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 1sfo_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 0.000 176.540 176.600 -0.100 0.000 0.988 72 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 72 K CB 0.000 32.455 32.500 -0.075 0.000 1.064 73 A N 0.361 123.022 122.820 -0.266 0.000 4.606 73 A HA 0.503 4.823 4.320 -0.001 0.000 0.186 73 A C -1.741 175.503 177.584 -0.568 0.000 1.077 73 A CA -0.261 51.511 52.037 -0.441 0.000 0.905 73 A CB 0.251 19.125 19.000 -0.210 0.000 1.747 73 A HN 0.361 nan 8.150 nan 0.000 0.872 74 I N -0.174 120.161 120.570 -0.391 0.000 2.373 74 I HA 0.103 4.272 4.170 -0.001 0.000 0.313 74 I C -2.776 173.196 176.117 -0.243 0.000 2.314 74 I CA -0.375 60.749 61.300 -0.294 0.000 1.135 74 I CB -0.483 37.330 38.000 -0.312 0.000 1.990 74 I HN 0.799 nan 8.210 nan 0.000 0.589 75 P HA 0.063 nan 4.420 nan 0.000 0.267 75 P C 0.761 177.968 177.300 -0.155 0.000 1.201 75 P CA -0.202 62.816 63.100 -0.137 0.000 0.775 75 P CB 1.087 32.726 31.700 -0.102 0.000 0.854 76 K N 0.872 121.186 120.400 -0.142 0.000 2.293 76 K HA -0.172 4.147 4.320 -0.001 0.000 0.204 76 K C 0.545 177.044 176.600 -0.169 0.000 1.045 76 K CA 1.420 57.606 56.287 -0.169 0.000 0.933 76 K CB 0.000 32.427 32.500 -0.122 0.000 0.736 76 K HN 0.406 nan 8.250 nan 0.000 0.463 77 D N 0.145 120.473 120.400 -0.120 0.000 2.539 77 D HA 0.056 4.695 4.640 -0.001 0.000 0.280 77 D C -0.237 176.019 176.300 -0.073 0.000 1.208 77 D CA -0.202 53.748 54.000 -0.083 0.000 1.088 77 D CB 0.632 41.397 40.800 -0.058 0.000 1.149 77 D HN 0.098 nan 8.370 nan 0.000 0.596 78 Q N -0.662 119.115 119.800 -0.038 0.000 2.416 78 Q HA -0.260 4.080 4.340 -0.001 0.000 0.319 78 Q C -0.701 175.296 176.000 -0.006 0.000 1.318 78 Q CA 0.760 56.550 55.803 -0.021 0.000 0.915 78 Q CB -1.034 27.682 28.738 -0.036 0.000 1.184 78 Q HN 0.064 nan 8.270 nan 0.000 0.444 79 R N -0.644 119.872 120.500 0.026 0.000 2.310 79 R HA 0.546 4.885 4.340 -0.001 0.000 0.324 79 R C 0.518 176.947 176.300 0.216 0.000 0.955 79 R CA 0.523 56.696 56.100 0.121 0.000 0.830 79 R CB 1.119 31.452 30.300 0.055 0.000 1.154 79 R HN 0.280 nan 8.270 nan 0.000 0.458 80 A N 1.851 124.793 122.820 0.203 0.000 1.993 80 A HA 0.101 4.421 4.320 -0.001 0.000 0.207 80 A C 0.454 178.123 177.584 0.142 0.000 1.224 80 A CA 0.250 52.375 52.037 0.147 0.000 0.749 80 A CB 0.081 19.133 19.000 0.086 0.000 0.884 80 A HN 0.635 nan 8.150 nan 0.000 0.467 81 T N 3.215 117.874 114.554 0.176 0.000 2.581 81 T HA 0.039 4.388 4.350 -0.001 0.000 0.227 81 T C 0.456 175.092 174.700 -0.106 0.000 1.023 81 T CA 1.092 63.233 62.100 0.068 0.000 1.158 81 T CB -0.479 68.532 68.868 0.239 0.000 1.013 81 T HN 0.578 nan 8.240 nan 0.000 0.462 82 T N 6.524 120.988 114.554 -0.150 0.000 2.902 82 T HA 0.032 4.382 4.350 -0.001 0.000 0.317 82 T C -0.951 173.565 174.700 -0.305 0.000 1.064 82 T CA -0.855 61.151 62.100 -0.157 0.000 1.130 82 T CB 0.236 69.032 