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 1r9t_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 0.000 176.505 176.600 -0.159 0.000 0.988 72 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 72 K CB 0.000 32.446 32.500 -0.090 0.000 1.064 73 A N 0.296 122.954 122.820 -0.271 0.000 5.463 73 A HA 0.704 5.024 4.320 -0.001 0.000 0.118 73 A C -1.744 175.458 177.584 -0.636 0.000 1.089 73 A CA -0.277 51.429 52.037 -0.551 0.000 1.812 73 A CB 1.139 19.882 19.000 -0.427 0.000 2.637 73 A HN 0.245 nan 8.150 nan 0.000 1.194 74 I N 0.625 120.889 120.570 -0.510 0.000 2.640 74 I HA 0.116 4.286 4.170 -0.001 0.000 0.299 74 I C -2.748 173.204 176.117 -0.274 0.000 1.716 74 I CA -0.640 60.463 61.300 -0.328 0.000 1.181 74 I CB -0.113 37.715 38.000 -0.286 0.000 1.643 74 I HN 0.673 nan 8.210 nan 0.000 0.475 75 P HA -0.070 nan 4.420 nan 0.000 0.267 75 P C 0.914 178.110 177.300 -0.174 0.000 1.175 75 P CA 0.002 63.005 63.100 -0.161 0.000 0.763 75 P CB 0.944 32.570 31.700 -0.124 0.000 0.795 76 K N 1.293 121.594 120.400 -0.165 0.000 2.270 76 K HA -0.255 4.064 4.320 -0.001 0.000 0.208 76 K C 0.559 177.048 176.600 -0.186 0.000 1.041 76 K CA 1.910 58.087 56.287 -0.182 0.000 0.935 76 K CB -0.078 32.349 32.500 -0.121 0.000 0.731 76 K HN 0.460 nan 8.250 nan 0.000 0.482 77 D N -0.667 119.652 120.400 -0.135 0.000 2.442 77 D HA 0.177 4.816 4.640 -0.001 0.000 0.254 77 D C -0.469 175.780 176.300 -0.086 0.000 1.069 77 D CA -0.256 53.688 54.000 -0.093 0.000 1.017 77 D CB 1.277 42.037 40.800 -0.067 0.000 1.172 77 D HN 0.204 nan 8.370 nan 0.000 0.561 78 Q N -0.318 119.455 119.800 -0.045 0.000 2.461 78 Q HA -0.204 4.135 4.340 -0.001 0.000 0.298 78 Q C -0.737 175.260 176.000 -0.005 0.000 1.399 78 Q CA 0.741 56.529 55.803 -0.025 0.000 0.778 78 Q CB -0.670 28.042 28.738 -0.043 0.000 1.130 78 Q HN 0.240 nan 8.270 nan 0.000 0.407 79 R N -1.455 119.062 120.500 0.028 0.000 2.566 79 R HA 0.655 4.995 4.340 -0.001 0.000 0.271 79 R C -0.165 176.249 176.300 0.191 0.000 1.071 79 R CA 0.533 56.695 56.100 0.103 0.000 0.915 79 R CB 1.360 31.639 30.300 -0.036 0.000 1.228 79 R HN 0.158 nan 8.270 nan 0.000 0.449 80 A N 1.040 124.009 122.820 0.249 0.000 1.853 80 A HA 0.203 4.523 4.320 -0.001 0.000 0.204 80 A C 0.105 177.794 177.584 0.176 0.000 1.724 80 A CA 0.124 52.271 52.037 0.182 0.000 1.105 80 A CB 0.087 19.165 19.000 0.130 0.000 1.101 80 A HN 0.593 nan 8.150 nan 0.000 0.495 81 T N 3.472 118.156 114.554 0.216 0.000 2.567 81 T HA 0.048 4.397 4.350 -0.001 0.000 0.218 81 T C 0.508 175.215 174.700 0.012 0.000 1.017 81 T CA 1.211 63.397 62.100 0.145 0.000 1.161 81 T CB -0.460 68.616 68.868 0.346 0.000 1.010 81 T HN 0.595 nan 8.240 nan 0.000 0.447 82 T N 6.462 120.977 114.554 -0.065 0.000 2.898 82 T HA 0.042 4.391 4.350 -0.001 0.000 0.331 82 T C -0.906 173.694 174.700 -0.167 0.000 1.085 82 T CA -0.786 61.273 62.100 -0.068 0.000 1.129 82 T CB 0.218 69.053 