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 1xxa_1_E DATA FIRST_RESID 82 DATA SEQUENCE LKNLVLDIDY NDAVVVIHTS PGAAQLIARL LDSLGKAEGI LGTIAGDDTI DATA SEQUENCE FTTPANGFTV KDLYEAILEL F 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 82 L HA 0.000 nan 4.340 nan 0.000 0.000 82 L C 0.000 176.870 176.870 -0.001 0.000 0.000 82 L CA 0.000 54.851 54.840 0.018 0.000 0.000 82 L CB 0.000 42.069 42.059 0.017 0.000 0.000 83 K N 0.430 120.823 120.400 -0.012 0.000 7.969 83 K HA -0.208 4.112 4.320 0.000 0.000 0.189 83 K C 0.887 177.454 176.600 -0.055 0.000 1.590 83 K CA 1.537 57.809 56.287 -0.025 0.000 0.918 83 K CB -0.977 31.516 32.500 -0.010 0.000 0.382 83 K HN 0.664 nan 8.250 nan 0.000 0.426 84 N N 1.711 120.387 118.700 -0.039 0.000 2.626 84 N HA -0.005 4.735 4.740 0.000 0.000 0.193 84 N C 0.915 176.396 175.510 -0.048 0.000 1.213 84 N CA 0.559 53.584 53.050 -0.042 0.000 0.914 84 N CB 0.007 38.479 38.487 -0.025 0.000 0.994 84 N HN 0.210 nan 8.380 nan 0.000 0.447 85 L N 0.262 121.451 121.223 -0.056 0.000 2.376 85 L HA 0.110 4.450 4.340 0.000 0.000 0.219 85 L C 0.183 177.007 176.870 -0.077 0.000 1.133 85 L CA 0.520 55.329 54.840 -0.050 0.000 0.816 85 L CB -0.031 42.005 42.059 -0.037 0.000 0.933 85 L HN 0.152 nan 8.230 nan 0.000 0.449 86 V N 0.483 120.315 119.914 -0.138 0.000 2.350 86 V HA 0.145 4.265 4.120 0.000 0.000 0.276 86 V C 1.095 177.125 176.094 -0.107 0.000 1.028 86 V CA -0.220 61.969 62.300 -0.184 0.000 0.860 86 V CB 1.611 33.179 31.823 -0.426 0.000 0.990 86 V HN 0.139 nan 8.190 nan 0.000 0.453 87 L N 2.408 123.608 121.223 -0.038 0.000 2.200 87 L HA 0.370 4.710 4.340 0.000 0.000 0.200 87 L C 0.522 177.406 176.870 0.022 0.000 1.072 87 L CA 0.785 55.625 54.840 -0.001 0.000 0.787 87 L CB 0.207 42.282 42.059 0.026 0.000 0.957 87 L HN 0.653 nan 8.230 nan 0.000 0.459 88 D N -1.202 119.241 120.400 0.072 0.000 2.655 88 D HA 0.518 5.158 4.640 0.000 0.000 0.229 88 D C -1.336 175.049 176.300 0.142 0.000 1.229 88 D CA -0.378 53.687 54.000 0.108 0.000 0.807 88 D CB 2.106 42.988 40.800 0.136 0.000 1.514 88 D HN -0.079 nan 8.370 nan 0.000 0.444 89 I N 2.084 122.756 120.570 0.171 0.000 2.533 89 I HA 0.471 4.642 4.170 0.000 0.000 0.290 89 I C -0.853 175.460 176.117 0.327 0.000 1.056 89 I CA -0.700 60.743 61.300 0.238 0.000 1.057 89 I CB 2.009 40.158 38.000 0.249 0.000 1.240 89 I HN 0.272 nan 8.210 nan 0.000 0.423 90 D N 4.128 124.711 120.400 0.306 0.000 2.677 90 D HA 0.560 5.201 4.640 0.000 0.000 0.298 90 D C -1.692 174.753 176.300 