68.868 -0.118 0.000 1.073 82 T HN 0.479 nan 8.240 nan 0.000 0.524 83 P HA 0.043 nan 4.420 nan 0.000 0.234 83 P C 0.096 177.380 177.300 -0.026 0.000 1.175 83 P CA 0.388 63.425 63.100 -0.106 0.000 0.801 83 P CB 0.229 32.050 31.700 0.202 0.000 0.891 84 Y N 0.418 120.615 120.300 -0.172 0.000 2.330 84 Y HA 0.249 4.798 4.550 -0.001 0.000 0.341 84 Y C 1.482 177.285 175.900 -0.161 0.000 1.278 84 Y CA -0.634 57.395 58.100 -0.118 0.000 1.453 84 Y CB -0.009 38.405 38.460 -0.077 0.000 1.342 84 Y HN -0.157 nan 8.280 nan 0.000 0.590 85 M N 1.877 121.485 119.600 0.014 0.000 2.264 85 M HA 0.297 4.777 4.480 -0.001 0.000 0.352 85 M C -0.181 176.124 176.300 0.007 0.000 1.173 85 M CA -0.537 54.748 55.300 -0.026 0.000 1.075 85 M CB 0.751 33.332 32.600 -0.032 0.000 1.621 85 M HN 0.813 nan 8.290 nan 0.000 0.457 86 T N 1.540 116.098 114.554 0.007 0.000 2.899 86 T HA 0.256 4.605 4.350 -0.001 0.000 0.295 86 T C 0.990 175.695 174.700 0.007 0.000 1.033 86 T CA -0.478 61.651 62.100 0.048 0.000 1.084 86 T CB 0.941 69.899 68.868 0.149 0.000 0.979 86 T HN 0.887 nan 8.240 nan 0.000 0.532 87 K N 1.051 121.402 120.400 -0.082 0.000 2.026 87 K HA -0.210 4.110 4.320 -0.001 0.000 0.208 87 K C 1.668 178.145 176.600 -0.206 0.000 1.048 87 K CA 1.574 57.735 56.287 -0.211 0.000 0.929 87 K CB -0.973 31.308 32.500 -0.366 0.000 0.713 87 K HN 0.713 nan 8.250 nan 0.000 0.439 88 Y N 2.250 122.545 120.300 -0.008 0.000 2.193 88 Y HA -0.182 4.367 4.550 -0.001 0.000 0.285 88 Y C 2.343 178.239 175.900 -0.007 0.000 1.166 88 Y CA 1.678 59.773 58.100 -0.008 0.000 1.181 88 Y CB -0.462 37.992 38.460 -0.010 0.000 0.976 88 Y HN 0.256 nan 8.280 nan 0.000 0.520 89 E N 0.275 120.557 120.200 0.136 0.000 2.007 89 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 89 E C 2.313 178.942 176.600 0.048 0.000 0.999 89 E CA 1.350 57.797 56.400 0.079 0.000 0.811 89 E CB -0.289 29.442 29.700 0.051 0.000 0.762 89 E HN 0.450 nan 8.360 nan 0.000 0.450 90 R N 1.391 121.904 120.500 0.021 0.000 2.094 90 R HA -0.221 4.119 4.340 -0.001 0.000 0.239 90 R C 2.305 178.608 176.300 0.004 0.000 1.137 90 R CA 1.856 57.960 56.100 0.006 0.000 0.943 90 R CB -0.577 29.714 30.300 -0.016 0.000 0.850 90 R HN 0.150 nan 8.270 nan 0.000 0.433 91 A N 1.646 124.461 122.820 -0.009 0.000 1.909 91 A HA -0.324 3.996 4.320 -0.001 0.000 0.221 91 A C 2.341 179.934 177.584 0.014 0.000 1.223 91 A CA 2.354 54.386 52.037 -0.009 0.000 0.658 91 A CB -0.856 18.134 19.000 -0.016 0.000 0.831 91 A HN 0.693 nan 8.150 nan 0.000 0.462 92 R N -1.447 119.073 120.500 0.033 0.000 2.140 92 R HA 0.082 4.422 4.340 -0.001 0.000 0.213 92 R C 1.740 178.057 176.300 0.028 0.000 1.059 92 R CA 1.058 57.177 56.100 0.031 0.000 1.000 92 R CB -0.411 29.913 30.300 0.039 0.000 0.910 92 R HN 0.325 nan 8.270 nan 0.000 0.455 93 I N 1.952 122.541 120.570 0.032 0.000 2.099 93 I HA -0.251 3.918 4.170 -0.001 0.000 0.239 93 I C 2.345 178.477 176.117 