2.577 113 I HA 0.592 4.762 4.170 -0.000 0.000 0.305 113 I C 0.291 176.386 176.117 -0.038 0.000 0.986 113 I CA -0.916 60.365 61.300 -0.031 0.000 1.189 113 I CB 1.607 39.591 38.000 -0.027 0.000 1.355 113 I HN 0.340 nan 8.210 nan 0.000 0.476 114 E N 4.469 124.651 120.200 -0.031 0.000 2.204 114 E HA 0.685 5.035 4.350 -0.000 0.000 0.276 114 E C -1.263 175.318 176.600 -0.032 0.000 0.974 114 E CA -0.720 55.660 56.400 -0.033 0.000 0.815 114 E CB 1.755 31.440 29.700 -0.025 0.000 1.119 114 E HN 0.583 nan 8.360 nan 0.000 0.393 115 I N 2.109 122.657 120.570 -0.037 0.000 2.865 115 I HA 0.279 4.449 4.170 -0.000 0.000 0.302 115 I C -0.988 175.110 176.117 -0.033 0.000 1.140 115 I CA -1.089 60.191 61.300 -0.035 0.000 1.021 115 I CB 2.175 40.151 38.000 -0.041 0.000 1.233 115 I HN 0.347 nan 8.210 nan 0.000 0.427 116 D N 6.181 126.564 120.400 -0.027 0.000 2.373 116 D HA 0.582 5.222 4.640 -0.000 0.000 0.227 116 D C -0.566 175.719 176.300 -0.025 0.000 1.091 116 D CA 0.141 54.127 54.000 -0.024 0.000 0.840 116 D CB 1.814 42.603 40.800 -0.018 0.000 1.060 116 D HN 0.279 nan 8.370 nan 0.000 0.502 117 I N 1.482 122.034 120.570 -0.029 0.000 2.569 117 I HA 0.126 4.296 4.170 -0.000 0.000 0.290 117 I C -0.069 176.033 176.117 -0.024 0.000 1.088 117 I CA -0.865 60.418 61.300 -0.028 0.000 1.047 117 I CB 2.611 40.588 38.000 -0.038 0.000 1.237 117 I HN -0.061 nan 8.210 nan 0.000 0.421 118 E N 6.095 126.285 120.200 -0.017 0.000 2.216 118 E HA 0.275 4.625 4.350 -0.000 0.000 0.279 118 E C -2.222 174.372 176.600 -0.011 0.000 0.997 118 E CA -1.948 54.444 56.400 -0.013 0.000 0.817 118 E CB 1.245 30.940 29.700 -0.009 0.000 1.096 118 E HN 0.216 nan 8.360 nan 0.000 0.393 119 P HA -0.059 nan 4.420 nan 0.000 0.261 119 P C 0.434 177.733 177.300 -0.001 0.000 1.463 119 P CA 1.056 64.153 63.100 -0.006 0.000 0.834 119 P CB -0.087 31.610 31.700 -0.004 0.000 1.715 120 T N -3.289 111.264 114.554 -0.001 0.000 3.207 120 T HA 0.046 4.396 4.350 -0.000 0.000 0.277 120 T C -0.194 174.508 174.700 0.004 0.000 0.865 120 T CA -0.193 61.907 62.100 0.001 0.000 0.857 120 T CB -0.219 68.648 68.868 -0.001 0.000 1.240 120 T HN -0.077 nan 8.240 nan 0.000 0.618 121 D N 3.295 123.696 120.400 0.002 0.000 2.371 121 D HA 0.233 4.873 4.640 -0.000 0.000 0.256 121 D C 0.229 176.537 176.300 0.014 0.000 1.193 121 D CA 0.287 54.289 54.000 0.004 0.000 0.881 121 D CB 0.802 41.599 40.800 -0.004 0.000 1.143 121 D HN 0.315 nan 8.370 nan 0.000 0.473 122 K N 1.238 121.648 120.400 0.017 0.000 2.440 122 K HA -0.006 4.314 4.320 -0.000 0.000 0.270 122 K C 1.052 177.674 176.600 0.036 