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 1i50_1_F DATA FIRST_RESID 72 DATA SEQUENCE KAIPKDQRAT TPYMTKYERA RILGTRALQI SMNAPVFVDL EGETDPLRIA DATA SEQUENCE MKELAEKKIP LVIRRYLPDG SFEDWSVEEL IVDL 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 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.327 176.600 -0.455 0.000 0.988 72 K CA 0.000 56.227 56.287 -0.101 0.000 0.838 72 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 73 A N 1.241 123.248 122.820 -1.354 0.000 2.437 73 A HA -0.186 4.134 4.320 -0.000 0.000 0.686 73 A C -0.380 176.853 177.584 -0.584 0.000 0.152 73 A CA 0.483 51.771 52.037 -1.248 0.000 0.079 73 A CB -0.777 17.888 19.000 -0.558 0.000 3.971 73 A HN 0.333 nan 8.150 nan 0.000 0.548 74 I N 3.829 124.127 120.570 -0.453 0.000 2.582 74 I HA 0.446 4.616 4.170 -0.000 0.000 0.292 74 I C -1.795 174.210 176.117 -0.187 0.000 1.066 74 I CA -2.094 59.059 61.300 -0.244 0.000 1.053 74 I CB 2.212 40.105 38.000 -0.178 0.000 1.241 74 I HN 0.724 nan 8.210 nan 0.000 0.421 75 P HA -0.010 nan 4.420 nan 0.000 0.267 75 P C 0.236 177.448 177.300 -0.147 0.000 1.200 75 P CA -0.206 62.820 63.100 -0.124 0.000 0.772 75 P CB 1.065 32.708 31.700 -0.096 0.000 0.855 76 K N 1.089 121.393 120.400 -0.159 0.000 2.293 76 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 76 K C 0.479 176.958 176.600 -0.203 0.000 1.045 76 K CA 1.302 57.459 56.287 -0.217 0.000 0.933 76 K CB 0.007 32.393 32.500 -0.191 0.000 0.736 76 K HN 0.439 nan 8.250 nan 0.000 0.463 77 D N -0.210 120.108 120.400 -0.135 0.000 2.277 77 D HA 0.109 4.749 4.640 -0.000 0.000 0.250 77 D C -0.037 176.214 176.300 -0.082 0.000 1.032 77 D CA -0.030 53.910 54.000 -0.100 0.000 0.947 77 D CB 1.523 42.281 40.800 -0.071 0.000 1.159 77 D HN 0.172 nan 8.370 nan 0.000 0.460 78 Q N -0.775 118.995 119.800 -0.050 0.000 2.360 78 Q HA -0.204 4.136 4.340 -0.000 0.000 0.192 78 Q C -0.392 175.606 176.000 -0.004 0.000 0.615 78 Q CA 0.755 56.543 55.803 -0.026 0.000 1.355 78 Q CB -0.923 27.792 28.738 -0.037 0.000 1.324 78 Q HN 0.364 nan 8.270 nan 0.000 0.885 79 R N 0.385 120.880 120.500 -0.008 0.000 2.401 79 R HA 0.371 4.711 4.340 -0.000 0.000 0.299 79 R C 0.988 177.393 176.300 0.175 0.000 1.064 79 R CA 0.774 56.924 56.100 0.082 0.000 1.000 79 R CB 0.471 30.795 30.300 0.039 0.000 0.973 79 R HN 0.299 nan 8.270 nan 0.000 0.438 80 A N 2.623 125.546 122.820 0.171 0.000 2.390 80 A HA 0.101 4.421 4.320 -0.000 0.000 0.232 80 A C 0.580 178.261 177.584 0.161 0.000 1.233 80 A CA -0.025 52.099 52.037 0.146 0.000 0.907 80 A CB 0.367 19.419 19.000 0.087 0.000 0.967 80 A HN 0.630 nan 8.150 nan 0.000 0.512 81 T N 1.674 116.365 114.554 0.229 0.000 2.813 81 T HA 0.294 4.644 4.350 -0.000 0.000 0.297 81 T C 0.542 175.227 174.700 -0.025 0.000 1.036 81 T CA 0.290 62.454 62.100 0.108 0.000 1.044 81 T CB 0.404 69.347 68.868 0.124 0.000 0.993 81 T HN 0.398 nan 8.240 nan 0.000 0.535 82 T N 4.246 118.695 114.554 -0.176 0.000 2.934 