0.025 0.000 1.066 93 I CA 1.286 62.607 61.300 0.035 0.000 1.324 93 I CB -0.581 37.444 38.000 0.041 0.000 1.037 93 I HN 0.185 nan 8.210 nan 0.000 0.401 94 L N -0.109 121.124 121.223 0.017 0.000 1.997 94 L HA -0.281 4.059 4.340 -0.001 0.000 0.216 94 L C 2.520 179.393 176.870 0.006 0.000 1.074 94 L CA 1.938 56.782 54.840 0.007 0.000 0.763 94 L CB -1.395 40.663 42.059 -0.001 0.000 0.890 94 L HN 0.446 nan 8.230 nan 0.000 0.434 95 G N -0.839 107.965 108.800 0.007 0.000 2.639 95 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.216 95 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.216 95 G C 1.385 176.288 174.900 0.006 0.000 1.267 95 G CA 1.501 46.604 45.100 0.005 0.000 0.801 95 G HN 0.370 nan 8.290 nan 0.000 0.592 96 T N 0.597 115.158 114.554 0.012 0.000 2.795 96 T HA -0.225 4.125 4.350 -0.001 0.000 0.266 96 T C 2.294 177.002 174.700 0.013 0.000 1.056 96 T CA 1.779 63.888 62.100 0.014 0.000 1.141 96 T CB -0.135 68.746 68.868 0.023 0.000 0.840 96 T HN 0.275 nan 8.240 nan 0.000 0.493 97 R N 1.601 122.108 120.500 0.011 0.000 2.055 97 R HA 0.347 4.686 4.340 -0.001 0.000 0.221 97 R C 2.578 178.867 176.300 -0.018 0.000 1.154 97 R CA 1.508 57.610 56.100 0.002 0.000 0.975 97 R CB -1.374 28.932 30.300 0.009 0.000 0.869 97 R HN 0.242 nan 8.270 nan 0.000 0.437 98 A N 2.339 125.150 122.820 -0.016 0.000 1.944 98 A HA -0.257 4.063 4.320 -0.001 0.000 0.222 98 A C 2.050 179.620 177.584 -0.023 0.000 1.237 98 A CA 2.099 54.123 52.037 -0.021 0.000 0.668 98 A CB -1.170 17.822 19.000 -0.014 0.000 0.830 98 A HN 0.399 nan 8.150 nan 0.000 0.471 99 L N -0.022 121.192 121.223 -0.015 0.000 1.955 99 L HA -0.234 4.106 4.340 -0.001 0.000 0.213 99 L C 2.517 179.375 176.870 -0.019 0.000 1.072 99 L CA 2.822 57.654 54.840 -0.013 0.000 0.755 99 L CB -1.781 40.275 42.059 -0.005 0.000 0.888 99 L HN 0.654 nan 8.230 nan 0.000 0.432 100 Q N -0.343 119.446 119.800 -0.019 0.000 2.096 100 Q HA -0.207 4.133 4.340 -0.001 0.000 0.204 100 Q C 2.177 178.145 176.000 -0.053 0.000 0.982 100 Q CA 2.044 57.831 55.803 -0.026 0.000 0.850 100 Q CB -0.333 28.394 28.738 -0.018 0.000 0.901 100 Q HN 0.561 nan 8.270 nan 0.000 0.422 101 I N 1.238 121.766 120.570 -0.070 0.000 2.118 101 I HA -0.349 3.820 4.170 -0.001 0.000 0.241 101 I C 2.601 178.680 176.117 -0.062 0.000 1.070 101 I CA 1.576 62.821 61.300 -0.091 0.000 1.327 101 I CB -0.680 37.270 38.000 -0.084 0.000 1.034 101 I HN 0.262 nan 8.210 nan 0.000 0.405 102 S N 0.432 116.106 115.700 -0.044 0.000 2.488 102 S HA -0.133 4.337 4.470 -0.001 0.000 0.246 102 S C 1.353 175.937 174.600 -0.026 0.000 0.992 102 S CA 1.029 59.211 58.200 -0.031 0.000 0.963 102 S CB -0.384 62.802 63.200 -0.023 0.000 0.754 102 S HN 0.429 nan 8.310 nan 0.000 0.519 103 M N 2.470 122.053 119.600 -0.028 0.000 3.109 103 M HA 0.265 4.744 4.480 -0.001 0.000 0.274 103 M C -0.502 175.784 176.300 -0.024 0.000 1.171 103 M CA -0.294 54.994 55.300 -0.020 0.000 0.856 103 M CB 0.147 32.739 32.600 -0.013 0.000 1.335 103 M HN 0.329 nan 8.290 nan 0.000 0.531 104 N N -0.113 118.568 118.700 -0.031 0.000 2.702 104 N HA -0.182 4.558 4.740 -0.001 0.000 0.255 104 N C -0.298 175.191 175.510 -0.035 0.000 0.983 104 N CA 0.711 53.741 53.050 -0.033 0.000 0.768 104 N CB -1.320 37.155 38.487 -0.020 0.000 0.918 104 N HN 0.533 nan 8.380 nan 0.000 0.540 105 A N -0.084 122.704 122.820 -0.054 0.000 2.295 105 A HA 0.693 5.013 4.320 -0.001 0.000 0.318 105 A C -1.918 175.596 177.584 -0.116 0.000 1.134 105 A CA -1.395 50.609 52.037 -0.055 0.000 0.827 105 A CB 0.624 19.592 19.000 -0.054 0.000 1.136 105 A HN 0.069 nan 8.150 nan 0.000 0.493 106 P HA 0.272 nan 4.420 nan 0.000 0.269 106 P C -0.689 176.298 177.300 -0.522 0.000 1.215 106 P CA -0.169 62.823 63.100 -0.180 0.000 0.780 106 P CB 0.560 32.267 31.700 0.012 0.000 0.898 107 V N 2.855 122.519 119.914 -0.417 0.000 2.532 107 V HA 0.299 4.419 4.120 -0.001 0.000 0.295 107 V C 0.041 175.893 176.094 -0.402 0.000 1.041 107 V CA -0.100 61.912 62.300 -0.481 0.000 0.926 107 V CB 0.607 32.306 31.823 -0.206 0.000 0.992 107 V HN 0.420 nan 8.190 nan 0.000 0.457 108 F N 4.143 124.096 119.950 0.004 0.000 2.928 108 F HA 0.571 5.098 4.527 -0.000 0.000 0.337 108 F C 0.019 175.821 175.800 0.003 0.000 1.259 108 F CA -0.430 57.573 58.000 0.004 0.000 1.267 108 F CB 0.390 39.393 39.000 0.005 0.000 0.986 108 F HN 0.198 nan 8.300 nan 0.000 0.507 109 V N -1.531 118.434 119.914 0.085 0.000 3.076 109 V HA 0.498 4.617 4.120 -0.001 0.000 0.311 109 V C -1.503 174.607 176.094 0.027 0.000 1.346 109 V CA -0.953 61.378 62.300 0.051 0.000 1.056 109 V CB 2.553 34.385 31.823 0.016 0.000 1.093 109 V HN -0.100 nan 8.190 nan 0.000 0.468 110 D N 0.727 121.137 120.400 0.017 0.000 2.575 110 D HA 0.561 5.201 4.640 -0.001 0.000 0.250 110 D C -1.181 175.120 176.300 0.002 0.000 1.279 110 D CA -0.356 53.650 54.000 0.010 0.000 0.925 110 D CB 1.179 41.988 40.800 0.015 0.000 1.261 110 D HN 0.297 nan 8.370 nan 0.000 0.567 111 L N 3.185 124.404 121.223 -0.006 0.000 2.536 111 L HA 0.164 4.504 4.340 -0.001 0.000 0.282 111 L C 1.584 178.451 176.870 -0.006 0.000 1.174 111 L CA 0.335 55.169 54.840 -0.009 0.000 0.989 111 L CB -0.581 41.469 42.059 -0.015 0.000 1.311 111 L HN 0.592 nan 8.230 nan 0.000 0.455 112 E N 2.785 122.983 120.200 -0.004 0.000 2.413 112 E HA -0.027 4.322 4.350 -0.001 0.000 0.210 112 E C 0.778 177.375 176.600 -0.004 0.000 1.273 112 E CA 0.540 56.939 56.400 -0.003 0.000 1.009 112 E CB -0.189 29.510 29.700 -0.002 0.000 1.008 112 E HN 0.951 nan 8.360 nan 0.000 0.543 113 G N 1.102 109.898 108.800 -0.006 0.000 2.337 113 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.134 113 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.134 113 G C -0.424 174.470 174.900 -0.009 0.000 1.052 113 G CA -0.391 44.705 45.100 -0.007 0.000 0.737 113 G HN 0.264 nan 8.290 nan 0.000 