0.000 0.980 122 K CA -0.444 55.861 56.287 0.030 0.000 0.953 122 K CB 0.763 33.278 32.500 0.025 0.000 0.925 122 K HN 0.174 nan 8.250 nan 0.000 0.497 123 V N 2.090 122.042 119.914 0.064 0.000 2.324 123 V HA -0.300 3.820 4.120 -0.000 0.000 0.250 123 V C 2.333 178.439 176.094 0.020 0.000 1.060 123 V CA 2.187 64.517 62.300 0.050 0.000 1.042 123 V CB -0.642 31.234 31.823 0.088 0.000 0.650 123 V HN 0.910 nan 8.190 nan 0.000 0.450 124 E N 0.063 120.279 120.200 0.026 0.000 2.169 124 E HA -0.334 4.016 4.350 -0.000 0.000 0.202 124 E C 2.424 179.027 176.600 0.005 0.000 1.016 124 E CA 1.993 58.402 56.400 0.015 0.000 0.817 124 E CB -0.135 29.575 29.700 0.017 0.000 0.736 124 E HN 0.517 nan 8.360 nan 0.000 0.462 125 R N 0.014 120.517 120.500 0.005 0.000 2.093 125 R HA -0.027 4.313 4.340 -0.000 0.000 0.224 125 R C 2.490 178.785 176.300 -0.009 0.000 1.101 125 R CA 1.014 57.114 56.100 -0.002 0.000 0.979 125 R CB -0.124 30.175 30.300 -0.001 0.000 0.877 125 R HN 0.266 nan 8.270 nan 0.000 0.441 126 I N 0.987 121.550 120.570 -0.012 0.000 2.315 126 I HA -0.326 3.844 4.170 -0.000 0.000 0.251 126 I C 2.001 178.102 176.117 -0.026 0.000 1.125 126 I CA 1.512 62.797 61.300 -0.025 0.000 1.392 126 I CB -0.221 37.757 38.000 -0.037 0.000 1.065 126 I HN 0.164 nan 8.210 nan 0.000 0.424 127 K N 0.734 121.123 120.400 -0.019 0.000 2.062 127 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 127 K C 1.990 178.582 176.600 -0.013 0.000 1.051 127 K CA 1.136 57.413 56.287 -0.017 0.000 0.941 127 K CB -0.124 32.369 32.500 -0.011 0.000 0.719 127 K HN 0.338 nan 8.250 nan 0.000 0.440 128 E N 0.502 120.696 120.200 -0.010 0.000 2.160 128 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 128 E C 2.030 178.623 176.600 -0.011 0.000 0.991 128 E CA 0.785 57.180 56.400 -0.008 0.000 0.810 128 E CB 0.094 29.790 29.700 -0.006 0.000 0.742 128 E HN 0.154 nan 8.360 nan 0.000 0.466 129 R N 0.385 120.877 120.500 -0.015 0.000 2.096 129 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 129 R C 2.381 178.670 176.300 -0.018 0.000 1.127 129 R CA 0.712 56.801 56.100 -0.017 0.000 0.968 129 R CB -0.955 29.332 30.300 -0.022 0.000 0.861 129 R HN 0.138 nan 8.270 nan 0.000 0.440 130 V N 1.307 121.209 119.914 -0.020 0.000 2.307 130 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 130 V C 2.475 178.561 176.094 -0.014 0.000 1.045 130 V CA 1.886 64.174 62.300 -0.020 0.000 1.024 130 V CB -0.512 31.297 31.823 -0.023 0.000 0.651 130 V HN 0.386 nan 8.190 nan 0.000 0.449 131 E N 0.137 120.330 120.200 -0.012 0.000 2.160 131 E HA -0.309 4.041 4.350 -0.000 0.000 0.195 