68.868 -0.054 0.000 1.054 82 T HN 0.497 nan 8.240 nan 0.000 0.540 83 P HA 0.047 nan 4.420 nan 0.000 0.238 83 P C 0.101 177.372 177.300 -0.048 0.000 1.183 83 P CA 0.336 63.421 63.100 -0.025 0.000 0.813 83 P CB 0.219 32.056 31.700 0.229 0.000 0.944 84 Y N 0.596 120.813 120.300 -0.139 0.000 2.426 84 Y HA 0.201 4.750 4.550 -0.001 0.000 0.344 84 Y C 1.490 177.304 175.900 -0.144 0.000 1.256 84 Y CA -0.244 57.799 58.100 -0.096 0.000 1.451 84 Y CB -0.072 38.351 38.460 -0.062 0.000 1.342 84 Y HN -0.114 nan 8.280 nan 0.000 0.600 85 M N 2.004 121.589 119.600 -0.025 0.000 2.318 85 M HA 0.341 4.821 4.480 -0.001 0.000 0.347 85 M C -0.268 176.023 176.300 -0.015 0.000 1.175 85 M CA -0.395 54.871 55.300 -0.057 0.000 1.075 85 M CB 0.837 33.405 32.600 -0.053 0.000 1.614 85 M HN 0.768 nan 8.290 nan 0.000 0.456 86 T N 1.293 115.841 114.554 -0.011 0.000 2.913 86 T HA 0.305 4.654 4.350 -0.001 0.000 0.287 86 T C 1.005 175.716 174.700 0.019 0.000 1.008 86 T CA -0.693 61.428 62.100 0.036 0.000 1.067 86 T CB 1.066 70.011 68.868 0.128 0.000 0.996 86 T HN 0.858 nan 8.240 nan 0.000 0.513 87 K N 0.988 121.372 120.400 -0.027 0.000 2.034 87 K HA -0.283 4.037 4.320 -0.001 0.000 0.214 87 K C 1.557 178.084 176.600 -0.122 0.000 1.051 87 K CA 1.905 58.110 56.287 -0.137 0.000 0.931 87 K CB -1.132 31.175 32.500 -0.323 0.000 0.715 87 K HN 0.699 nan 8.250 nan 0.000 0.446 88 Y N 2.130 122.419 120.300 -0.018 0.000 2.315 88 Y HA -0.131 4.418 4.550 -0.001 0.000 0.288 88 Y C 2.356 178.243 175.900 -0.022 0.000 1.154 88 Y CA 1.561 59.649 58.100 -0.020 0.000 1.229 88 Y CB -0.273 38.174 38.460 -0.023 0.000 0.980 88 Y HN 0.293 nan 8.280 nan 0.000 0.540 89 E N 0.101 120.368 120.200 0.112 0.000 2.047 89 E HA -0.233 4.117 4.350 -0.001 0.000 0.191 89 E C 2.199 178.819 176.600 0.033 0.000 0.987 89 E CA 1.101 57.535 56.400 0.056 0.000 0.799 89 E CB -0.173 29.540 29.700 0.022 0.000 0.752 89 E HN 0.401 nan 8.360 nan 0.000 0.449 90 R N 1.413 121.921 120.500 0.014 0.000 2.113 90 R HA -0.253 4.087 4.340 -0.001 0.000 0.231 90 R C 2.245 178.544 176.300 -0.001 0.000 1.129 90 R CA 2.187 58.285 56.100 -0.002 0.000 0.915 90 R CB -0.792 29.495 30.300 -0.021 0.000 0.837 90 R HN 0.119 nan 8.270 nan 0.000 0.430 91 A N 0.829 123.641 122.820 -0.013 0.000 1.836 91 A HA -0.412 3.907 4.320 -0.001 0.000 0.269 91 A C 2.303 179.892 177.584 0.009 0.000 2.597 91 A CA 3.032 55.063 52.037 -0.009 0.000 0.810 91 A CB -1.159 17.844 19.000 0.005 0.000 0.833 91 A HN 0.738 nan 8.150 nan 0.000 0.542 92 R N -1.877 118.636 120.500 0.023 0.000 2.254 92 R HA 0.196 4.535 4.340 -0.001 0.000 0.193 92 R C 1.823 178.134 176.300 0.018 0.000 0.929 92 R CA 0.758 56.871 56.100 0.021 0.000 1.038 92 R CB -0.278 30.039 30.300 0.027 0.000 1.009 92 R HN 0.368 nan 8.270 nan 0.000 0.512 93 I N 2.133 122.715 120.570 0.021 0.000 2.058 93 I HA -0.284 3.886 4.170 -0.001 0.000 0.235 93 I C 2.355 178.483 176.117 0.018 