0.485 114 E N -0.654 119.539 120.200 -0.012 0.000 2.263 114 E HA 0.708 5.057 4.350 -0.001 0.000 0.264 114 E C 0.884 177.473 176.600 -0.018 0.000 0.923 114 E CA -0.195 56.196 56.400 -0.014 0.000 0.802 114 E CB 1.826 31.517 29.700 -0.015 0.000 1.228 114 E HN 0.255 nan 8.360 nan 0.000 0.417 115 T N -2.642 111.901 114.554 -0.018 0.000 3.174 115 T HA -0.019 4.330 4.350 -0.001 0.000 0.252 115 T C 0.506 175.193 174.700 -0.022 0.000 0.984 115 T CA -0.277 61.811 62.100 -0.020 0.000 1.113 115 T CB -0.268 68.591 68.868 -0.016 0.000 1.088 115 T HN 0.342 nan 8.240 nan 0.000 0.442 116 D N 5.226 125.614 120.400 -0.019 0.000 2.536 116 D HA 0.056 4.695 4.640 -0.001 0.000 0.260 116 D C -0.888 175.398 176.300 -0.024 0.000 1.270 116 D CA -1.367 52.621 54.000 -0.019 0.000 0.934 116 D CB 0.865 41.656 40.800 -0.016 0.000 1.129 116 D HN 0.107 nan 8.370 nan 0.000 0.533 117 P HA -0.292 nan 4.420 nan 0.000 0.219 117 P C 1.695 178.978 177.300 -0.030 0.000 1.158 117 P CA 0.952 64.032 63.100 -0.033 0.000 0.895 117 P CB 0.213 31.895 31.700 -0.030 0.000 0.792 118 L N -0.065 121.145 121.223 -0.022 0.000 1.955 118 L HA -0.091 4.249 4.340 -0.001 0.000 0.213 118 L C 2.865 179.724 176.870 -0.018 0.000 1.072 118 L CA 1.973 56.801 54.840 -0.019 0.000 0.755 118 L CB -1.054 40.996 42.059 -0.015 0.000 0.888 118 L HN -0.260 nan 8.230 nan 0.000 0.432 119 R N -0.977 119.512 120.500 -0.018 0.000 2.341 119 R HA -0.123 4.216 4.340 -0.001 0.000 0.213 119 R C 1.804 178.093 176.300 -0.018 0.000 1.082 119 R CA 0.782 56.873 56.100 -0.016 0.000 1.017 119 R CB -0.207 30.084 30.300 -0.014 0.000 0.860 119 R HN 0.379 nan 8.270 nan 0.000 0.473 120 I N -0.264 120.291 120.570 -0.025 0.000 2.315 120 I HA -0.119 4.050 4.170 -0.001 0.000 0.233 120 I C 2.205 178.305 176.117 -0.027 0.000 1.067 120 I CA 1.396 62.677 61.300 -0.031 0.000 1.376 120 I CB -0.655 37.316 38.000 -0.048 0.000 1.143 120 I HN 0.085 nan 8.210 nan 0.000 0.421 121 A N 0.022 122.823 122.820 -0.031 0.000 2.009 121 A HA -0.320 3.999 4.320 -0.001 0.000 0.222 121 A C 2.362 179.943 177.584 -0.006 0.000 1.175 121 A CA 2.306 54.332 52.037 -0.018 0.000 0.651 121 A CB -0.880 18.110 19.000 -0.016 0.000 0.815 121 A HN 0.503 nan 8.150 nan 0.000 0.459 122 M N -1.482 118.112 119.600 -0.009 0.000 2.213 122 M HA -0.125 4.354 4.480 -0.001 0.000 0.263 122 M C 2.154 178.453 176.300 -0.003 0.000 1.062 122 M CA 1.982 57.278 55.300 -0.007 0.000 1.105 122 M CB -0.163 32.431 32.600 -0.010 0.000 1.385 122 M HN 0.525 nan 8.290 nan 0.000 0.417 123 K N 0.084 120.482 120.400 -0.004 0.000 2.367 123 K HA -0.004 4.315 4.320 -0.001 0.000 0.194 123 K C 1.224 177.830 176.600 0.010 0.000 1.027 123 K CA 0.377 56.664 56.287 0.001 0.000 1.075 123 K CB 0.382 32.880 32.500 -0.003 0.000 0.845 123 K HN 0.264 nan 8.250 nan 0.000 0.529 124 E N 0.294 120.502 120.200 0.013 0.000 2.318 124 E HA -0.063 4.287 4.350 -0.001 0.000 0.193 124 E C 1.647 178.277 