0.241 0.000 1.250 90 D CA -0.022 54.117 54.000 0.233 0.000 0.888 90 D CB 2.708 43.569 40.800 0.100 0.000 1.397 90 D HN 0.378 nan 8.370 nan 0.000 0.461 91 Y N -1.028 119.195 120.300 -0.128 0.000 2.853 91 Y HA 0.670 5.220 4.550 0.000 0.000 0.326 91 Y C -0.906 174.912 175.900 -0.138 0.000 1.384 91 Y CA -0.845 57.175 58.100 -0.133 0.000 1.077 91 Y CB 0.394 38.763 38.460 -0.151 0.000 1.395 91 Y HN 0.459 nan 8.280 nan 0.000 0.451 92 N N -1.447 117.211 118.700 -0.070 0.000 3.633 92 N HA 0.248 4.988 4.740 0.000 0.000 0.344 92 N C -0.807 174.719 175.510 0.026 0.000 1.627 92 N CA -0.274 52.692 53.050 -0.139 0.000 0.754 92 N CB -0.064 38.351 38.487 -0.120 0.000 2.450 92 N HN 0.521 nan 8.380 nan 0.000 0.592 93 D N -0.851 119.545 120.400 -0.006 0.000 2.349 93 D HA 0.363 5.003 4.640 0.000 0.000 0.224 93 D C 0.792 177.104 176.300 0.020 0.000 1.029 93 D CA 0.861 54.876 54.000 0.025 0.000 0.879 93 D CB 0.117 40.920 40.800 0.006 0.000 0.906 93 D HN 0.596 nan 8.370 nan 0.000 0.528 94 A N -0.393 122.424 122.820 -0.005 0.000 1.975 94 A HA 0.393 4.713 4.320 0.000 0.000 0.197 94 A C 0.742 178.297 177.584 -0.048 0.000 1.537 94 A CA 0.427 52.449 52.037 -0.024 0.000 0.972 94 A CB 0.595 19.570 19.000 -0.042 0.000 1.019 94 A HN 0.077 nan 8.150 nan 0.000 0.488 95 V N -3.367 116.489 119.914 -0.096 0.000 3.182 95 V HA 0.792 4.912 4.120 0.000 0.000 0.308 95 V C -0.966 175.092 176.094 -0.061 0.000 1.240 95 V CA -0.926 61.293 62.300 -0.135 0.000 1.063 95 V CB 1.441 33.032 31.823 -0.387 0.000 1.076 95 V HN 0.094 nan 8.190 nan 0.000 0.446 96 V N 1.584 121.480 119.914 -0.030 0.000 2.513 96 V HA 0.763 4.883 4.120 0.000 0.000 0.299 96 V C -0.145 175.952 176.094 0.005 0.000 1.035 96 V CA -0.147 62.204 62.300 0.084 0.000 0.889 96 V CB 1.565 33.467 31.823 0.131 0.000 0.988 96 V HN 1.291 nan 8.190 nan 0.000 0.440 97 V N 5.392 125.323 119.914 0.028 0.000 2.588 97 V HA 0.692 4.812 4.120 0.000 0.000 0.304 97 V C -0.751 175.359 176.094 0.026 0.000 1.042 97 V CA -0.419 61.877 62.300 -0.006 0.000 0.877 97 V CB 1.607 33.383 31.823 -0.077 0.000 0.996 97 V HN 0.712 nan 8.190 nan 0.000 0.425 98 I N 6.130 126.704 120.570 0.007 0.000 2.377 98 I HA 0.541 4.711 4.170 0.000 0.000 0.293 98 I C -0.291 175.756 176.117 -0.116 0.000 0.987 98 I CA -0.571 60.740 61.300 0.018 0.000 1.185 98 I CB 1.397 39.456 38.000 0.097 0.000 1.341 98 I HN 0.644 nan 8.210 nan 0.000 0.455 99 H N 4.021 123.126 119.070 0.059 0.000 2.457 99 H HA 0.500 5.056 4.556 0.000 0.000 0.335 99 H C -0.114 175.215 175.328 