0.000 1.053 93 I CA 1.337 62.653 61.300 0.026 0.000 1.313 93 I CB -0.700 37.318 38.000 0.030 0.000 1.039 93 I HN 0.186 nan 8.210 nan 0.000 0.396 94 L N -0.103 121.127 121.223 0.011 0.000 2.107 94 L HA -0.407 3.933 4.340 -0.001 0.000 0.242 94 L C 2.463 179.334 176.870 0.001 0.000 1.115 94 L CA 2.171 57.012 54.840 0.002 0.000 0.842 94 L CB -1.655 40.401 42.059 -0.004 0.000 0.941 94 L HN 0.535 nan 8.230 nan 0.000 0.448 95 G N -1.059 107.742 108.800 0.002 0.000 2.839 95 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.221 95 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.221 95 G C 1.299 176.201 174.900 0.002 0.000 1.271 95 G CA 1.954 47.055 45.100 0.001 0.000 0.789 95 G HN 0.464 nan 8.290 nan 0.000 0.659 96 T N 0.522 115.081 114.554 0.008 0.000 2.802 96 T HA -0.162 4.187 4.350 -0.001 0.000 0.269 96 T C 2.364 177.070 174.700 0.011 0.000 1.062 96 T CA 1.535 63.642 62.100 0.012 0.000 1.133 96 T CB -0.150 68.729 68.868 0.020 0.000 0.852 96 T HN 0.152 nan 8.240 nan 0.000 0.485 97 R N 1.585 122.091 120.500 0.010 0.000 2.062 97 R HA 0.237 4.577 4.340 -0.001 0.000 0.229 97 R C 2.592 178.879 176.300 -0.021 0.000 1.128 97 R CA 1.557 57.658 56.100 0.001 0.000 0.960 97 R CB -1.373 28.928 30.300 0.001 0.000 0.855 97 R HN 0.367 nan 8.270 nan 0.000 0.432 98 A N 2.294 125.104 122.820 -0.017 0.000 1.870 98 A HA -0.239 4.080 4.320 -0.001 0.000 0.219 98 A C 2.105 179.672 177.584 -0.028 0.000 1.224 98 A CA 1.966 53.989 52.037 -0.024 0.000 0.650 98 A CB -1.220 17.770 19.000 -0.017 0.000 0.836 98 A HN 0.352 nan 8.150 nan 0.000 0.454 99 L N 0.351 121.563 121.223 -0.018 0.000 1.991 99 L HA -0.304 4.035 4.340 -0.001 0.000 0.221 99 L C 2.610 179.466 176.870 -0.022 0.000 1.079 99 L CA 3.131 57.962 54.840 -0.016 0.000 0.778 99 L CB -1.685 40.369 42.059 -0.008 0.000 0.893 99 L HN 0.717 nan 8.230 nan 0.000 0.437 100 Q N -0.612 119.175 119.800 -0.022 0.000 2.167 100 Q HA -0.102 4.238 4.340 -0.001 0.000 0.202 100 Q C 2.039 178.002 176.000 -0.061 0.000 0.970 100 Q CA 1.723 57.508 55.803 -0.030 0.000 0.855 100 Q CB -0.568 28.164 28.738 -0.010 0.000 0.911 100 Q HN 0.597 nan 8.270 nan 0.000 0.438 101 I N 1.614 122.135 120.570 -0.081 0.000 2.053 101 I HA -0.397 3.772 4.170 -0.001 0.000 0.236 101 I C 2.526 178.601 176.117 -0.069 0.000 1.038 101 I CA 1.645 62.885 61.300 -0.101 0.000 1.304 101 I CB -1.109 36.835 38.000 -0.093 0.000 1.023 101 I HN 0.398 nan 8.210 nan 0.000 0.395 102 S N 1.106 116.776 115.700 -0.050 0.000 2.453 102 S HA -0.258 4.211 4.470 -0.001 0.000 0.250 102 S C 1.228 175.810 174.600 -0.030 0.000 1.044 102 S CA 1.680 59.859 58.200 -0.035 0.000 1.010 102 S CB -0.703 62.480 63.200 -0.027 0.000 0.793 102 S HN 0.480 nan 8.310 nan 0.000 0.493 103 M N 2.199 121.781 119.600 -0.031 0.000 3.074 103 M HA 0.319 4.799 4.480 -0.001 0.000 0.252 103 M C -0.436 175.849 176.300 -0.026 0.000 1.181 103 M CA -0.362 54.924 55.300 -0.023 0.000 