82 T HA 0.104 4.454 4.350 -0.000 0.000 0.306 82 T C -1.581 172.813 174.700 -0.510 0.000 1.042 82 T CA -1.015 60.968 62.100 -0.195 0.000 1.145 82 T CB 0.482 69.280 68.868 -0.117 0.000 0.982 82 T HN 0.393 nan 8.240 nan 0.000 0.544 83 P HA 0.047 nan 4.420 nan 0.000 0.227 83 P C -0.245 176.853 177.300 -0.336 0.000 1.161 83 P CA 0.571 63.519 63.100 -0.254 0.000 0.788 83 P CB 0.056 31.751 31.700 -0.008 0.000 0.822 84 Y N -0.471 119.695 120.300 -0.223 0.000 2.299 84 Y HA 0.269 4.819 4.550 -0.000 0.000 0.326 84 Y C 1.230 177.017 175.900 -0.188 0.000 1.164 84 Y CA -0.832 57.176 58.100 -0.153 0.000 1.234 84 Y CB 0.201 38.601 38.460 -0.101 0.000 1.219 84 Y HN -0.163 nan 8.280 nan 0.000 0.497 85 M N 3.542 123.141 119.600 -0.003 0.000 2.217 85 M HA 0.182 4.662 4.480 -0.000 0.000 0.354 85 M C 0.117 176.414 176.300 -0.004 0.000 1.225 85 M CA -0.258 55.023 55.300 -0.032 0.000 1.137 85 M CB 0.534 33.124 32.600 -0.016 0.000 1.576 85 M HN 0.870 nan 8.290 nan 0.000 0.461 86 T N 1.596 116.139 114.554 -0.018 0.000 2.899 86 T HA 0.285 4.635 4.350 -0.000 0.000 0.284 86 T C 0.983 175.642 174.700 -0.069 0.000 1.004 86 T CA -0.593 61.497 62.100 -0.017 0.000 1.043 86 T CB 0.995 69.898 68.868 0.059 0.000 1.013 86 T HN 0.877 nan 8.240 nan 0.000 0.518 87 K N 0.618 120.902 120.400 -0.192 0.000 2.209 87 K HA -0.178 4.142 4.320 -0.000 0.000 0.204 87 K C 1.374 177.777 176.600 -0.328 0.000 1.048 87 K CA 1.468 57.580 56.287 -0.291 0.000 0.940 87 K CB -0.623 31.631 32.500 -0.410 0.000 0.729 87 K HN 0.762 nan 8.250 nan 0.000 0.451 88 Y N 1.903 122.202 120.300 -0.001 0.000 2.263 88 Y HA -0.049 4.501 4.550 -0.000 0.000 0.292 88 Y C 2.209 178.112 175.900 0.006 0.000 1.130 88 Y CA 1.151 59.252 58.100 0.003 0.000 1.179 88 Y CB -0.016 38.445 38.460 0.003 0.000 0.998 88 Y HN 0.157 nan 8.280 nan 0.000 0.532 89 E N 0.157 120.429 120.200 0.120 0.000 2.072 89 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 89 E C 2.216 178.842 176.600 0.044 0.000 0.985 89 E CA 0.815 57.261 56.400 0.077 0.000 0.801 89 E CB -0.149 29.580 29.700 0.049 0.000 0.750 89 E HN 0.302 nan 8.360 nan 0.000 0.452 90 R N 0.530 121.037 120.500 0.012 0.000 2.091 90 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 90 R C 2.238 178.543 176.300 0.010 0.000 1.136 90 R CA 1.336 57.438 56.100 0.003 0.000 0.959 90 R CB -0.187 30.101 30.300 -0.020 0.000 0.856 90 R HN 0.161 nan 8.270 nan 0.000 0.437 91 A N 0.620 123.444 122.820 0.007 0.000 1.877 91 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 91 A C 2.173 179.782 177.584 0.041 0.000 1.186 91 A CA 1.401 53.450 52.037 0.020 0.000 0.620 91 A CB -0.483 18.533 19.000 0.026 0.000 0.822 91 A HN 0.329 nan 8.150 nan 0.000 0.443 92 R N -0.519 120.016 120.500 0.058 0.000 2.073 92 R HA 0.015 4.355 4.340 -0.000 0.000 0.229 92 R C 1.990 178.317 176.300 0.046 0.000 1.120 92 R CA 1.270 57.404 56.100 0.056 0.000 0.967 92 R CB -0.331 30.009 30.300 0.067 0.000 0.862 92 R HN 0.565 