0.002 0.000 1.115 99 H CA -0.200 55.872 56.048 0.040 0.000 1.219 99 H CB 2.175 31.959 29.762 0.037 0.000 1.471 99 H HN 0.687 nan 8.280 nan 0.000 0.491 100 T N -0.762 113.858 114.554 0.110 0.000 2.693 100 T HA 0.353 4.703 4.350 0.000 0.000 0.278 100 T C 0.330 175.056 174.700 0.043 0.000 0.994 100 T CA -0.928 61.196 62.100 0.040 0.000 1.033 100 T CB 1.509 70.383 68.868 0.010 0.000 1.342 100 T HN 0.372 nan 8.240 nan 0.000 0.538 101 S N 1.566 117.275 115.700 0.015 0.000 2.593 101 S HA 0.409 4.879 4.470 0.000 0.000 0.269 101 S C -2.407 172.205 174.600 0.019 0.000 1.334 101 S CA -0.956 57.252 58.200 0.013 0.000 1.015 101 S CB -0.146 63.055 63.200 0.001 0.000 0.912 101 S HN 0.545 nan 8.310 nan 0.000 0.541 102 P HA 0.168 nan 4.420 nan 0.000 0.261 102 P C 0.571 177.878 177.300 0.011 0.000 1.203 102 P CA 1.047 64.157 63.100 0.016 0.000 0.767 102 P CB 0.093 31.800 31.700 0.011 0.000 0.785 103 G N 3.530 112.337 108.800 0.012 0.000 2.175 103 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 103 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 103 G C 0.840 175.746 174.900 0.009 0.000 0.982 103 G CA 0.136 45.241 45.100 0.008 0.000 0.641 103 G HN 0.659 nan 8.290 nan 0.000 0.527 104 A N 0.044 122.871 122.820 0.011 0.000 2.308 104 A HA 0.780 5.100 4.320 0.000 0.000 0.217 104 A C 2.371 179.965 177.584 0.016 0.000 1.216 104 A CA 1.432 53.476 52.037 0.011 0.000 0.864 104 A CB -0.339 18.664 19.000 0.006 0.000 0.902 104 A HN 1.678 nan 8.150 nan 0.000 0.499 105 A N -0.274 122.555 122.820 0.016 0.000 1.883 105 A HA -0.216 4.104 4.320 0.000 0.000 0.217 105 A C 2.087 179.685 177.584 0.024 0.000 1.186 105 A CA 1.662 53.711 52.037 0.020 0.000 0.624 105 A CB -0.425 18.581 19.000 0.010 0.000 0.822 105 A HN 0.450 nan 8.150 nan 0.000 0.444 106 Q N -0.673 119.136 119.800 0.016 0.000 2.124 106 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 106 Q C 2.171 178.185 176.000 0.024 0.000 0.977 106 Q CA 1.030 56.843 55.803 0.016 0.000 0.850 106 Q CB -0.499 28.244 28.738 0.009 0.000 0.901 106 Q HN 0.690 nan 8.270 nan 0.000 0.429 107 L N 0.322 121.560 121.223 0.025 0.000 1.988 107 L HA -0.168 4.172 4.340 0.000 0.000 0.207 107 L C 2.125 179.026 176.870 0.051 0.000 1.071 107 L CA 1.269 56.127 54.840 0.031 0.000 0.744 107 L CB -0.442 41.633 42.059 0.026 0.000 0.893 107 L HN 0.177 nan 8.230 nan 0.000 0.433 108 I N 0.739 121.347 120.570 0.064 0.000 2.208 108 I HA -0.233 3.937 4.170 0.000 0.000 0.245 108 I C 2.850 179.045 176.117 0.130 0.000 1.097 108 I