0.771 103 M CB 0.301 32.892 32.600 -0.015 0.000 1.375 103 M HN 0.218 nan 8.290 nan 0.000 0.512 104 N N 0.268 118.948 118.700 -0.034 0.000 2.689 104 N HA -0.185 4.555 4.740 -0.001 0.000 0.263 104 N C -0.486 175.000 175.510 -0.040 0.000 0.987 104 N CA 0.723 53.751 53.050 -0.037 0.000 0.782 104 N CB -1.029 37.444 38.487 -0.022 0.000 0.903 104 N HN 0.631 nan 8.380 nan 0.000 0.547 105 A N 0.003 122.785 122.820 -0.064 0.000 2.281 105 A HA 0.830 5.150 4.320 -0.001 0.000 0.329 105 A C -2.067 175.428 177.584 -0.147 0.000 1.122 105 A CA -1.456 50.542 52.037 -0.064 0.000 0.850 105 A CB 0.832 19.817 19.000 -0.026 0.000 1.207 105 A HN 0.165 nan 8.150 nan 0.000 0.495 106 P HA 0.439 nan 4.420 nan 0.000 0.274 106 P C -0.780 176.160 177.300 -0.601 0.000 1.246 106 P CA -0.411 62.540 63.100 -0.249 0.000 0.795 106 P CB 0.686 32.375 31.700 -0.018 0.000 1.006 107 V N 0.974 120.600 119.914 -0.479 0.000 2.769 107 V HA 0.437 4.556 4.120 -0.001 0.000 0.312 107 V C -0.529 175.268 176.094 -0.497 0.000 1.058 107 V CA -0.321 61.656 62.300 -0.539 0.000 0.952 107 V CB 1.044 32.736 31.823 -0.217 0.000 1.019 107 V HN 0.386 nan 8.190 nan 0.000 0.445 108 F N 3.446 123.398 119.950 0.004 0.000 2.597 108 F HA 0.717 5.244 4.527 -0.000 0.000 0.336 108 F C -0.293 175.509 175.800 0.004 0.000 1.432 108 F CA -0.483 57.519 58.000 0.004 0.000 1.120 108 F CB 0.521 39.525 39.000 0.006 0.000 1.253 108 F HN 0.124 nan 8.300 nan 0.000 0.546 109 V N -1.287 118.685 119.914 0.098 0.000 0.000 109 V HA 0.431 4.550 4.120 -0.001 0.000 0.000 109 V C -1.745 174.368 176.094 0.031 0.000 0.000 109 V CA -1.051 61.284 62.300 0.058 0.000 0.000 109 V CB 2.672 34.505 31.823 0.016 0.000 0.000 109 V HN 0.068 nan 8.190 nan 0.000 0.000 110 D N 0.882 121.294 120.400 0.019 0.000 2.473 110 D HA 0.606 5.246 4.640 -0.001 0.000 0.253 110 D C -1.196 175.105 176.300 0.001 0.000 1.233 110 D CA -0.353 53.654 54.000 0.010 0.000 0.908 110 D CB 1.169 41.980 40.800 0.019 0.000 1.170 110 D HN 0.321 nan 8.370 nan 0.000 0.558 111 L N 3.579 124.798 121.223 -0.007 0.000 2.401 111 L HA 0.203 4.542 4.340 -0.001 0.000 0.283 111 L C 1.634 178.499 176.870 -0.008 0.000 1.151 111 L CA 0.083 54.916 54.840 -0.011 0.000 0.942 111 L CB -0.166 41.882 42.059 -0.018 0.000 1.283 111 L HN 0.591 nan 8.230 nan 0.000 0.442 112 E N 2.823 123.020 120.200 -0.005 0.000 2.526 112 E HA -0.068 4.282 4.350 -0.001 0.000 0.206 112 E C 0.569 177.166 176.600 -0.005 0.000 1.139 112 E CA 0.611 57.009 56.400 -0.003 0.000 0.913 112 E CB 0.039 29.738 29.700 -0.001 0.000 0.868 112 E HN 0.882 nan 8.360 nan 0.000 0.564 113 G N 1.459 110.255 108.800 -0.007 0.000 2.953 113 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.203 113 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.203 113 G C -0.648 174.245 174.900 -0.010 0.000 1.094 113 G CA -0.268 44.827 45.100 -0.009 0.000 1.016 113 G HN 0.211 nan 8.290 nan 0.000 0.535 114 E N -0.147 120.045 120.200 -0.013 0.000 2.277 114 E HA 0.648 4.998 4.350 -0.001 0.000 0.266 114 E C 0.897 177.485 176.600 -0.020 0.000 0.901 114 E CA -0.301 56.089 56.400 -0.016 0.000 0.782 114 E CB 1.894 31.584 29.700 -0.017 0.000 1.228 114 E HN 0.275 nan 8.360 nan 0.000 0.424 115 T N -2.164 112.379 114.554 -0.020 0.000 3.071 115 T HA -0.036 4.313 4.350 -0.001 0.000 0.239 115 T C 0.629 175.314 174.700 -0.025 0.000 0.997 115 T CA -0.117 61.970 62.100 -0.022 0.000 1.134 115 T CB -0.120 68.738 68.868 -0.018 0.000 0.928 115 T HN 0.334 nan 8.240 nan 0.000 0.453 116 D N 4.862 125.249 120.400 -0.022 0.000 2.426 116 D HA 0.090 4.729 4.640 -0.001 0.000 0.261 116 D C -0.722 175.561 176.300 -0.027 0.000 1.245 116 D CA -1.693 52.294 54.000 -0.022 0.000 0.917 116 D CB 0.946 41.735 40.800 -0.018 0.000 1.123 116 D HN 0.106 nan 8.370 nan 0.000 0.508 117 P HA -0.300 nan 4.420 nan 0.000 0.219 117 P C 1.710 178.990 177.300 -0.032 0.000 1.158 117 P CA 0.932 64.010 63.100 -0.036 0.000 0.895 117 P CB 0.247 31.926 31.700 -0.034 0.000 0.792 118 L N 0.044 121.252 121.223 -0.025 0.000 1.971 118 L HA -0.139 4.200 4.340 -0.001 0.000 0.215 118 L C 3.016 179.873 176.870 -0.021 0.000 1.072 118 L CA 2.052 56.879 54.840 -0.021 0.000 0.758 118 L CB -1.121 40.928 42.059 -0.018 0.000 0.889 118 L HN -0.241 nan 8.230 nan 0.000 0.433 119 R N -0.903 119.585 120.500 -0.020 0.000 2.139 119 R HA -0.190 4.149 4.340 -0.001 0.000 0.243 119 R C 2.012 178.299 176.300 -0.020 0.000 1.145 119 R CA 1.750 57.839 56.100 -0.019 0.000 0.976 119 R CB -0.396 29.894 30.300 -0.017 0.000 0.866 119 R HN 0.374 nan 8.270 nan 0.000 0.449 120 I N 0.106 120.660 120.570 -0.028 0.000 2.070 120 I HA -0.283 3.886 4.170 -0.001 0.000 0.224 120 I C 2.317 178.416 176.117 -0.031 0.000 1.049 120 I CA 1.795 63.075 61.300 -0.035 0.000 1.334 120 I CB -0.718 37.251 38.000 -0.052 0.000 1.095 120 I HN 0.168 nan 8.210 nan 0.000 0.391 121 A N -0.029 122.769 122.820 -0.036 0.000 2.001 121 A HA -0.362 3.957 4.320 -0.001 0.000 0.224 121 A C 2.355 179.934 177.584 -0.008 0.000 1.203 121 A CA 2.619 54.642 52.037 -0.022 0.000 0.667 121 A CB -0.960 18.029 19.000 -0.019 0.000 0.823 121 A HN 0.543 nan 8.150 nan 0.000 0.473 122 M N -1.350 118.243 119.600 -0.012 0.000 2.065 122 M HA -0.190 4.289 4.480 -0.001 0.000 0.259 122 M C 2.231 178.528 176.300 -0.005 0.000 1.069 122 M CA 2.280 57.575 55.300 -0.009 0.000 1.110 122 M CB -0.360 32.233 32.600 -0.012 0.000 1.328 122 M HN 0.505 nan 8.290 nan 0.000 0.405 123 K N 0.463 120.859 120.400 -0.006 0.000 2.525 123 K HA -0.082 4.237 4.320 -0.001 0.000 0.192 123 K C 0.911 177.516 176.600 0.008 0.000 1.029 123 K CA 0.682 56.969 56.287 -0.000 0.000 1.029 123 K CB 0.163 32.661 32.500 -0.003 0.000 0.814 123 K HN 0.327 nan 8.250 nan 0.000 0.503 124 E N 0.091 120.297 120.200 0.010 0.000 2.465 124 E HA -0.010 4.340 4.350 -0.001 0.000 0.191 124 E C 1.096 177.727 176.600 