nan 8.270 nan 0.000 0.436 93 I N 0.896 121.493 120.570 0.044 0.000 2.099 93 I HA -0.342 3.828 4.170 -0.000 0.000 0.239 93 I C 2.198 178.339 176.117 0.040 0.000 1.066 93 I CA 1.379 62.704 61.300 0.042 0.000 1.324 93 I CB -0.304 37.719 38.000 0.038 0.000 1.037 93 I HN 0.227 nan 8.210 nan 0.000 0.401 94 L N 0.439 121.682 121.223 0.034 0.000 2.081 94 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 94 L C 2.565 179.454 176.870 0.032 0.000 1.080 94 L CA 1.627 56.486 54.840 0.032 0.000 0.754 94 L CB -1.071 41.002 42.059 0.023 0.000 0.893 94 L HN 0.381 nan 8.230 nan 0.000 0.433 95 G N -1.499 107.320 108.800 0.032 0.000 2.403 95 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 95 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 95 G C 1.579 176.498 174.900 0.032 0.000 1.154 95 G CA 0.973 46.091 45.100 0.030 0.000 0.784 95 G HN 0.248 nan 8.290 nan 0.000 0.538 96 T N 0.483 115.059 114.554 0.037 0.000 2.701 96 T HA -0.056 4.294 4.350 -0.000 0.000 0.263 96 T C 2.461 177.188 174.700 0.044 0.000 1.040 96 T CA 1.323 63.446 62.100 0.038 0.000 1.147 96 T CB -0.075 68.818 68.868 0.042 0.000 0.865 96 T HN 0.201 nan 8.240 nan 0.000 0.426 97 R N 1.783 122.314 120.500 0.053 0.000 2.073 97 R HA 0.082 4.422 4.340 -0.000 0.000 0.234 97 R C 2.387 178.717 176.300 0.049 0.000 1.134 97 R CA 1.814 57.955 56.100 0.067 0.000 0.952 97 R CB -1.102 29.247 30.300 0.080 0.000 0.850 97 R HN 0.342 nan 8.270 nan 0.000 0.433 98 A N 0.672 123.514 122.820 0.038 0.000 1.883 98 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 98 A C 2.089 179.684 177.584 0.019 0.000 1.186 98 A CA 1.650 53.703 52.037 0.025 0.000 0.624 98 A CB -0.882 18.131 19.000 0.022 0.000 0.822 98 A HN 0.389 nan 8.150 nan 0.000 0.444 99 L N 0.059 121.295 121.223 0.021 0.000 2.013 99 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 99 L C 2.489 179.367 176.870 0.013 0.000 1.073 99 L CA 2.659 57.509 54.840 0.017 0.000 0.753 99 L CB -0.865 41.205 42.059 0.019 0.000 0.890 99 L HN 0.559 nan 8.230 nan 0.000 0.432 100 Q N -0.522 119.290 119.800 0.020 0.000 2.061 100 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 100 Q C 2.306 178.303 176.000 -0.005 0.000 0.984 100 Q CA 2.157 57.968 55.803 0.014 0.000 0.846 100 Q CB -0.328 28.429 28.738 0.032 0.000 0.902 100 Q HN 0.601 nan 8.270 nan 0.000 0.421 101 I N 1.056 121.623 120.570 -0.005 0.000 2.361 101 I HA -0.242 3.928 4.170 -0.000 0.000 0.251 101 I C 2.520 178.627 176.117 -0.017 0.000 1.133 101 I CA 1.203 62.490 61.300 -0.022 0.000 1.413 101 I CB -0.410 37.581 38.000 -0.014 0.000 1.073 101 I HN 0.233 nan 8.210 nan 0.000 0.424 102 S N 0.530 116.226 115.700 -0.007 0.000 2.481 102 S HA -0.026 4.444 4.470 -0.000 0.000 0.231 102 S C 1.545 176.141 174.600 -0.008 0.000 0.996 102 S CA 0.586 58.783 58.200 -0.006 0.000 0.942 102 S CB -0.202 62.998 63.200 0.000 0.000 0.768 102 S HN 0.437 nan 8.310 nan 0.000 0.520 103 M N 1.605 121.199 119.600 -0.009 0.000 