131 E C 2.197 178.793 176.600 -0.008 0.000 0.991 131 E CA 1.680 58.075 56.400 -0.009 0.000 0.810 131 E CB -0.060 29.636 29.700 -0.007 0.000 0.742 131 E HN 0.736 nan 8.360 nan 0.000 0.466 132 E N 0.367 120.562 120.200 -0.009 0.000 2.051 132 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 132 E C 1.910 178.505 176.600 -0.009 0.000 0.991 132 E CA 1.226 57.621 56.400 -0.008 0.000 0.799 132 E CB 0.152 29.847 29.700 -0.009 0.000 0.748 132 E HN 0.122 nan 8.360 nan 0.000 0.449 133 K N -0.548 119.846 120.400 -0.011 0.000 2.243 133 K HA -0.025 4.295 4.320 -0.000 0.000 0.201 133 K C 1.594 178.189 176.600 -0.009 0.000 1.051 133 K CA 0.689 56.970 56.287 -0.010 0.000 0.970 133 K CB 0.343 32.835 32.500 -0.013 0.000 0.755 133 K HN 0.047 nan 8.250 nan 0.000 0.465 134 E N -0.964 119.230 120.200 -0.009 0.000 2.465 134 E HA 0.068 4.418 4.350 -0.000 0.000 0.209 134 E C 0.719 177.316 176.600 -0.005 0.000 0.951 134 E CA 0.431 56.827 56.400 -0.007 0.000 0.997 134 E CB 1.292 30.987 29.700 -0.008 0.000 1.025 134 E HN 0.360 nan 8.360 nan 0.000 0.500 135 G N 2.241 111.038 108.800 -0.005 0.000 2.160 135 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 135 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 135 G C 0.213 175.111 174.900 -0.003 0.000 1.022 135 G CA 0.199 45.297 45.100 -0.004 0.000 0.741 135 G HN 0.228 nan 8.290 nan 0.000 0.508 136 I N 1.505 122.072 120.570 -0.004 0.000 2.287 136 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 136 I C -1.899 174.216 176.117 -0.003 0.000 1.069 136 I CA -2.253 59.045 61.300 -0.003 0.000 1.237 136 I CB 1.170 39.167 38.000 -0.004 0.000 1.418 136 I HN -0.136 nan 8.210 nan 0.000 0.481 137 P HA -0.053 nan 4.420 nan 0.000 0.259 137 P C -1.987 175.312 177.300 -0.002 0.000 1.163 137 P CA -0.570 62.529 63.100 -0.001 0.000 0.760 137 P CB 0.080 31.780 31.700 -0.000 0.000 0.762 138 P HA -0.213 nan 4.420 nan 0.000 0.219 138 P C 1.356 178.656 177.300 -0.000 0.000 1.146 138 P CA 1.524 64.623 63.100 -0.002 0.000 0.808 138 P CB -0.198 31.502 31.700 -0.002 0.000 0.779 139 Q N -0.011 119.790 119.800 0.001 0.000 2.096 139 Q HA -0.231 4.109 4.340 -0.000 0.000 0.208 139 Q C 1.540 177.541 176.000 0.002 0.000 0.993 139 Q CA 1.449 57.254 55.803 0.002 0.000 0.862 139 Q CB -0.682 28.058 28.738 0.002 0.000 0.915 139 Q HN 0.542 nan 8.270 nan 0.000 0.416 140 Q N 0.466 120.267 119.800 0.002 0.000 2.286 140 Q HA 0.200 4.540 4.340 -0.000 0.000 0.281 140 Q C -0.637 175.364 176.000 0.001 0.000 0.897 140 Q CA -0.189 55.615 55.803 0.002 0.000 1.023 140 Q CB 0.423 29.163 28.738 0.002 0.000 