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 1xxc_1_A DATA FIRST_RESID 81 DATA SEQUENCE PLKNLVLDID YNDAVVVIHT SPGAAQLIAR LLDSLGKAEG ILGTIAGDDT DATA SEQUENCE IFTTPANGFT VKDLYEAILE LF 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 81 P HA 0.000 nan 4.420 nan 0.000 0.000 81 P C 0.000 177.262 177.300 -0.063 0.000 0.000 81 P CA 0.000 63.073 63.100 -0.044 0.000 0.000 81 P CB 0.000 31.675 31.700 -0.042 0.000 0.000 82 L N 2.516 123.704 121.223 -0.057 0.000 2.769 82 L HA -0.095 4.245 4.340 0.000 0.000 0.293 82 L C 1.632 178.448 176.870 -0.089 0.000 1.224 82 L CA 0.883 55.682 54.840 -0.068 0.000 0.906 82 L CB -0.572 41.459 42.059 -0.046 0.000 1.193 82 L HN 0.214 nan 8.230 nan 0.000 0.488 83 K N 2.484 122.807 120.400 -0.128 0.000 2.589 83 K HA -0.154 4.166 4.320 0.000 0.000 0.195 83 K C 1.248 177.785 176.600 -0.105 0.000 1.042 83 K CA 0.859 57.038 56.287 -0.181 0.000 0.940 83 K CB -0.257 32.097 32.500 -0.244 0.000 0.776 83 K HN 0.668 nan 8.250 nan 0.000 0.487 84 N N 0.393 119.057 118.700 -0.060 0.000 2.501 84 N HA -0.083 4.657 4.740 0.000 0.000 0.195 84 N C 0.884 176.386 175.510 -0.014 0.000 1.213 84 N CA 0.480 53.515 53.050 -0.025 0.000 0.864 84 N CB 0.125 38.600 38.487 -0.019 0.000 0.999 84 N HN 0.242 nan 8.380 nan 0.000 0.454 85 L N 0.361 121.567 121.223 -0.028 0.000 2.416 85 L HA 0.144 4.485 4.340 0.000 0.000 0.216 85 L C 0.467 177.349 176.870 0.019 0.000 1.098 85 L CA 0.078 54.911 54.840 -0.010 0.000 0.840 85 L CB 0.232 42.273 42.059 -0.029 0.000 0.981 85 L HN -0.072 nan 8.230 nan 0.000 0.462 86 V N 1.585 121.511 119.914 0.021 0.000 2.470 86 V HA -0.037 4.083 4.120 0.000 0.000 0.276 86 V C 1.226 177.382 176.094 0.104 0.000 1.040 86 V CA 0.267 62.621 62.300 0.091 0.000 1.008 86 V CB 1.510 33.407 31.823 0.123 0.000 0.990 86 V HN 0.268 nan 8.190 nan 0.000 0.477 87 L N 2.948 124.251 121.223 0.134 0.000 2.567 87 L HA 0.313 4.653 4.340 0.000 0.000 0.225 87 L C 0.397 177.336 176.870 0.115 0.000 1.119 87 L CA 0.740 55.650 54.840 0.117 0.000 0.871 87 L CB 0.294 42.430 42.059 0.128 0.000 1.036 87 L HN 0.906 nan 8.230 nan 0.000 0.459 88 D N -1.478 119.016 120.400 0.157 0.000 2.972 88 D HA 0.333 4.973 4.640 0.000 0.000 0.294 88 D C -1.466 174.955 176.300 0.202 0.000 1.211 88 D CA -0.443 53.637 54.000 0.134 0.000 0.732 88 D CB 1.009 41.832 40.800 0.039 0.000 1.257 88 D HN -0.097 nan 8.370 nan 0.000 0.435 89 I N 1.273 121.966 120.570 0.206 0.000 2.685 89 I HA 0.430 4.600 