2.756 103 M HA 0.340 4.820 4.480 -0.000 0.000 0.320 103 M C -0.319 175.970 176.300 -0.018 0.000 1.245 103 M CA -0.241 55.053 55.300 -0.010 0.000 0.972 103 M CB -0.073 32.524 32.600 -0.005 0.000 1.327 103 M HN 0.173 nan 8.290 nan 0.000 0.505 104 N N 0.240 118.925 118.700 -0.025 0.000 2.741 104 N HA -0.135 4.605 4.740 -0.000 0.000 0.250 104 N C -0.120 175.361 175.510 -0.049 0.000 1.115 104 N CA 0.833 53.862 53.050 -0.035 0.000 0.724 104 N CB -1.092 37.378 38.487 -0.027 0.000 1.090 104 N HN 0.558 nan 8.380 nan 0.000 0.558 105 A N 0.618 123.405 122.820 -0.056 0.000 2.351 105 A HA 0.529 4.849 4.320 -0.000 0.000 0.257 105 A C -1.758 175.739 177.584 -0.145 0.000 1.087 105 A CA -0.829 51.162 52.037 -0.077 0.000 0.798 105 A CB 0.156 19.123 19.000 -0.054 0.000 1.033 105 A HN -0.037 nan 8.150 nan 0.000 0.488 106 P HA 0.220 nan 4.420 nan 0.000 0.264 106 P C -0.668 176.301 177.300 -0.552 0.000 1.183 106 P CA 0.056 62.975 63.100 -0.301 0.000 0.763 106 P CB 0.436 31.972 31.700 -0.274 0.000 0.807 107 V N 3.604 123.242 119.914 -0.460 0.000 2.713 107 V HA 0.270 4.390 4.120 -0.000 0.000 0.307 107 V C 0.555 176.335 176.094 -0.524 0.000 1.052 107 V CA -0.068 61.948 62.300 -0.475 0.000 0.967 107 V CB 1.021 32.732 31.823 -0.186 0.000 1.019 107 V HN 0.430 nan 8.190 nan 0.000 0.459 108 F N 1.840 121.792 119.950 0.005 0.000 2.647 108 F HA 0.485 5.012 4.527 0.000 0.000 0.300 108 F C 0.212 176.014 175.800 0.004 0.000 1.106 108 F CA -0.109 57.894 58.000 0.004 0.000 1.313 108 F CB 0.356 39.359 39.000 0.005 0.000 1.007 108 F HN 0.173 nan 8.300 nan 0.000 0.536 109 V N -1.388 118.596 119.914 0.117 0.000 3.156 109 V HA 0.262 4.382 4.120 -0.000 0.000 0.310 109 V C -0.951 175.166 176.094 0.038 0.000 1.234 109 V CA -1.143 61.206 62.300 0.082 0.000 1.065 109 V CB 2.512 34.382 31.823 0.078 0.000 1.088 109 V HN -0.191 nan 8.190 nan 0.000 0.451 110 D N 1.526 121.945 120.400 0.031 0.000 2.313 110 D HA 0.351 4.991 4.640 -0.000 0.000 0.239 110 D C -0.799 175.509 176.300 0.013 0.000 1.142 110 D CA -0.276 53.734 54.000 0.017 0.000 0.847 110 D CB 1.412 42.222 40.800 0.017 0.000 1.082 110 D HN 0.276 nan 8.370 nan 0.000 0.480 111 L N 4.275 125.501 121.223 0.005 0.000 2.415 111 L HA 0.126 4.466 4.340 -0.000 0.000 0.269 111 L C 1.191 178.063 176.870 0.003 0.000 1.244 111 L CA 0.165 55.007 54.840 0.003 0.000 1.113 111 L CB -0.481 41.575 42.059 -0.004 0.000 1.352 111 L HN 0.241 nan 8.230 nan 0.000 0.433 112 E N 2.548 122.752 120.200 0.006 0.000 3.079 112 E HA 0.187 4.537 4.350 -0.000 0.000 0.267 112 E C 1.339 177.941 176.600 0.004 0.000 1.509 112 E CA 0.531 56.935 56.400 0.005 0.000 1.630 112 E CB -0.309 29.395 29.700 0.007 0.000 1.373 112 E HN 0.889 nan 8.360 nan 0.000 0.439 113 G N 0.536 109.337 108.800 0.002 0.000 2.218 113 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 113 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 113 G C 0.136 175.036 174.900 0.000 0.000 0.994 113 G