CA 1.505 62.875 61.300 0.117 0.000 1.363 108 I CB -1.761 36.298 38.000 0.098 0.000 1.051 108 I HN 0.249 nan 8.210 nan 0.000 0.413 109 A N 0.165 123.037 122.820 0.086 0.000 2.125 109 A HA -0.191 4.129 4.320 0.000 0.000 0.219 109 A C 2.489 180.098 177.584 0.041 0.000 1.156 109 A CA 1.174 53.252 52.037 0.067 0.000 0.671 109 A CB -0.645 18.384 19.000 0.049 0.000 0.794 109 A HN 0.341 nan 8.150 nan 0.000 0.459 110 R N -1.137 119.386 120.500 0.039 0.000 2.119 110 R HA -0.007 4.333 4.340 0.000 0.000 0.222 110 R C 1.954 178.264 176.300 0.015 0.000 1.088 110 R CA 0.862 56.975 56.100 0.021 0.000 0.984 110 R CB -0.231 30.081 30.300 0.020 0.000 0.884 110 R HN 0.448 nan 8.270 nan 0.000 0.447 111 L N 1.159 122.403 121.223 0.035 0.000 2.017 111 L HA -0.131 4.209 4.340 0.000 0.000 0.208 111 L C 1.762 178.607 176.870 -0.043 0.000 1.073 111 L CA 1.711 56.561 54.840 0.016 0.000 0.745 111 L CB -0.750 41.359 42.059 0.083 0.000 0.894 111 L HN 0.216 nan 8.230 nan 0.000 0.432 112 L N -0.503 120.696 121.223 -0.039 0.000 2.079 112 L HA -0.215 4.125 4.340 0.000 0.000 0.210 112 L C 1.757 178.586 176.870 -0.069 0.000 1.081 112 L CA 1.294 56.082 54.840 -0.087 0.000 0.752 112 L CB -0.918 41.113 42.059 -0.047 0.000 0.896 112 L HN 0.293 nan 8.230 nan 0.000 0.433 113 D N -0.426 119.952 120.400 -0.037 0.000 2.403 113 D HA -0.089 4.551 4.640 0.000 0.000 0.227 113 D C 2.020 178.296 176.300 -0.040 0.000 0.995 113 D CA 0.557 54.537 54.000 -0.033 0.000 0.928 113 D CB 0.271 41.062 40.800 -0.016 0.000 0.887 113 D HN 0.241 nan 8.370 nan 0.000 0.529 114 S N -0.076 115.593 115.700 -0.051 0.000 2.371 114 S HA 0.046 4.516 4.470 0.000 0.000 0.219 114 S C 2.207 176.770 174.600 -0.063 0.000 1.040 114 S CA -0.048 58.122 58.200 -0.051 0.000 0.958 114 S CB 0.131 63.299 63.200 -0.053 0.000 0.860 114 S HN 0.240 nan 8.310 nan 0.000 0.487 115 L N 1.498 122.670 121.223 -0.086 0.000 2.064 115 L HA -0.104 4.236 4.340 0.000 0.000 0.216 115 L C 1.667 178.483 176.870 -0.090 0.000 1.077 115 L CA 1.044 55.825 54.840 -0.098 0.000 0.766 115 L CB -2.148 39.831 42.059 -0.133 0.000 0.890 115 L HN 0.538 nan 8.230 nan 0.000 0.435 116 G N -0.001 108.749 108.800 -0.084 0.000 2.801 116 G HA2 -0.363 3.597 3.960 0.000 0.000 0.244 116 G HA3 -0.363 3.597 3.960 0.000 0.000 0.244 116 G C 0.330 175.169 174.900 -0.101 0.000 1.385 116 G CA 0.433 45.487 45.100 -0.076 0.000 0.894 116 G HN 0.310 nan 8.290 nan 0.000 0.562 117 K N 0.374 120.725 120.400 -0.081 0.000 2.589 117 K HA 0.244 4.564 4.320 0.000 0.000 