176.600 0.049 0.000 0.998 124 E CA 0.227 56.649 56.400 0.037 0.000 0.859 124 E CB 0.272 29.990 29.700 0.030 0.000 0.812 124 E HN 0.250 nan 8.360 nan 0.000 0.492 125 L N -0.108 121.133 121.223 0.030 0.000 2.145 125 L HA 0.171 4.511 4.340 -0.001 0.000 0.201 125 L C 1.842 178.723 176.870 0.017 0.000 1.075 125 L CA 1.044 55.901 54.840 0.028 0.000 0.773 125 L CB 0.038 42.108 42.059 0.019 0.000 0.936 125 L HN -0.062 nan 8.230 nan 0.000 0.451 126 A N -0.702 122.124 122.820 0.009 0.000 2.268 126 A HA 0.101 4.420 4.320 -0.001 0.000 0.221 126 A C 0.601 178.189 177.584 0.006 0.000 1.287 126 A CA 0.335 52.373 52.037 0.002 0.000 0.902 126 A CB -0.585 18.412 19.000 -0.004 0.000 0.877 126 A HN 0.581 nan 8.150 nan 0.000 0.487 127 E N -0.069 120.140 120.200 0.015 0.000 3.990 127 E HA 0.089 4.439 4.350 -0.001 0.000 0.246 127 E C -0.584 176.034 176.600 0.029 0.000 1.179 127 E CA -0.349 56.063 56.400 0.019 0.000 1.287 127 E CB 0.312 30.026 29.700 0.023 0.000 1.241 127 E HN 0.341 nan 8.360 nan 0.000 0.406 128 K N 1.341 121.756 120.400 0.024 0.000 3.953 128 K HA -0.230 4.090 4.320 -0.001 0.000 0.264 128 K C -0.027 176.599 176.600 0.044 0.000 0.743 128 K CA 0.901 57.207 56.287 0.032 0.000 0.528 128 K CB -0.544 31.970 32.500 0.023 0.000 1.880 128 K HN 0.230 nan 8.250 nan 0.000 0.439 129 K N 1.012 121.450 120.400 0.064 0.000 3.101 129 K HA 0.249 4.568 4.320 -0.001 0.000 0.229 129 K C -0.157 176.533 176.600 0.149 0.000 1.232 129 K CA 0.006 56.347 56.287 0.090 0.000 1.210 129 K CB 0.293 32.864 32.500 0.117 0.000 1.284 129 K HN 0.172 nan 8.250 nan 0.000 0.448 130 I N 2.563 123.201 120.570 0.112 0.000 2.448 130 I HA 0.161 4.330 4.170 -0.001 0.000 0.281 130 I C -1.804 174.370 176.117 0.095 0.000 1.027 130 I CA -2.208 59.176 61.300 0.139 0.000 1.111 130 I CB 1.870 39.933 38.000 0.106 0.000 1.236 130 I HN -0.009 nan 8.210 nan 0.000 0.452 131 P HA 0.057 nan 4.420 nan 0.000 0.285 131 P C -0.297 177.038 177.300 0.059 0.000 1.521 131 P CA 0.564 63.685 63.100 0.035 0.000 0.792 131 P CB -0.092 31.598 31.700 -0.017 0.000 1.613 132 L N -0.839 120.429 121.223 0.075 0.000 2.334 132 L HA 0.613 4.952 4.340 -0.001 0.000 0.270 132 L C 0.087 177.008 176.870 0.085 0.000 1.018 132 L CA -1.226 53.660 54.840 0.076 0.000 0.811 132 L CB 2.279 44.385 42.059 0.079 0.000 1.271 132 L HN -0.312 nan 8.230 nan 0.000 0.443 133 V N 2.927 122.896 119.914 0.092 0.000 2.569 133 V HA 0.384 4.504 4.120 -0.001 0.000 0.301 133 V C -0.114 176.065 176.094 0.142 0.000 1.044 133 V CA -0.489 61.884 62.300 0.122 0.000 0.874 133 V CB 2.153 34.037 31.823 0.101 0.000 1.002 133 V HN 0.409 nan 8.190 nan 0.000 0.424 134 I N 5.182 125.868 120.570 0.193 0.000 2.720 134 I HA 0.368 4.538 4.170 -0.001 0.000 0.287 134 I C 0.561 176.837 176.117 0.264 0.000 1.090 134 I CA 0.027 61.446 61.300 0.199 0.000 1.384 134 I CB 1.162 39.287 38.000 0.208 0.000 1.420 134 I HN 0.660 nan 8.210 nan 0.000 