CA -0.606 44.495 45.100 0.001 0.000 0.637 113 G HN 0.261 nan 8.290 nan 0.000 0.505 114 E N 0.815 121.016 120.200 0.001 0.000 2.398 114 E HA 0.437 4.787 4.350 -0.000 0.000 0.263 114 E C 1.334 177.933 176.600 -0.002 0.000 1.046 114 E CA 1.046 57.447 56.400 0.001 0.000 0.908 114 E CB 1.062 30.764 29.700 0.004 0.000 0.963 114 E HN 0.601 nan 8.360 nan 0.000 0.431 115 T N -2.880 111.673 114.554 -0.002 0.000 3.029 115 T HA -0.006 4.344 4.350 -0.000 0.000 0.256 115 T C 0.302 175.000 174.700 -0.003 0.000 0.914 115 T CA -0.386 61.711 62.100 -0.004 0.000 0.880 115 T CB 0.330 69.196 68.868 -0.004 0.000 1.246 115 T HN 0.357 nan 8.240 nan 0.000 0.523 116 D N 4.005 124.404 120.400 -0.001 0.000 2.336 116 D HA 0.159 4.799 4.640 -0.000 0.000 0.249 116 D C -1.261 175.041 176.300 0.002 0.000 1.213 116 D CA -1.915 52.085 54.000 0.001 0.000 0.870 116 D CB 2.030 42.831 40.800 0.002 0.000 1.076 116 D HN -0.008 nan 8.370 nan 0.000 0.483 117 P HA -0.263 nan 4.420 nan 0.000 0.214 117 P C 1.794 179.101 177.300 0.011 0.000 1.164 117 P CA 0.706 63.808 63.100 0.004 0.000 0.942 117 P CB 0.131 31.832 31.700 0.003 0.000 0.791 118 L N -0.031 121.199 121.223 0.011 0.000 2.051 118 L HA -0.176 4.164 4.340 -0.000 0.000 0.214 118 L C 2.754 179.633 176.870 0.015 0.000 1.076 118 L CA 2.020 56.868 54.840 0.015 0.000 0.758 118 L CB -1.456 40.610 42.059 0.012 0.000 0.890 118 L HN -0.176 nan 8.230 nan 0.000 0.433 119 R N -0.295 120.212 120.500 0.011 0.000 2.120 119 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 119 R C 2.124 178.432 176.300 0.015 0.000 1.123 119 R CA 1.903 58.010 56.100 0.011 0.000 0.975 119 R CB -0.525 29.780 30.300 0.008 0.000 0.866 119 R HN 0.581 nan 8.270 nan 0.000 0.446 120 I N -0.266 120.313 120.570 0.015 0.000 2.333 120 I HA -0.102 4.068 4.170 -0.000 0.000 0.246 120 I C 2.274 178.411 176.117 0.033 0.000 1.106 120 I CA 0.987 62.298 61.300 0.020 0.000 1.411 120 I CB -0.387 37.620 38.000 0.011 0.000 1.082 120 I HN 0.243 nan 8.210 nan 0.000 0.420 121 A N 0.873 123.713 122.820 0.035 0.000 1.908 121 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 121 A C 2.372 179.981 177.584 0.043 0.000 1.181 121 A CA 1.742 53.808 52.037 0.048 0.000 0.627 121 A CB -0.639 18.386 19.000 0.042 0.000 0.818 121 A HN 0.337 nan 8.150 nan 0.000 0.445 122 M N -1.123 118.495 119.600 0.030 0.000 2.213 122 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 122 M C 2.249 178.565 176.300 0.027 0.000 1.062 122 M CA 2.002 57.317 55.300 0.024 0.000 1.105 122 M CB -0.261 32.349 32.600 0.017 0.000 1.385 122 M HN 0.501 nan 8.290 nan 0.000 0.417 123 K N 0.659 121.077 120.400 0.030 0.000 2.062 123 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 123 K C 1.621 178.247 176.600 0.043 0.000 1.051 123 K CA 1.310 57.616 56.287 0.032 0.000 0.941 123 K CB 0.094 32.612 32.500 0.030 0.000 0.719 123 K HN 0.334 nan 8.250 nan 0.000 0.440 124 E N 0.523 120.759 120.200 0.061 0.000 2.110 124 