1.151 140 Q HN 0.214 nan 8.270 nan 0.000 0.445 141 Q N 1.194 120.994 119.800 0.000 0.000 2.312 141 Q HA 0.520 4.860 4.340 -0.000 0.000 0.263 141 Q C -0.788 175.210 176.000 -0.002 0.000 0.995 141 Q CA -0.980 54.822 55.803 -0.002 0.000 0.853 141 Q CB 1.606 30.341 28.738 -0.006 0.000 1.300 141 Q HN 0.173 nan 8.270 nan 0.000 0.448 142 R N 2.624 123.123 120.500 -0.001 0.000 2.472 142 R HA 0.407 4.747 4.340 -0.000 0.000 0.294 142 R C -0.948 175.350 176.300 -0.004 0.000 1.243 142 R CA -0.390 55.708 56.100 -0.003 0.000 1.023 142 R CB 0.520 30.822 30.300 0.002 0.000 1.157 142 R HN 0.602 nan 8.270 nan 0.000 0.530 143 L N 3.216 124.425 121.223 -0.022 0.000 2.395 143 L HA 0.510 4.850 4.340 -0.000 0.000 0.269 143 L C 0.340 177.194 176.870 -0.026 0.000 1.133 143 L CA -0.220 54.604 54.840 -0.027 0.000 0.812 143 L CB 0.753 42.772 42.059 -0.066 0.000 1.125 143 L HN 0.413 nan 8.230 nan 0.000 0.452 144 I N 2.542 123.129 120.570 0.028 0.000 2.529 144 I HA 0.174 4.344 4.170 -0.000 0.000 0.284 144 I C -1.486 174.718 176.117 0.145 0.000 1.088 144 I CA -0.542 60.786 61.300 0.047 0.000 1.062 144 I CB 1.896 39.925 38.000 0.048 0.000 1.218 144 I HN 0.387 nan 8.210 nan 0.000 0.442 145 Y N 6.660 126.920 120.300 -0.066 0.000 2.334 145 Y HA 0.289 4.839 4.550 -0.000 0.000 0.336 145 Y C 0.661 176.569 175.900 0.013 0.000 0.960 145 Y CA -1.152 56.936 58.100 -0.020 0.000 1.164 145 Y CB 1.264 39.682 38.460 -0.069 0.000 1.155 145 Y HN 0.693 nan 8.280 nan 0.000 0.478 146 S N 3.620 119.136 115.700 -0.308 0.000 3.242 146 S HA -0.142 4.328 4.470 -0.000 0.000 0.357 146 S C 1.070 175.587 174.600 -0.138 0.000 0.897 146 S CA 1.161 59.189 58.200 -0.287 0.000 1.349 146 S CB -1.971 60.938 63.200 -0.484 0.000 0.981 146 S HN 2.364 nan 8.310 nan 0.000 0.558 147 G N 2.675 111.432 108.800 -0.072 0.000 4.754 147 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.222 147 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.222 147 G C 0.240 175.137 174.900 -0.005 0.000 1.377 147 G CA 0.464 45.544 45.100 -0.035 0.000 0.942 147 G HN 0.987 nan 8.290 nan 0.000 0.671 148 K N 2.826 123.238 120.400 0.019 0.000 2.550 148 K HA 0.103 4.423 4.320 -0.000 0.000 0.280 148 K C 0.875 177.477 176.600 0.003 0.000 0.987 148 K CA 1.029 57.358 56.287 0.070 0.000 1.048 148 K CB 0.348 32.966 32.500 0.197 0.000 0.879 148 K HN 0.919 nan 8.250 nan 0.000 0.491 149 Q N 2.038 121.840 119.800 0.003 0.000 2.347 149 Q HA 0.356 4.696 4.340 -0.000 0.000 0.262 149 Q C -0.557 175.362 176.000 -0.134 0.000 0.980 149 Q CA -0.814 54.957 55.803 -0.053 0.000 0.867 149 Q CB 1.025 29.758 