0.575 135 R N 5.489 126.136 120.500 0.245 0.000 2.494 135 R HA 0.314 4.653 4.340 -0.001 0.000 0.284 135 R C -0.672 175.890 176.300 0.438 0.000 1.525 135 R CA -0.658 55.630 56.100 0.314 0.000 1.460 135 R CB 0.367 30.768 30.300 0.168 0.000 1.134 135 R HN 0.518 nan 8.270 nan 0.000 0.592 136 R N 2.532 123.311 120.500 0.465 0.000 2.458 136 R HA 0.009 4.349 4.340 -0.001 0.000 0.303 136 R C -0.834 175.780 176.300 0.524 0.000 1.013 136 R CA 0.478 56.829 56.100 0.418 0.000 1.026 136 R CB 0.258 30.755 30.300 0.329 0.000 0.948 136 R HN 0.338 nan 8.270 nan 0.000 0.417 137 Y N 2.770 123.175 120.300 0.175 0.000 2.342 137 Y HA 0.286 4.835 4.550 -0.001 0.000 0.334 137 Y C 0.541 176.521 175.900 0.133 0.000 1.067 137 Y CA -0.750 57.461 58.100 0.185 0.000 1.128 137 Y CB 0.954 39.476 38.460 0.104 0.000 1.200 137 Y HN 0.368 nan 8.280 nan 0.000 0.464 138 L N 5.089 126.462 121.223 0.250 0.000 2.387 138 L HA 0.391 4.731 4.340 -0.001 0.000 0.266 138 L C -1.256 175.700 176.870 0.143 0.000 1.059 138 L CA -1.816 53.116 54.840 0.153 0.000 0.801 138 L CB 1.088 43.206 42.059 0.097 0.000 1.223 138 L HN 0.493 nan 8.230 nan 0.000 0.456 139 P HA -0.057 nan 4.420 nan 0.000 0.242 139 P C 0.049 177.394 177.300 0.077 0.000 1.197 139 P CA 0.484 63.635 63.100 0.085 0.000 0.765 139 P CB -0.056 31.677 31.700 0.055 0.000 0.936 140 D N -0.162 120.280 120.400 0.070 0.000 2.146 140 D HA 0.062 4.701 4.640 -0.001 0.000 0.209 140 D C 1.669 178.009 176.300 0.068 0.000 0.973 140 D CA 1.587 55.620 54.000 0.054 0.000 0.860 140 D CB -0.998 39.821 40.800 0.033 0.000 1.015 140 D HN 0.198 nan 8.370 nan 0.000 0.465 141 G N -1.087 107.758 108.800 0.076 0.000 4.616 141 G HA2 0.142 4.101 3.960 -0.001 0.000 0.214 141 G HA3 0.142 4.101 3.960 -0.001 0.000 0.214 141 G C 0.070 175.011 174.900 0.069 0.000 0.653 141 G CA 0.273 45.426 45.100 0.089 0.000 0.816 141 G HN 0.545 nan 8.290 nan 0.000 0.601 142 S N 0.105 115.833 115.700 0.047 0.000 2.745 142 S HA 0.951 5.420 4.470 -0.001 0.000 0.292 142 S C -0.462 174.170 174.600 0.053 0.000 1.127 142 S CA -0.596 57.600 58.200 -0.007 0.000 1.007 142 S CB 1.743 64.881 63.200 -0.103 0.000 1.165 142 S HN 1.393 nan 8.310 nan 0.000 0.544 143 F N -2.434 117.406 119.950 -0.184 0.000 2.842 143 F HA 0.700 5.226 4.527 -0.000 0.000 0.319 143 F C -2.105 173.672 175.800 -0.038 0.000 1.159 143 F CA -1.034 56.883 58.000 -0.139 0.000 0.902 143 F CB 0.838 39.559 39.000 -0.464 0.000 1.311 143 F HN 0.627 nan 8.300 nan 0.000 0.453 144 E N 1.163 121.516 120.200 0.256 0.000 2.246 144 E HA 0.330 4.680 4.350 -0.001 0.000 0.266 144 E C -1.821 174.949 176.600 0.283 0.000 0.880 144 E CA -1.118 55.364 56.400 0.137 0.000 0.762 144 E CB 2.275 32.112 29.700 0.230 0.000 1.180 144 E HN 0.423 nan 8.360 nan 0.000 0.416 145 D N 1.438 121.872 120.400 0.058 0.000 2.339 145 D HA 0.272 4.911 4.640 -0.001 0.000 0.245 145 D C -0.976 175.137 176.300 -0.313 0.000 1.115 145 