0.051 0.000 1.053 124 E CA -0.073 56.347 56.400 0.034 0.000 0.869 124 E CB 0.378 30.098 29.700 0.032 0.000 0.977 124 E HN 0.296 nan 8.360 nan 0.000 0.483 125 L N -1.261 119.980 121.223 0.031 0.000 2.624 125 L HA 0.377 4.716 4.340 -0.001 0.000 0.222 125 L C 1.261 178.140 176.870 0.015 0.000 1.046 125 L CA 0.373 55.230 54.840 0.028 0.000 0.872 125 L CB 0.464 42.535 42.059 0.020 0.000 1.190 125 L HN -0.095 nan 8.230 nan 0.000 0.487 126 A N 0.404 123.229 122.820 0.008 0.000 2.916 126 A HA 0.340 4.660 4.320 -0.001 0.000 0.254 126 A C -0.069 177.520 177.584 0.008 0.000 1.544 126 A CA 0.054 52.093 52.037 0.003 0.000 1.224 126 A CB -0.808 18.188 19.000 -0.007 0.000 1.012 126 A HN 0.511 nan 8.150 nan 0.000 0.636 127 E N 0.181 120.392 120.200 0.019 0.000 3.191 127 E HA 0.101 4.451 4.350 -0.001 0.000 0.303 127 E C -0.464 176.155 176.600 0.032 0.000 1.197 127 E CA -0.400 56.013 56.400 0.021 0.000 0.901 127 E CB 0.509 30.224 29.700 0.024 0.000 1.446 127 E HN 0.326 nan 8.360 nan 0.000 0.385 128 K N 1.743 122.159 120.400 0.025 0.000 4.240 128 K HA -0.225 4.095 4.320 -0.001 0.000 0.255 128 K C -0.283 176.345 176.600 0.047 0.000 0.668 128 K CA 0.919 57.225 56.287 0.032 0.000 0.544 128 K CB -0.397 32.116 32.500 0.021 0.000 1.941 128 K HN 0.266 nan 8.250 nan 0.000 0.410 129 K N 1.140 121.582 120.400 0.070 0.000 2.598 129 K HA 0.313 4.632 4.320 -0.001 0.000 0.226 129 K C -0.428 176.270 176.600 0.162 0.000 1.156 129 K CA -0.047 56.300 56.287 0.099 0.000 1.122 129 K CB 0.399 32.972 32.500 0.123 0.000 1.739 129 K HN 0.167 nan 8.250 nan 0.000 0.472 130 I N 2.511 123.150 120.570 0.115 0.000 2.724 130 I HA 0.099 4.268 4.170 -0.001 0.000 0.284 130 I C -2.565 173.613 176.117 0.100 0.000 1.388 130 I CA -1.280 60.113 61.300 0.155 0.000 1.081 130 I CB 3.030 41.096 38.000 0.111 0.000 1.368 130 I HN 0.151 nan 8.210 nan 0.000 0.429 131 P HA 0.384 nan 4.420 nan 0.000 0.239 131 P C -1.051 176.288 177.300 0.065 0.000 1.880 131 P CA -0.081 63.055 63.100 0.060 0.000 1.088 131 P CB 0.268 31.974 31.700 0.009 0.000 1.721 132 L N -0.133 121.137 121.223 0.078 0.000 2.330 132 L HA 0.653 4.992 4.340 -0.001 0.000 0.271 132 L C -0.203 176.721 176.870 0.090 0.000 1.013 132 L CA -1.250 53.639 54.840 0.081 0.000 0.816 132 L CB 2.738 44.847 42.059 0.083 0.000 1.287 132 L HN -0.222 nan 8.230 nan 0.000 0.435 133 V N 3.786 123.758 119.914 0.096 0.000 2.524 133 V HA 0.369 4.488 4.120 -0.001 0.000 0.297 133 V C 0.048 176.225 176.094 0.138 0.000 1.035 133 V CA -0.455 61.921 62.300 0.127 0.000 0.867 133 V CB 2.123 34.020 31.823 0.122 0.000 1.004 133 V HN 0.434 nan 8.190 nan 0.000 0.426 134 I N 5.143 125.814 120.570 0.170 0.000 2.634 134 I HA 0.292 4.462 4.170 -0.001 0.000 0.284 134 I C 0.746 177.010 176.117 0.245 0.000 1.124 134 I CA 0.101 61.501 61.300 0.168 0.000 1.417 134 I CB 0.894 38.990 38.000 0.160 0.000 1.396 134 I HN 0.629 nan 8.210 nan 0.000 0.571 135 R N 