28.738 -0.007 0.000 1.242 149 Q HN 0.275 nan 8.270 nan 0.000 0.453 150 M N 3.478 122.874 119.600 -0.340 0.000 2.286 150 M HA -0.053 4.427 4.480 -0.000 0.000 0.365 150 M C -0.115 176.138 176.300 -0.078 0.000 1.443 150 M CA 0.818 55.816 55.300 -0.503 0.000 0.951 150 M CB 0.103 32.455 32.600 -0.413 0.000 1.961 150 M HN 0.643 nan 8.290 nan 0.000 0.468 151 N N 3.368 122.171 118.700 0.171 0.000 2.426 151 N HA 0.046 4.786 4.740 -0.000 0.000 0.257 151 N C -0.403 175.195 175.510 0.147 0.000 1.002 151 N CA -0.376 52.780 53.050 0.176 0.000 0.942 151 N CB 0.791 39.413 38.487 0.225 0.000 1.112 151 N HN 0.621 nan 8.380 nan 0.000 0.499 152 D N 1.935 122.380 120.400 0.075 0.000 2.387 152 D HA -0.127 4.513 4.640 -0.000 0.000 0.257 152 D C 0.474 176.808 176.300 0.058 0.000 1.198 152 D CA 0.408 54.442 54.000 0.056 0.000 0.945 152 D CB 0.377 41.194 40.800 0.029 0.000 0.907 152 D HN 0.540 nan 8.370 nan 0.000 0.518 153 E N -0.058 120.187 120.200 0.076 0.000 2.485 153 E HA 0.116 4.466 4.350 -0.000 0.000 0.213 153 E C 0.404 177.035 176.600 0.052 0.000 0.923 153 E CA 0.082 56.514 56.400 0.052 0.000 1.054 153 E CB 0.577 30.302 29.700 0.041 0.000 1.077 153 E HN 0.078 nan 8.360 nan 0.000 0.509 154 K N -0.555 119.898 120.400 0.088 0.000 2.627 154 K HA 0.359 4.679 4.320 -0.000 0.000 0.269 154 K C -0.136 176.511 176.600 0.079 0.000 1.029 154 K CA -0.341 55.979 56.287 0.055 0.000 1.026 154 K CB 0.898 33.398 32.500 -0.001 0.000 1.350 154 K HN -0.092 nan 8.250 nan 0.000 0.506 155 T N -1.139 113.446 114.554 0.051 0.000 2.908 155 T HA 0.381 4.731 4.350 -0.000 0.000 0.290 155 T C 0.834 175.598 174.700 0.106 0.000 1.034 155 T CA -0.183 61.954 62.100 0.061 0.000 1.010 155 T CB 1.555 70.434 68.868 0.018 0.000 1.068 155 T HN 0.540 nan 8.240 nan 0.000 0.481 156 A N 2.836 125.704 122.820 0.081 0.000 1.958 156 A HA -0.033 4.287 4.320 -0.000 0.000 0.221 156 A C 2.484 180.108 177.584 0.067 0.000 1.178 156 A CA 2.658 54.735 52.037 0.066 0.000 0.642 156 A CB -1.260 17.738 19.000 -0.004 0.000 0.816 156 A HN 1.117 nan 8.150 nan 0.000 0.453 157 A N -0.612 122.230 122.820 0.036 0.000 1.898 157 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 157 A C 1.805 179.396 177.584 0.013 0.000 1.181 157 A CA 1.612 53.662 52.037 0.022 0.000 0.620 157 A CB -0.572 18.431 19.000 0.005 0.000 0.819 157 A HN 0.482 nan 8.150 nan 0.000 0.442 158 D N -1.306 119.077 120.400 -0.027 0.000 2.203 158 D HA -0.180 4.460 4.640 -0.000 0.000 0.199 158 D C 0.768 176.930 176.300 -0.230 0.000 0.997 158 D CA 1.424 55.331 54.000 -0.154 0.000 0.863 158 D CB -0.164 40.487 40.800 -0.249 0.000 0.928 158 D HN 0.690 nan 8.370 nan 0.000 0.458 159 Y N -0.195 120.133 120.300 0.046 0.000 2.485 159 Y HA 0.152 4.702 4.550 -0.000 0.000 0.260 159 Y C 0.574 176.571 175.900 0.163 0.000 1.173 159 Y CA -0.146 58.018 58.100 0.106 0.000 1.252 159 Y CB 0.389 38.926 38.460 0.128 0.000 1.123 159 Y HN -0.219 nan 8.280 nan 0.000 0.524 160 K N 0.026 120.543 120.400 0.195 0.000 3.230 160 K HA -0.212 4.108 4.320 -0.000 0.000 0.285 160 K C -0.511 176.198 176.600 0.182 0.000 1.196 160 K CA 0.442 56.835 56.287 0.177 0.000 0.838 160 K CB -2.120 30.499 32.500 0.198 0.000 1.262 160 K HN 0.352 nan 8.250 nan 0.000 0.492 161 I N 2.055 122.647 120.570 0.037 0.000 2.517 161 I HA 0.108 4.278 4.170 -0.000 0.000 0.285 161 I C 0.501 176.570 176.117 -0.079 0.000 1.106 161 I CA 0.241 61.419 61.300 -0.202 0.000 1.402 161 I CB 0.217 38.038 38.000 -0.298 0.000 1.399 161 I HN 0.080 nan 8.210 nan 0.000 0.535 162 L N 5.254 126.446 121.223 -0.052 0.000 2.434 162 L HA 0.593 4.933 4.340 -0.000 0.000 0.260 162 L C 0.857 177.721 176.870 -0.010 0.000 0.983 162 L CA -0.753 54.081 54.840 -0.010 0.000 0.820 162 L CB 1.727 43.805 42.059 0.031 0.000 1.361 162 L HN 0.814 nan 8.230 nan 0.000 0.410 163 G N 1.531 110.325 108.800 -0.011 0.000 2.661 163 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.327 163 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.327 163 G C 0.704 175.595 174.900 -0.015 0.000 1.320 163 G CA 0.366 45.462 45.100 -0.007 0.000 0.997 163 G HN 1.137 nan 8.290 nan 0.000 0.543 164 G N 0.453 109.253 108.800 -0.001 0.000 3.471 164 G HA2 0.496 4.456 3.960 -0.000 0.000 0.254 164 G HA3 0.496 4.456 3.960 -0.000 0.000 0.254 164 G C 0.716 175.624 174.900 0.013 0.000 1.199 164 G CA 1.237 46.336 45.100 -0.002 0.000 1.683 164 G HN 1.641 nan 8.290 nan 0.000 0.625 165 S N -0.577 115.126 115.700 0.005 0.000 2.565 165 S HA 0.482 4.952 4.470 -0.000 0.000 0.276 165 S C -0.021 174.588 174.600 0.014 0.000 1.326 165 S CA -0.668 57.568 58.200 0.060 0.000 1.045 165 S CB 2.122 65.325 63.200 0.004 0.000 0.918 165 S HN 0.070 nan 8.310 nan 0.000 0.505 166 V N 4.187 124.164 119.914 0.105 0.000 2.407 166 V HA 0.382 4.502 4.120 -0.000 0.000 0.278 166 V C 0.081 176.178 176.094 0.004 0.000 1.037 166 V CA -0.690 61.602 62.300 -0.014 0.000 0.900 166 V CB 0.540 32.334 31.823 -0.048 0.000 0.983 166 V HN 0.821 nan 8.190 nan 0.000 0.459 167 L N 4.639 125.776 121.223 -0.142 0.000 2.334 167 L HA 0.632 4.972 4.340 -0.000 0.000 0.275 167 L C -0.688 176.023 176.870 -0.264 0.000 1.036 167 L CA -0.684 54.110 54.840 -0.077 0.000 0.807 167 L CB 