4.170 0.000 0.000 0.289 89 I C -1.199 175.127 176.117 0.348 0.000 1.292 89 I CA -0.569 60.901 61.300 0.283 0.000 1.050 89 I CB 2.083 40.230 38.000 0.245 0.000 1.301 89 I HN 0.384 nan 8.210 nan 0.000 0.425 90 D N 3.434 124.005 120.400 0.285 0.000 2.744 90 D HA 0.769 5.410 4.640 0.000 0.000 0.304 90 D C -1.633 174.738 176.300 0.119 0.000 1.179 90 D CA 0.022 54.079 54.000 0.096 0.000 1.024 90 D CB 2.423 43.202 40.800 -0.035 0.000 1.453 90 D HN 0.453 nan 8.370 nan 0.000 0.529 91 Y N -1.277 118.895 120.300 -0.213 0.000 2.852 91 Y HA 0.587 5.137 4.550 0.000 0.000 0.350 91 Y C -1.344 174.445 175.900 -0.184 0.000 1.272 91 Y CA -0.943 57.043 58.100 -0.189 0.000 1.086 91 Y CB 0.270 38.602 38.460 -0.214 0.000 1.408 91 Y HN 0.596 nan 8.280 nan 0.000 0.447 92 N N -0.990 117.649 118.700 -0.101 0.000 3.593 92 N HA 0.261 5.001 4.740 0.000 0.000 0.357 92 N C -2.289 173.241 175.510 0.035 0.000 1.518 92 N CA -0.364 52.593 53.050 -0.156 0.000 0.823 92 N CB -0.075 38.306 38.487 -0.177 0.000 2.346 92 N HN 0.693 nan 8.380 nan 0.000 0.521 93 D N -0.850 119.544 120.400 -0.011 0.000 2.485 93 D HA 0.755 5.395 4.640 0.000 0.000 0.221 93 D C 0.317 176.614 176.300 -0.005 0.000 1.112 93 D CA -0.188 53.821 54.000 0.015 0.000 0.911 93 D CB 0.819 41.625 40.800 0.011 0.000 1.019 93 D HN 0.911 nan 8.370 nan 0.000 0.516 94 A N 1.655 124.475 122.820 0.000 0.000 3.563 94 A HA 0.230 4.550 4.320 0.000 0.000 0.182 94 A C -0.438 177.133 177.584 -0.020 0.000 1.299 94 A CA 0.211 52.240 52.037 -0.013 0.000 1.187 94 A CB -0.278 18.701 19.000 -0.036 0.000 0.836 94 A HN 0.997 nan 8.150 nan 0.000 0.400 95 V N 0.949 120.823 119.914 -0.067 0.000 3.048 95 V HA 0.645 4.766 4.120 0.000 0.000 0.303 95 V C -1.307 174.728 176.094 -0.098 0.000 1.214 95 V CA -0.362 61.881 62.300 -0.094 0.000 0.984 95 V CB 2.034 33.724 31.823 -0.222 0.000 1.054 95 V HN 0.877 nan 8.190 nan 0.000 0.430 96 V N 5.399 125.302 119.914 -0.019 0.000 2.686 96 V HA 0.546 4.666 4.120 0.000 0.000 0.295 96 V C -0.205 175.898 176.094 0.013 0.000 1.057 96 V CA -0.272 62.069 62.300 0.069 0.000 1.012 96 V CB 1.649 33.544 31.823 0.121 0.000 1.006 96 V HN 0.698 nan 8.190 nan 0.000 0.477 97 V N 5.890 125.846 119.914 0.069 0.000 2.398 97 V HA 0.418 4.538 4.120 0.000 0.000 0.282 97 V C -0.247 176.009 176.094 0.269 0.000 1.014 97 V CA -0.251 62.124 62.300 0.126 0.000 0.838 97 V CB 1.239 33.075 31.823 0.022 0.000 1.018 97 V HN 0.647 nan 8.190 nan 0.000 0.432 98 I N 4.608 