0.192 117 K C 2.566 179.125 176.600 -0.068 0.000 1.029 117 K CA 0.994 57.225 56.287 -0.094 0.000 1.031 117 K CB -0.369 32.104 32.500 -0.046 0.000 0.821 117 K HN 0.662 nan 8.250 nan 0.000 0.502 118 A N 0.641 123.426 122.820 -0.058 0.000 1.968 118 A HA -0.076 4.245 4.320 0.000 0.000 0.217 118 A C 1.332 178.894 177.584 -0.037 0.000 1.169 118 A CA 1.009 53.032 52.037 -0.023 0.000 0.638 118 A CB 0.068 19.052 19.000 -0.026 0.000 0.812 118 A HN 0.184 nan 8.150 nan 0.000 0.446 119 E N -1.404 118.720 120.200 -0.127 0.000 4.138 119 E HA 0.358 4.708 4.350 0.000 0.000 0.369 119 E C 1.104 177.366 176.600 -0.563 0.000 0.995 119 E CA 0.396 56.671 56.400 -0.208 0.000 2.264 119 E CB 0.225 29.805 29.700 -0.200 0.000 1.876 119 E HN 0.165 nan 8.360 nan 0.000 0.697 120 G N 0.212 108.511 108.800 -0.835 0.000 3.233 120 G HA2 0.198 4.158 3.960 0.000 0.000 0.234 120 G HA3 0.198 4.158 3.960 0.000 0.000 0.234 120 G C 0.504 174.948 174.900 -0.761 0.000 1.137 120 G CA -0.206 43.888 45.100 -1.677 0.000 0.763 120 G HN 0.165 nan 8.290 nan 0.000 0.549 121 I N 1.241 121.554 120.570 -0.429 0.000 2.496 121 I HA 0.128 4.298 4.170 0.000 0.000 0.285 121 I C 1.123 177.142 176.117 -0.162 0.000 1.080 121 I CA -0.126 61.034 61.300 -0.233 0.000 1.404 121 I CB 1.824 39.725 38.000 -0.165 0.000 1.403 121 I HN -0.007 nan 8.210 nan 0.000 0.539 122 L N 5.267 126.430 121.223 -0.100 0.000 2.388 122 L HA 0.421 4.761 4.340 0.000 0.000 0.209 122 L C 0.746 177.598 176.870 -0.030 0.000 1.061 122 L CA 0.458 55.267 54.840 -0.051 0.000 0.834 122 L CB 0.624 42.670 42.059 -0.021 0.000 1.029 122 L HN 0.777 nan 8.230 nan 0.000 0.473 123 G N -1.161 107.625 108.800 -0.024 0.000 2.601 123 G HA2 0.475 4.435 3.960 0.000 0.000 0.291 123 G HA3 0.475 4.435 3.960 0.000 0.000 0.291 123 G C -1.534 173.372 174.900 0.011 0.000 1.456 123 G CA -0.217 44.882 45.100 -0.003 0.000 0.804 123 G HN -0.164 nan 8.290 nan 0.000 0.499 124 T N 0.523 115.090 114.554 0.022 0.000 3.071 124 T HA 0.571 4.921 4.350 0.000 0.000 0.311 124 T C -1.097 173.632 174.700 0.048 0.000 1.042 124 T CA -0.231 61.895 62.100 0.042 0.000 1.028 124 T CB 1.446 70.328 68.868 0.023 0.000 1.068 124 T HN 0.576 nan 8.240 nan 0.000 0.451 125 I N 2.535 123.149 120.570 0.073 0.000 2.545 125 I HA 0.784 4.954 4.170 0.000 0.000 0.292 125 I C -0.701 175.431 176.117 0.025 0.000 1.040 125 I CA -0.715 60.608 61.300 0.038 0.000 1.068 125 I CB 1.284 39.300 38.000 0.027 0.000 1.251 125 I HN 0.789 nan 8.210 nan 0.000 0.424 126 A N 4.463 127.282 122.820 -0.001 0.000 2.356 126 A HA 0.889 5.209 4.320 0.000 0.000 0.323 126 A C -0.155 177.406 177.584 -0.040 0.000 1.119 126 A CA -0.033 51.998 52.037 -0.010 0.000 0.790 126 A CB 1.538 20.544 19.000 0.009 0.000 1.273 126 A HN 0.838 nan 8.150 nan 0.000 0.452 127 G N -0.412 108.359 108.800 -0.049 0.000 3.306 127 G HA2 0.371 4.331 3.960 0.000 0.000 0.202 127 G HA3 0.371 4.331 3.960 0.000 0.000 0.202 127 G C 0.324 175.208 174.900 -0.026 0.000 1.673 127 G CA 0.956 46.023 45.100 -0.055 0.000 0.776 127 G HN 0.650 nan 8.290 nan 0.000 0.740 128 D N -1.129 119.260 120.400 -0.018 0.000 2.431 128 D HA 0.075 4.715 4.640 0.000 0.000 0.235 128 D C 1.124 177.431 176.300 0.011 0.000 0.980 128 D CA 1.242 55.240 54.000 -0.002 0.000 0.912 128 D CB 0.460 41.260 40.800 -0.000 0.000 1.056 128 D HN 0.291 nan 8.370 nan 0.000 0.494 129 D N -1.636 118.777 120.400 0.023 0.000 2.538 129 D HA 0.141 4.781 4.640 0.000 0.000 0.241 129 D C -0.587 175.750 176.300 0.061 0.000 1.297 129 D CA -0.049 53.982 54.000 0.052 0.000 0.804 129 D CB 0.313 41.160 40.800 0.077 0.000 1.122 129 D HN -0.089 nan 8.370 nan 0.000 0.519 130 T N 0.766 115.322 114.554 0.004 0.000 2.861 130 T HA 0.612 4.962 4.350 0.000 0.000 0.287 130 T C -0.379 174.304 174.700 -0.029 0.000 1.003 130 T CA -0.548 61.505 62.100 -0.079 0.000 0.977 130 T CB 1.910 70.734 68.868 -0.073 0.000 0.996 130 T HN 0.026 nan 8.240 nan 0.000 0.448 131 I N 2.594 123.172 120.570 0.013 0.000 2.436 131 I HA 0.453 4.624 4.170 0.000 0.000 0.289 131 I C -1.172 175.103 176.117 0.263 0.000 1.010 131 I CA -0.827 60.535 61.300 0.103 0.000 1.098 131 I CB 1.554 39.607 38.000 0.087 0.000 1.266 131 I HN 0.447 nan 8.210 nan 0.000 0.434 132 F N 3.963 123.900 119.950 -0.022 0.000 2.388 132 F HA 0.458 4.986 4.527 0.000 0.000 0.358 132 F C 0.581 176.383 175.800 0.003 0.000 1.122 132 F CA -0.637 57.358 58.000 -0.008 0.000 1.056 132 F CB 1.726 40.722 39.000 -0.006 0.000 1.155 132 F HN 0.300 nan 8.300 nan 0.000 0.461 133 T N 2.295 116.912 114.554 0.105 0.000 2.924 133 T HA 0.669 5.019 4.350 0.000 0.000 0.291 133 T C -0.753 173.952 174.700 0.009 0.000 1.045 133 T CA -0.306 61.827 62.100 0.055 0.000 1.015 133 T CB 1.722 70.608 68.868 0.031 0.000 1.103 133 T HN 0.613 nan 8.240 nan 0.000 0.496 134 T N 3.396 117.950 114.554 -0.001 0.000 2.903 134 T HA 0.722 5.072 4.350 0.000 0.000 0.299 134 T C -2.960 171.718 174.700 -0.036 0.000 1.093 134 T CA -1.724 60.368 62.100 -0.013 0.000 1.002 134 T CB 1.989 70.862 68.868 0.007 0.000 1.127 134 T HN 0.555 nan 