1.460 43.458 42.059 -0.102 0.000 1.231 167 L HN 0.655 nan 8.230 nan 0.000 0.438 168 H N 1.786 120.877 119.070 0.035 0.000 2.547 168 H HA 0.461 5.017 4.556 -0.000 0.000 0.342 168 H C -0.666 174.662 175.328 -0.001 0.000 1.048 168 H CA -0.513 55.543 56.048 0.014 0.000 1.204 168 H CB 1.752 31.524 29.762 0.016 0.000 1.493 168 H HN 0.364 nan 8.280 nan 0.000 0.511 169 L N 3.266 124.546 121.223 0.095 0.000 2.397 169 L HA 0.390 4.730 4.340 -0.000 0.000 0.271 169 L C -0.235 176.674 176.870 0.066 0.000 1.148 169 L CA -0.222 54.649 54.840 0.052 0.000 0.825 169 L CB 0.789 42.864 42.059 0.025 0.000 1.117 169 L HN 0.350 nan 8.230 nan 0.000 0.456 170 V N 3.518 123.456 119.914 0.039 0.000 3.182 170 V HA 0.655 4.775 4.120 -0.000 0.000 0.308 170 V C -1.333 174.770 176.094 0.014 0.000 1.240 170 V CA -0.589 61.728 62.300 0.028 0.000 1.063 170 V CB 2.911 34.747 31.823 0.022 0.000 1.076 170 V HN 0.516 nan 8.190 nan 0.000 0.446 171 L N 1.289 122.517 121.223 0.008 0.000 2.582 171 L HA 0.908 5.248 4.340 -0.000 0.000 0.257 171 L C -0.764 176.107 176.870 0.002 0.000 0.974 171 L CA 0.068 54.911 54.840 0.005 0.000 0.851 171 L CB 1.953 44.016 42.059 0.006 0.000 1.424 171 L HN 0.881 nan 8.230 nan 0.000 0.412 172 A N 3.570 126.391 122.820 0.002 0.000 2.350 172 A HA 0.910 5.230 4.320 -0.000 0.000 0.324 172 A C -1.540 176.044 177.584 0.001 0.000 1.118 172 A CA -0.477 51.560 52.037 0.001 0.000 0.783 172 A CB 1.038 20.038 19.000 0.001 0.000 1.236 172 A HN 0.613 nan 8.150 nan 0.000 0.457 173 L N 1.718 122.941 121.223 0.000 0.000 2.342 173 L HA 0.545 4.885 4.340 -0.000 0.000 0.271 173 L C 1.192 178.062 176.870 0.000 0.000 1.008 173 L CA -0.761 54.080 54.840 0.001 0.000 0.818 173 L CB 1.979 44.038 42.059 0.000 0.000 1.296 173 L HN 0.919 nan 8.230 nan 0.000 0.427 174 R N 1.311 121.811 120.500 0.001 0.000 2.057 174 R HA 0.109 4.449 4.340 -0.000 0.000 0.224 174 R C 1.105 177.406 176.300 0.000 0.000 1.136 174 R CA 0.606 56.707 56.100 0.001 0.000 0.968 174 R CB -0.234 30.067 30.300 0.001 0.000 0.863 174 R HN 0.816 nan 8.270 nan 0.000 0.433 175 G N -0.159 108.641 108.800 0.000 0.000 2.750 175 G HA2 0.356 4.316 3.960 -0.000 0.000 0.250 175 G HA3 0.356 4.316 3.960 -0.000 0.000 0.250 175 G C -0.069 174.831 174.900 -0.000 0.000 1.230 175 G CA 0.243 45.343 45.100 0.000 0.000 0.883 175 G HN 0.422 nan 8.290 nan 0.000 0.573 176 G N 0.000 108.800 108.800 -0.000 0.000 5.446 176 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 176 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 176 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925