D CA 0.301 54.340 54.000 0.066 0.000 0.917 145 D CB 0.551 41.394 40.800 0.072 0.000 1.192 145 D HN 0.313 nan 8.370 nan 0.000 0.428 146 W N 0.635 121.995 121.300 0.100 0.000 3.036 146 W HA 0.226 4.886 4.660 -0.001 0.000 0.337 146 W C -0.213 176.342 176.519 0.060 0.000 1.055 146 W CA -0.759 56.630 57.345 0.074 0.000 1.248 146 W CB 0.823 30.331 29.460 0.080 0.000 1.335 146 W HN 0.215 nan 8.180 nan 0.000 0.446 147 S N -0.042 115.789 115.700 0.219 0.000 2.603 147 S HA 0.345 4.814 4.470 -0.001 0.000 0.268 147 S C 0.367 175.074 174.600 0.178 0.000 1.317 147 S CA -0.727 57.566 58.200 0.153 0.000 1.012 147 S CB 1.429 64.678 63.200 0.082 0.000 0.926 147 S HN 0.385 nan 8.310 nan 0.000 0.539 148 V N 1.119 121.107 119.914 0.123 0.000 3.630 148 V HA 0.052 4.172 4.120 -0.001 0.000 0.273 148 V C 1.852 177.992 176.094 0.077 0.000 1.248 148 V CA 0.678 63.037 62.300 0.099 0.000 1.170 148 V CB -1.650 30.222 31.823 0.081 0.000 0.899 148 V HN 0.868 nan 8.190 nan 0.000 0.457 149 E N 0.535 120.783 120.200 0.079 0.000 2.075 149 E HA -0.087 4.262 4.350 -0.001 0.000 0.190 149 E C 2.016 178.661 176.600 0.076 0.000 0.969 149 E CA 0.849 57.284 56.400 0.058 0.000 0.815 149 E CB 0.106 29.831 29.700 0.043 0.000 0.776 149 E HN 0.709 nan 8.360 nan 0.000 0.457 150 E N 1.322 121.597 120.200 0.125 0.000 2.017 150 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 150 E C 0.805 177.511 176.600 0.176 0.000 0.997 150 E CA 0.488 57.002 56.400 0.190 0.000 0.804 150 E CB -0.360 29.541 29.700 0.334 0.000 0.757 150 E HN 0.117 nan 8.360 nan 0.000 0.448 151 L N 1.696 123.022 121.223 0.172 0.000 2.529 151 L HA 0.000 4.340 4.340 -0.001 0.000 0.287 151 L C 0.376 177.224 176.870 -0.037 0.000 1.241 151 L CA 0.302 55.171 54.840 0.049 0.000 0.857 151 L CB -0.068 42.002 42.059 0.019 0.000 1.113 151 L HN 0.052 nan 8.230 nan 0.000 0.504 152 I N 2.161 122.641 120.570 -0.150 0.000 2.392 152 I HA 0.254 4.424 4.170 -0.001 0.000 0.295 152 I C -0.320 175.637 176.117 -0.267 0.000 0.985 152 I CA -0.549 60.573 61.300 -0.298 0.000 1.221 152 I CB 1.788 39.400 38.000 -0.646 0.000 1.366 152 I HN 0.182 nan 8.210 nan 0.000 0.467 153 V N 5.721 125.519 119.914 -0.193 0.000 2.257 153 V HA 0.102 4.222 4.120 -0.001 0.000 0.269 153 V C 0.348 176.372 176.094 -0.116 0.000 1.040 153 V CA -0.124 62.105 62.300 -0.118 0.000 0.813 153 V CB 0.767 32.550 31.823 -0.067 0.000 1.065 153 V HN 0.768 nan 8.190 nan 0.000 0.457 154 D N 3.379 123.716 120.400 -0.104 0.000 2.278 154 D HA 0.086 4.725 4.640 -0.001 0.000 0.228 154 D C 1.283 177.579 176.300 -0.007 0.000 1.020 154 D CA 0.540 54.515 54.000 -0.041 0.000 0.922 154 D CB 0.068 40.906 40.800 0.064 0.000 1.051 154 D HN 0.379 nan 8.370 nan 0.000 0.452 155 L N 0.000 121.229 121.223 0.011 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 155 L CA 0.000 54.841 54.840 0.001 0.000 0.813 155 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502