8.240 nan 0.000 0.488 135 P HA 0.492 nan 4.420 nan 0.000 0.282 135 P C -1.185 176.112 177.300 -0.005 0.000 1.249 135 P CA -0.438 62.635 63.100 -0.045 0.000 0.806 135 P CB 1.050 32.766 31.700 0.026 0.000 0.984 136 A N 3.075 125.876 122.820 -0.032 0.000 2.286 136 A HA 0.281 4.601 4.320 0.000 0.000 0.286 136 A C 0.463 178.181 177.584 0.223 0.000 1.097 136 A CA -0.644 51.430 52.037 0.062 0.000 0.821 136 A CB -0.296 18.708 19.000 0.006 0.000 1.076 136 A HN 0.555 nan 8.150 nan 0.000 0.490 137 N N 0.134 118.927 118.700 0.155 0.000 2.219 137 N HA 0.144 4.884 4.740 0.000 0.000 0.263 137 N C 1.188 176.805 175.510 0.178 0.000 1.269 137 N CA 2.012 55.142 53.050 0.133 0.000 0.831 137 N CB 0.545 39.080 38.487 0.080 0.000 1.059 137 N HN 1.339 nan 8.380 nan 0.000 0.475 138 G N 0.802 109.650 108.800 0.080 0.000 2.195 138 G HA2 -0.235 3.725 3.960 0.000 0.000 0.224 138 G HA3 -0.235 3.725 3.960 0.000 0.000 0.224 138 G C -0.299 174.433 174.900 -0.279 0.000 0.990 138 G CA -0.318 44.717 45.100 -0.108 0.000 0.639 138 G HN 0.465 nan 8.290 nan 0.000 0.514 139 F N 1.437 121.382 119.950 -0.008 0.000 2.561 139 F HA 0.707 5.234 4.527 0.000 0.000 0.321 139 F C 0.870 176.665 175.800 -0.009 0.000 1.065 139 F CA -0.118 57.875 58.000 -0.012 0.000 0.934 139 F CB 1.879 40.868 39.000 -0.017 0.000 1.215 139 F HN 0.170 nan 8.300 nan 0.000 0.471 140 T N -1.966 112.691 114.554 0.171 0.000 2.912 140 T HA 0.389 4.739 4.350 0.000 0.000 0.280 140 T C 0.763 175.513 174.700 0.083 0.000 0.989 140 T CA -0.740 61.418 62.100 0.097 0.000 0.995 140 T CB 1.435 70.339 68.868 0.060 0.000 1.077 140 T HN 0.313 nan 8.240 nan 0.000 0.531 141 V N 0.792 120.739 119.914 0.055 0.000 2.809 141 V HA -0.031 4.089 4.120 0.000 0.000 0.256 141 V C 2.633 178.665 176.094 -0.103 0.000 1.080 141 V CA 1.446 63.759 62.300 0.022 0.000 1.102 141 V CB -0.834 31.036 31.823 0.078 0.000 0.705 141 V HN 0.936 nan 8.190 nan 0.000 0.475 142 K N -0.151 120.187 120.400 -0.103 0.000 2.228 142 K HA -0.135 4.185 4.320 0.000 0.000 0.202 142 K C 1.564 178.108 176.600 -0.094 0.000 1.051 142 K CA 1.010 57.134 56.287 -0.271 0.000 0.960 142 K CB 0.010 32.468 32.500 -0.069 0.000 0.743 142 K HN 0.397 nan 8.250 nan 0.000 0.458 143 D N 1.480 121.879 120.400 -0.002 0.000 2.075 143 D HA -0.191 4.449 4.640 0.000 0.000 0.196 143 D C 1.887 178.193 176.300 0.009 0.000 0.985 143 D CA 0.725 54.758 54.000 0.054 0.000 0.834 143 D CB -0.317 40.589 40.800 0.178 0.000 0.987 143 D HN 0.137 nan 8.370 nan 0.000 0.452 144 L N 0.185 121.401 