125.331 120.570 0.255 0.000 2.342 98 I HA 0.435 4.605 4.170 0.000 0.000 0.291 98 I C 0.111 176.381 176.117 0.256 0.000 1.010 98 I CA -0.251 61.214 61.300 0.274 0.000 1.308 98 I CB 0.765 38.897 38.000 0.219 0.000 1.400 98 I HN 0.552 nan 8.210 nan 0.000 0.488 99 H N 3.051 122.208 119.070 0.146 0.000 2.615 99 H HA 0.751 5.307 4.556 0.000 0.000 0.346 99 H C -0.164 175.227 175.328 0.104 0.000 1.200 99 H CA -0.579 55.538 56.048 0.117 0.000 1.264 99 H CB 1.957 31.776 29.762 0.095 0.000 1.699 99 H HN 0.660 nan 8.280 nan 0.000 0.567 100 T N -2.237 112.412 114.554 0.158 0.000 2.802 100 T HA 0.421 4.771 4.350 0.000 0.000 0.311 100 T C -0.637 174.109 174.700 0.077 0.000 1.405 100 T CA -1.214 60.949 62.100 0.106 0.000 1.016 100 T CB 0.756 69.665 68.868 0.069 0.000 1.352 100 T HN 0.458 nan 8.240 nan 0.000 0.498 101 S N 2.066 117.799 115.700 0.055 0.000 2.573 101 S HA 0.313 4.783 4.470 0.000 0.000 0.277 101 S C -2.406 172.211 174.600 0.028 0.000 1.346 101 S CA -0.636 57.588 58.200 0.040 0.000 1.034 101 S CB -0.649 62.566 63.200 0.025 0.000 0.879 101 S HN 0.628 nan 8.310 nan 0.000 0.528 102 P HA 0.038 nan 4.420 nan 0.000 0.257 102 P C 1.111 178.415 177.300 0.007 0.000 1.162 102 P CA 1.733 64.842 63.100 0.015 0.000 0.762 102 P CB -0.280 31.428 31.700 0.014 0.000 0.753 103 G N 3.922 112.723 108.800 0.002 0.000 2.383 103 G HA2 -0.393 3.567 3.960 0.000 0.000 0.229 103 G HA3 -0.393 3.567 3.960 0.000 0.000 0.229 103 G C 1.329 176.226 174.900 -0.004 0.000 1.089 103 G CA 0.528 45.626 45.100 -0.003 0.000 0.640 103 G HN 0.653 nan 8.290 nan 0.000 0.510 104 A N 1.148 123.968 122.820 0.000 0.000 2.093 104 A HA 0.224 4.544 4.320 0.000 0.000 0.222 104 A C 2.900 180.485 177.584 0.002 0.000 1.162 104 A CA 3.029 55.066 52.037 -0.001 0.000 0.655 104 A CB -1.018 17.983 19.000 0.002 0.000 0.805 104 A HN 2.252 nan 8.150 nan 0.000 0.461 105 A N -0.528 122.294 122.820 0.002 0.000 1.901 105 A HA -0.402 3.918 4.320 0.000 0.000 0.227 105 A C 2.063 179.652 177.584 0.007 0.000 1.551 105 A CA 2.433 54.470 52.037 0.001 0.000 0.769 105 A CB -0.944 18.044 19.000 -0.019 0.000 0.845 105 A HN 0.581 nan 8.150 nan 0.000 0.481 106 Q N -0.666 119.133 119.800 -0.002 0.000 2.029 106 Q HA -0.217 4.123 4.340 0.000 0.000 0.209 106 Q C 2.301 178.303 176.000 0.004 0.000 0.999 106 Q CA 1.717 57.519 55.803 -0.001 0.000 0.857 106 Q CB -0.985 27.749 28.738 -0.007 0.000 0.926 106 Q HN 0.745 nan 8.270 nan 0.000 0.415 107 L N 0.509 121.730 