5.964 126.583 120.500 0.199 0.000 3.050 135 R HA 0.259 4.598 4.340 -0.001 0.000 0.275 135 R C -0.383 176.110 176.300 0.322 0.000 1.373 135 R CA -0.656 55.589 56.100 0.241 0.000 1.612 135 R CB 0.104 30.484 30.300 0.134 0.000 1.218 135 R HN 0.486 nan 8.270 nan 0.000 0.621 136 R N 2.357 123.093 120.500 0.394 0.000 2.488 136 R HA -0.046 4.294 4.340 -0.001 0.000 0.317 136 R C -0.787 175.787 176.300 0.457 0.000 0.941 136 R CA 0.567 56.878 56.100 0.352 0.000 1.076 136 R CB 0.161 30.646 30.300 0.308 0.000 0.917 136 R HN 0.290 nan 8.270 nan 0.000 0.407 137 Y N 2.944 123.275 120.300 0.052 0.000 2.323 137 Y HA 0.228 4.778 4.550 -0.001 0.000 0.331 137 Y C 0.793 176.743 175.900 0.083 0.000 1.092 137 Y CA -1.056 57.087 58.100 0.072 0.000 1.150 137 Y CB 0.669 39.122 38.460 -0.011 0.000 1.200 137 Y HN 0.368 nan 8.280 nan 0.000 0.472 138 L N 5.313 126.699 121.223 0.271 0.000 2.472 138 L HA 0.208 4.548 4.340 -0.001 0.000 0.260 138 L C -1.333 175.628 176.870 0.150 0.000 1.209 138 L CA -1.538 53.403 54.840 0.168 0.000 0.817 138 L CB 0.607 42.747 42.059 0.136 0.000 1.106 138 L HN 0.514 nan 8.230 nan 0.000 0.479 139 P HA 0.034 nan 4.420 nan 0.000 0.257 139 P C -0.337 177.013 177.300 0.082 0.000 1.325 139 P CA 0.040 63.193 63.100 0.088 0.000 0.850 139 P CB 0.023 31.757 31.700 0.057 0.000 1.324 140 D N -0.382 120.071 120.400 0.088 0.000 2.355 140 D HA 0.121 4.760 4.640 -0.001 0.000 0.233 140 D C 1.550 177.900 176.300 0.084 0.000 0.997 140 D CA 1.224 55.267 54.000 0.071 0.000 0.920 140 D CB -0.932 39.898 40.800 0.050 0.000 1.063 140 D HN 0.109 nan 8.370 nan 0.000 0.465 141 G N -0.963 107.894 108.800 0.096 0.000 4.260 141 G HA2 0.229 4.189 3.960 -0.001 0.000 0.204 141 G HA3 0.229 4.189 3.960 -0.001 0.000 0.204 141 G C 0.117 175.070 174.900 0.089 0.000 0.952 141 G CA 0.369 45.526 45.100 0.095 0.000 0.815 141 G HN 0.605 nan 8.290 nan 0.000 0.465 142 S N -0.011 115.757 115.700 0.114 0.000 2.788 142 S HA 0.950 5.419 4.470 -0.001 0.000 0.291 142 S C -0.570 174.186 174.600 0.260 0.000 1.061 142 S CA -0.615 57.685 58.200 0.166 0.000 0.923 142 S CB 2.023 65.265 63.200 0.069 0.000 1.339 142 S HN 1.629 nan 8.310 nan 0.000 0.591 143 F N -1.294 118.607 119.950 -0.082 0.000 2.689 143 F HA 0.337 4.864 4.527 -0.001 0.000 0.313 143 F C -2.535 173.252 175.800 -0.022 0.000 1.054 143 F CA -0.718 57.242 58.000 -0.068 0.000 0.952 143 F CB -0.011 38.759 39.000 -0.383 0.000 1.272 143 F HN 0.668 nan 8.300 nan 0.000 0.498 144 E N 4.261 124.785 120.200 0.541 0.000 2.141 144 E HA 0.277 4.626 4.350 -0.001 0.000 0.259 144 E C -1.197 175.616 176.600 0.356 0.000 0.883 144 E CA -1.031 55.576 56.400 0.345 0.000 0.744 144 E CB 1.327 31.262 29.700 0.392 0.000 1.150 144 E HN 0.431 nan 8.360 nan 0.000 0.420 145 D N 1.954 122.458 120.400 0.174 0.000 2.382 145 D HA 0.120 4.760 4.640 -0.001 0.000 0.240 145 D C -0.619 175.527 176.300 -0.257 0.000 1.146 145 D CA 0.364 54.446 