121.223 -0.011 0.000 2.089 144 L HA -0.272 4.068 4.340 0.000 0.000 0.213 144 L C 2.413 179.236 176.870 -0.078 0.000 1.079 144 L CA 1.497 56.293 54.840 -0.073 0.000 0.758 144 L CB -0.302 41.715 42.059 -0.071 0.000 0.891 144 L HN 0.149 nan 8.230 nan 0.000 0.433 145 Y N 0.963 121.124 120.300 -0.231 0.000 2.133 145 Y HA -0.246 4.304 4.550 0.000 0.000 0.287 145 Y C 2.566 178.369 175.900 -0.161 0.000 1.134 145 Y CA 1.822 59.763 58.100 -0.266 0.000 1.133 145 Y CB -0.162 37.906 38.460 -0.654 0.000 0.987 145 Y HN 0.203 nan 8.280 nan 0.000 0.502 146 E N 0.430 120.488 120.200 -0.238 0.000 2.153 146 E HA -0.181 4.169 4.350 0.000 0.000 0.194 146 E C 2.345 178.813 176.600 -0.221 0.000 0.988 146 E CA 1.076 57.328 56.400 -0.247 0.000 0.811 146 E CB -0.551 29.122 29.700 -0.045 0.000 0.746 146 E HN 0.611 nan 8.360 nan 0.000 0.466 147 A N 1.276 123.995 122.820 -0.168 0.000 1.929 147 A HA -0.065 4.255 4.320 0.000 0.000 0.216 147 A C 2.263 179.722 177.584 -0.208 0.000 1.176 147 A CA 0.664 52.611 52.037 -0.150 0.000 0.628 147 A CB -0.472 18.458 19.000 -0.116 0.000 0.816 147 A HN 0.128 nan 8.150 nan 0.000 0.444 148 I N -0.781 119.642 120.570 -0.244 0.000 2.439 148 I HA -0.190 3.981 4.170 0.000 0.000 0.251 148 I C 2.023 177.985 176.117 -0.258 0.000 1.139 148 I CA 0.642 61.773 61.300 -0.282 0.000 1.438 148 I CB -0.192 37.700 38.000 -0.179 0.000 1.085 148 I HN 0.213 nan 8.210 nan 0.000 0.427 149 L N 0.631 121.707 121.223 -0.245 0.000 2.141 149 L HA -0.183 4.157 4.340 0.000 0.000 0.209 149 L C 2.475 179.290 176.870 -0.091 0.000 1.094 149 L CA 1.589 56.350 54.840 -0.133 0.000 0.763 149 L CB -0.807 41.101 42.059 -0.252 0.000 0.908 149 L HN 0.286 nan 8.230 nan 0.000 0.437 150 E N 0.059 120.174 120.200 -0.142 0.000 2.005 150 E HA -0.304 4.046 4.350 0.000 0.000 0.198 150 E C 2.267 178.796 176.600 -0.118 0.000 1.010 150 E CA 1.802 58.138 56.400 -0.107 0.000 0.825 150 E CB -0.379 29.255 29.700 -0.111 0.000 0.769 150 E HN 0.252 nan 8.360 nan 0.000 0.456 151 L N 0.495 121.590 121.223 -0.213 0.000 2.034 151 L HA -0.167 4.173 4.340 0.000 0.000 0.217 151 L C 0.785 177.508 176.870 -0.244 0.000 1.077 151 L CA 1.683 56.345 54.840 -0.297 0.000 0.769 151 L CB -0.573 41.184 42.059 -0.504 0.000 0.890 151 L HN 0.092 nan 8.230 nan 0.000 0.435 152 F N 0.000 119.917 119.950 -0.055 0.000 0.000 152 F HA 0.000 4.527 4.527 0.000 0.000 0.000 152 F CA 0.000 57.975 58.000 -0.041 0.000 0.000 152 F CB 0.000 38.976 39.000 -0.040 0.000 0.000 152 F HN 0.000 nan 8.300 nan 0.000 0.000