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 124 E C 1.973 178.603 176.600 0.051 0.000 0.988 124 E CA 1.043 57.492 56.400 0.082 0.000 0.804 124 E CB -0.093 29.690 29.700 0.138 0.000 0.745 124 E HN 0.191 nan 8.360 nan 0.000 0.458 125 L N 1.135 122.382 121.223 0.040 0.000 1.994 125 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 125 L C 2.279 179.160 176.870 0.017 0.000 1.071 125 L CA 2.097 56.952 54.840 0.025 0.000 0.745 125 L CB -0.728 41.344 42.059 0.023 0.000 0.892 125 L HN 0.040 nan 8.230 nan 0.000 0.431 126 A N -0.825 122.006 122.820 0.019 0.000 1.948 126 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 126 A C 1.902 179.494 177.584 0.012 0.000 1.177 126 A CA 1.942 53.988 52.037 0.014 0.000 0.636 126 A CB -0.677 18.332 19.000 0.015 0.000 0.815 126 A HN 0.674 nan 8.150 nan 0.000 0.449 127 E N -0.265 119.945 120.200 0.018 0.000 2.368 127 E HA 0.073 4.423 4.350 -0.000 0.000 0.188 127 E C -0.352 176.252 176.600 0.006 0.000 1.061 127 E CA -0.405 56.004 56.400 0.015 0.000 0.933 127 E CB 0.152 29.868 29.700 0.025 0.000 1.091 127 E HN 0.220 nan 8.360 nan 0.000 0.458 128 K N 0.756 121.156 120.400 0.000 0.000 2.948 128 K HA -0.226 4.094 4.320 -0.000 0.000 0.253 128 K C -0.146 176.433 176.600 -0.036 0.000 0.970 128 K CA 0.956 57.235 56.287 -0.014 0.000 0.716 128 K CB -1.373 31.118 32.500 -0.015 0.000 1.249 128 K HN 0.313 nan 8.250 nan 0.000 0.483 129 K N 0.311 120.692 120.400 -0.031 0.000 2.675 129 K HA 0.292 4.612 4.320 -0.000 0.000 0.213 129 K C 0.315 176.807 176.600 -0.180 0.000 1.074 129 K CA -0.081 56.154 56.287 -0.087 0.000 1.172 129 K CB 0.387 32.885 32.500 -0.003 0.000 0.927 129 K HN 0.146 nan 8.250 nan 0.000 0.471 130 I N 3.223 123.716 120.570 -0.129 0.000 2.359 130 I HA 0.157 4.327 4.170 -0.000 0.000 0.284 130 I C -1.903 174.117 176.117 -0.162 0.000 1.018 130 I CA -2.225 58.997 61.300 -0.129 0.000 1.173 130 I CB 1.357 39.349 38.000 -0.013 0.000 1.326 130 I HN -0.093 nan 8.210 nan 0.000 0.462 131 P HA 0.161 nan 4.420 nan 0.000 0.238 131 P C -0.551 176.700 177.300 -0.082 0.000 1.714 131 P CA 0.359 63.345 63.100 -0.190 0.000 0.908 131 P CB -0.023 31.512 31.700 -0.275 0.000 1.893 132 L N 0.129 121.326 121.223 -0.043 0.000 2.333 132 L HA 0.588 4.928 4.340 -0.000 0.000 0.269 132 L C 0.019 176.898 176.870 0.014 0.000 1.010 132 L CA -1.271 53.568 54.840 -0.003 0.000 0.818 132 L CB 2.502 44.571 42.059 0.016 0.000 1.306 132 L HN -0.212 nan 8.230 nan 0.000 0.430 133 V N 2.557 122.487 119.914 0.027 0.000 2.656 133 V HA 0.465 4.585 4.120 -0.000 0.000 0.307 133 V C -0.263 175.867 176.094 0.061 0.000 1.051 133 V CA -0.474 61.854 62.300 0.047 0.000 0.893 133 V CB 2.361 34.204 31.823 0.032 0.000 0.999 133 V HN 0.473 nan 8.190 nan 0.000 0.426 134 I N 4.092 124.722 120.570 0.099 0.000 2.336 134 I HA 0.500 4.670 4.170 -0.000 0.000 0.292 134 I C 0.258 176.438 176.117 0.104 0.000 0.991 134 I CA -0.401 60.959 61.300 0.100 0.000 1.227 134 I CB 1.321 