54.000 0.136 0.000 0.897 145 D CB 0.523 41.408 40.800 0.142 0.000 1.197 145 D HN 0.309 nan 8.370 nan 0.000 0.432 146 W N 0.516 121.883 121.300 0.111 0.000 2.756 146 W HA 0.280 4.940 4.660 -0.001 0.000 0.333 146 W C 0.143 176.698 176.519 0.060 0.000 1.025 146 W CA -0.824 56.569 57.345 0.079 0.000 1.246 146 W CB 0.810 30.317 29.460 0.080 0.000 1.358 146 W HN 0.240 nan 8.180 nan 0.000 0.444 147 S N 0.121 116.003 115.700 0.303 0.000 2.655 147 S HA 0.469 4.939 4.470 -0.001 0.000 0.265 147 S C 0.347 175.056 174.600 0.181 0.000 1.240 147 S CA -0.528 57.788 58.200 0.193 0.000 0.986 147 S CB 1.275 64.542 63.200 0.112 0.000 0.985 147 S HN 0.392 nan 8.310 nan 0.000 0.562 148 V N 0.474 120.459 119.914 0.118 0.000 3.644 148 V HA 0.115 4.235 4.120 -0.001 0.000 0.267 148 V C 2.125 178.260 176.094 0.068 0.000 1.277 148 V CA 0.333 62.686 62.300 0.088 0.000 1.096 148 V CB -1.143 30.726 31.823 0.077 0.000 0.828 148 V HN 0.859 nan 8.190 nan 0.000 0.446 149 E N 1.310 121.554 120.200 0.073 0.000 2.072 149 E HA -0.207 4.142 4.350 -0.001 0.000 0.191 149 E C 1.983 178.632 176.600 0.083 0.000 0.985 149 E CA 1.606 58.043 56.400 0.060 0.000 0.801 149 E CB -0.037 29.692 29.700 0.048 0.000 0.750 149 E HN 0.728 nan 8.360 nan 0.000 0.452 150 E N 1.012 121.297 120.200 0.141 0.000 2.107 150 E HA -0.056 4.294 4.350 -0.001 0.000 0.191 150 E C 0.671 177.359 176.600 0.147 0.000 0.982 150 E CA 0.269 56.782 56.400 0.188 0.000 0.809 150 E CB -0.141 29.772 29.700 0.355 0.000 0.756 150 E HN 0.163 nan 8.360 nan 0.000 0.459 151 L N 2.142 123.429 121.223 0.107 0.000 2.453 151 L HA 0.133 4.472 4.340 -0.001 0.000 0.272 151 L C 0.394 177.226 176.870 -0.063 0.000 1.182 151 L CA 0.018 54.850 54.840 -0.013 0.000 0.858 151 L CB 0.320 42.353 42.059 -0.043 0.000 1.120 151 L HN -0.017 nan 8.230 nan 0.000 0.474 152 I N 2.599 123.069 120.570 -0.166 0.000 2.577 152 I HA 0.274 4.444 4.170 -0.001 0.000 0.300 152 I C -0.243 175.723 176.117 -0.252 0.000 0.990 152 I CA -0.636 60.501 61.300 -0.273 0.000 1.283 152 I CB 1.705 39.401 38.000 -0.508 0.000 1.411 152 I HN 0.201 nan 8.210 nan 0.000 0.515 153 V N 4.751 124.550 119.914 -0.192 0.000 2.325 153 V HA 0.118 4.238 4.120 -0.001 0.000 0.280 153 V C 0.145 176.165 176.094 -0.123 0.000 1.016 153 V CA -0.190 62.037 62.300 -0.122 0.000 0.818 153 V CB 1.141 32.922 31.823 -0.070 0.000 1.019 153 V HN 0.778 nan 8.190 nan 0.000 0.434 154 D N 3.778 124.112 120.400 -0.110 0.000 2.394 154 D HA 0.146 4.786 4.640 -0.001 0.000 0.237 154 D C 1.198 177.491 176.300 -0.011 0.000 1.028 154 D CA 0.505 54.473 54.000 -0.053 0.000 0.937 154 D CB 0.059 40.895 40.800 0.060 0.000 1.072 154 D HN 0.409 nan 8.370 nan 0.000 0.457 155 L N 0.000 121.227 121.223 0.007 0.000 2.949 155 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 155 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 155 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502