39.386 38.000 0.109 0.000 1.366 134 I HN 0.552 nan 8.210 nan 0.000 0.466 135 R N 6.976 127.498 120.500 0.036 0.000 2.233 135 R HA 0.383 4.723 4.340 -0.000 0.000 0.334 135 R C -0.700 175.544 176.300 -0.094 0.000 1.037 135 R CA -0.577 55.469 56.100 -0.091 0.000 0.920 135 R CB 0.487 30.600 30.300 -0.312 0.000 1.137 135 R HN 0.546 nan 8.270 nan 0.000 0.492 136 R N 4.023 124.533 120.500 0.018 0.000 2.216 136 R HA 0.148 4.488 4.340 -0.000 0.000 0.332 136 R C -0.875 175.455 176.300 0.050 0.000 1.056 136 R CA -0.305 55.847 56.100 0.086 0.000 0.901 136 R CB 0.603 30.978 30.300 0.124 0.000 1.039 136 R HN 0.460 nan 8.270 nan 0.000 0.456 137 Y N 2.485 122.861 120.300 0.127 0.000 2.301 137 Y HA 0.271 4.821 4.550 0.000 0.000 0.325 137 Y C 0.709 176.679 175.900 0.117 0.000 1.203 137 Y CA -0.567 57.625 58.100 0.153 0.000 1.255 137 Y CB 0.828 39.342 38.460 0.091 0.000 1.232 137 Y HN 0.266 nan 8.280 nan 0.000 0.501 138 L N 4.731 126.114 121.223 0.267 0.000 2.344 138 L HA 0.331 4.671 4.340 -0.000 0.000 0.272 138 L C -1.202 175.757 176.870 0.148 0.000 1.035 138 L CA -1.980 52.959 54.840 0.165 0.000 0.807 138 L CB 1.421 43.552 42.059 0.120 0.000 1.237 138 L HN 0.470 nan 8.230 nan 0.000 0.442 139 P HA -0.229 nan 4.420 nan 0.000 0.217 139 P C 0.610 177.952 177.300 0.070 0.000 1.148 139 P CA 1.511 64.654 63.100 0.071 0.000 0.834 139 P CB 0.035 31.764 31.700 0.047 0.000 0.783 140 D N -1.382 119.064 120.400 0.076 0.000 2.323 140 D HA 0.024 4.664 4.640 -0.000 0.000 0.209 140 D C 1.617 177.971 176.300 0.090 0.000 0.973 140 D CA 1.405 55.445 54.000 0.067 0.000 0.874 140 D CB -0.473 40.358 40.800 0.051 0.000 0.930 140 D HN 0.322 nan 8.370 nan 0.000 0.521 141 G N -0.154 108.730 108.800 0.140 0.000 2.617 141 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.197 141 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.197 141 G C 0.482 175.546 174.900 0.274 0.000 1.017 141 G CA 0.262 45.480 45.100 0.196 0.000 0.713 141 G HN 0.758 nan 8.290 nan 0.000 0.481 142 S N 0.553 116.350 115.700 0.162 0.000 2.598 142 S HA 0.711 5.181 4.470 -0.000 0.000 0.256 142 S C -0.031 174.667 174.600 0.163 0.000 1.350 142 S CA 0.747 58.987 58.200 0.066 0.000 0.984 142 S CB 0.860 64.038 63.200 -0.037 0.000 0.930 142 S HN 1.855 nan 8.310 nan 0.000 0.577 143 F N -2.898 117.029 119.950 -0.038 0.000 2.713 143 F HA 0.775 5.302 4.527 0.000 0.000 0.311 143 F C -1.118 174.634 175.800 -0.080 0.000 1.141 143 F CA -1.121 56.802 58.000 -0.128 0.000 0.939 143 F CB 0.982 39.724 39.000 -0.429 0.000 1.325 143 F HN 0.609 nan 8.300 nan 0.000 0.453 144 E N 0.305 120.647 120.200 0.236 0.000 2.277 144 E HA 0.440 4.790 4.350 -0.000 0.000 0.266 144 E C -1.841 174.934 176.600 0.292 0.000 0.901 144 E CA -1.098 55.422 56.400 0.200 0.000 0.782 144 E CB 2.323 32.211 29.700 0.314 0.000 1.228 144 E HN 0.516 nan 8.360 nan 0.000 0.424 145 D N 1.299 121.777 120.400 0.131 0.000 2.408 145 D HA 0.341 4.981 4.640 -0.000 0.000 0.243 145 D C -1.431 174.848 176.300 -0.036 0.000 1.075 145 D CA -0.253 53.815 54.000 0.113 0.000 0.832 145 D CB 0.654 41.496 40.800 0.070 0.000 1.162 145 D HN 0.178 nan 8.370 nan 0.000 0.515 146 W N 1.555 122.861 121.300 0.010 0.000 2.739 146 W HA 0.353 5.013 4.660 -0.000 0.000 0.331 146 W C 0.215 176.730 176.519 -0.007 0.000 1.049 146 W CA -0.921 56.425 57.345 0.000 0.000 1.234 146 W CB 1.345 30.808 29.460 0.004 0.000 1.404 146 W HN 0.211 nan 8.180 nan 0.000 0.477 147 S N 0.658 116.457 115.700 0.164 0.000 2.584 147 S HA 0.225 4.695 4.470 -0.000 0.000 0.273 147 S C 0.626 175.291 174.600 0.108 0.000 1.311 147 S CA -0.726 57.529 58.200 0.092 0.000 1.034 147 S CB 1.470 64.686 63.200 0.027 0.000 0.939 147 S HN 0.379 nan 8.310 nan 0.000 0.513 148 V N 2.431 122.383 119.914 0.062 0.000 2.392 148 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 148 V C 2.660 178.774 176.094 0.033 0.000 1.059 148 V CA 2.321 64.648 62.300 0.046 0.000 1.051 148 V CB -1.214 30.621 31.823 0.020 0.000 0.658 148 V HN 0.973 nan 8.190 nan 0.000 0.455 149 E N -0.208 120.002 120.200 0.017 0.000 2.058 149 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 149 E C 2.299 178.913 176.600 0.022 0.000 0.997 149 E CA 1.710 58.112 56.400 0.003 0.000 0.801 149 E CB -0.116 29.575 29.700 -0.016 0.000 0.746 149 E HN 0.690 nan 8.360 nan 0.000 0.450 150 E N 0.451 120.684 120.200 0.056 0.000 2.031 150 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 150 E C 0.398 177.061 176.600 0.105 0.000 0.994 150 E CA 0.299 56.755 56.400 0.094 0.000 0.800 150 E CB -0.207 29.598 29.700 0.174 0.000 0.752 150 E HN 0.212 nan 8.360 nan 0.000 0.447 151 L N 2.351 123.651 121.223 0.129 0.000 2.640 151 L HA -0.089 4.251 4.340 -0.000 0.000 0.280 151 L C 0.304 177.141 176.870 -0.054 0.000 1.229 151 L CA 0.158 55.017 54.840 0.032 0.000 0.919 151 L CB -0.128 41.942 42.059 0.019 0.000 1.168 151 L HN 0.121 nan 8.230 nan 0.000 0.496 152 I N 3.934 124.399 120.570 -0.174 0.000 2.441 152 I HA 0.112 4.282 4.170 -0.000 0.000 0.287 152 I C -0.039 176.008 176.117 -0.115 0.000 1.049 152 I CA -0.338 60.818 61.300 -0.240 0.000 1.381 152 I CB 1.306 38.929 38.000 -0.628 0.000 1.409 152 I HN 0.228 nan 8.210 nan 0.000 0.523 153 V N 5.663 125.555 119.914 -0.037 0.000 2.277 153 V HA 0.294 4.414 4.120 -0.000 0.000 0.269 153 V C -0.394 175.735 176.094 0.057 0.000 1.036 153 V CA -0.216 62.096 62.300 0.020 0.000 0.821 153 V CB 0.795 32.622 31.823 0.007 0.000 1.052 153 V HN 0.670 nan 8.190 nan 0.000 0.462 154 D N 5.379 125.851 120.400 0.121 0.000 2.479 154 D HA 0.535 5.175 4.640 -0.000 0.000 0.246 154 D C -0.974 175.369 176.300 0.072 0.000 1.336 154 D CA -0.095 53.975 54.000 0.116 0.000 0.967 154 D CB 1.429 42.352 40.800 0.205 0.000 1.275 154 D HN 0.347 nan 8.370 nan 0.000 0.577 155 L N 0.000 121.236 121.223 0.022 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 155 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502