121.223 -0.004 0.000 1.997 107 L HA -0.247 4.093 4.340 0.000 0.000 0.216 107 L C 2.384 179.247 176.870 -0.011 0.000 1.074 107 L CA 1.480 56.313 54.840 -0.011 0.000 0.763 107 L CB -0.346 41.700 42.059 -0.021 0.000 0.890 107 L HN 0.234 nan 8.230 nan 0.000 0.434 108 I N -0.345 120.220 120.570 -0.009 0.000 2.226 108 I HA -0.263 3.907 4.170 0.000 0.000 0.245 108 I C 2.730 178.889 176.117 0.071 0.000 1.100 108 I CA 1.145 62.439 61.300 -0.010 0.000 1.374 108 I CB -0.889 37.108 38.000 -0.005 0.000 1.057 108 I HN 0.306 nan 8.210 nan 0.000 0.413 109 A N 1.097 123.964 122.820 0.078 0.000 2.076 109 A HA -0.228 4.092 4.320 0.000 0.000 0.220 109 A C 2.505 180.130 177.584 0.069 0.000 1.160 109 A CA 1.402 53.494 52.037 0.091 0.000 0.653 109 A CB -0.726 18.308 19.000 0.057 0.000 0.801 109 A HN 0.381 nan 8.150 nan 0.000 0.455 110 R N -0.528 119.996 120.500 0.040 0.000 2.082 110 R HA -0.165 4.175 4.340 0.000 0.000 0.234 110 R C 1.832 178.153 176.300 0.036 0.000 1.136 110 R CA 1.904 58.019 56.100 0.025 0.000 0.935 110 R CB -0.575 29.729 30.300 0.006 0.000 0.842 110 R HN 0.373 nan 8.270 nan 0.000 0.430 111 L N 1.388 122.634 121.223 0.037 0.000 2.034 111 L HA -0.262 4.078 4.340 0.000 0.000 0.217 111 L C 2.509 179.437 176.870 0.096 0.000 1.077 111 L CA 1.707 56.579 54.840 0.054 0.000 0.769 111 L CB -1.044 41.039 42.059 0.040 0.000 0.890 111 L HN 0.280 nan 8.230 nan 0.000 0.435 112 L N -0.992 120.314 121.223 0.139 0.000 1.989 112 L HA -0.276 4.064 4.340 0.000 0.000 0.211 112 L C 2.155 179.052 176.870 0.046 0.000 1.071 112 L CA 1.655 56.560 54.840 0.108 0.000 0.749 112 L CB -0.770 41.357 42.059 0.114 0.000 0.890 112 L HN 0.243 nan 8.230 nan 0.000 0.431 113 D N -0.454 119.968 120.400 0.038 0.000 2.280 113 D HA -0.156 4.484 4.640 0.000 0.000 0.206 113 D C 1.105 177.410 176.300 0.009 0.000 0.988 113 D CA 1.014 55.024 54.000 0.017 0.000 0.886 113 D CB 0.012 40.821 40.800 0.015 0.000 0.914 113 D HN 0.112 nan 8.370 nan 0.000 0.473 114 S N -0.024 115.686 115.700 0.017 0.000 2.945 114 S HA 0.180 4.650 4.470 0.000 0.000 0.227 114 S C 0.779 175.382 174.600 0.006 0.000 1.353 114 S CA -0.314 57.892 58.200 0.010 0.000 1.236 114 S CB 0.337 63.545 63.200 0.014 0.000 1.069 114 S HN 0.193 nan 8.310 nan 0.000 0.509 115 L N 0.546 121.762 121.223 -0.011 0.000 2.666 115 L HA 0.391 4.731 4.340 0.000 0.000 0.184 115 L C 1.066 177.900 176.870 -0.060 0.000 1.092 115 L CA 1.069 55.888 54.840 -0.036 0.000 0.857 115 L CB -1.127 40.901 42.059 -0.052 0.000 1.281 115 L HN 0.586 nan 8.230 nan 0.000 0.489 116 G N 1.034 109.796 108.800 -0.064 0.000 2.785 116 G HA2 -0.265 3.695 3.960 0.000 0.000 0.685 116 G HA3 -0.265 3.695 3.960 0.000 0.000 0.685 116 G C 0.553 175.380 174.900 -0.123 0.000 1.480 116 G CA 0.115 45.172 45.100 -0.071 0.000 0.915 116 G HN 0.231 nan 8.290 nan 0.000 0.576 117 K N 0.838 121.176 120.400 -0.104 0.000 2.113 117 K HA -0.151 4.169 4.320 0.000 0.000 0.208 117 K C 3.078 179.576 176.600 -0.169 0.000 1.047 117 K CA 1.956 58.160 56.287 -0.138 0.000 0.928 117 K CB -0.313 32.152 32.500 -0.059 0.000 0.716 117 K HN 0.904 nan 8.250 nan 0.000 0.446 118 A N 1.738 124.509 122.820 -0.081 0.000 1.915 118 A HA -0.251 4.069 4.320 0.000 0.000 0.220 118 A C 1.818 179.372 177.584 -0.051 0.000 1.198 118 A CA 2.041 54.067 52.037 -0.019 0.000 0.647 118 A CB -0.368 18.630 19.000 -0.003 0.000 0.825 118 A HN 0.247 nan 8.150 nan 0.000 0.456 119 E N -2.388 117.709 120.200 -0.171 0.000 2.447 119 E HA 0.332 4.682 4.350 0.000 0.000 0.195 119 E C 1.167 177.312 176.600 -0.759 0.000 1.028 119 E CA 0.857 57.122 56.400 -0.225 0.000 0.876 119 E CB 0.243 29.870 29.700 -0.122 0.000 0.885 119 E HN 0.870 nan 8.360 nan 0.000 0.500 120 G N 0.374 108.594 108.800 -0.966 0.000 2.154 120 G HA2 -0.206 3.754 3.960 0.000 0.000 0.186 120 G HA3 -0.206 3.754 3.960 0.000 0.000 0.186 120 G C 0.069 174.641 174.900 -0.547 0.000 1.000 120 G CA -0.302 43.999 45.100 -1.331 0.000 0.664 120 G HN 0.196 nan 8.290 nan 0.000 0.513 121 I N 2.270 122.644 120.570 -0.327 0.000 2.307 121 I HA 0.218 4.388 4.170 0.000 0.000 0.287 121 I C 1.568 177.611 176.117 -0.123 0.000 1.054 121 I CA -0.740 60.455 61.300 -0.176 0.000 1.218 121 I CB 1.188 39.117 38.000 -0.118 0.000 1.398 121 I HN 0.075 nan 8.210 nan 0.000 0.475 122 L N 6.091 127.257 121.223 -0.094 0.000 2.275 122 L HA 0.168 4.508 4.340 0.000 0.000 0.215 122 L C 0.601 177.456 176.870 -0.025 0.000 1.119 122 L CA 1.313 56.122 54.840 -0.051 0.000 0.790 122 L CB -0.305 41.738 42.059 -0.027 0.000 0.919 122 L HN 0.724 nan 8.230 nan 0.000 0.443 123 G N -1.353 107.438 108.800 -0.016 0.000 2.404 123 G HA2 0.346 4.306 3.960 0.000 0.000 0.298 123 G HA3 0.346 4.306 3.960 0.000 0.000 0.298 123 G C -1.431 173.480 174.900 0.018 0.000 1.577 123 G CA -0.411 44.690 45.100 0.002 0.000 0.847 123 G HN -0.081 nan 8.290 nan 0.000 0.598 124 T N 1.030 115.599 114.554 0.026 0.000 3.050 124 T HA 0.448 4.798 4.350 0.000 0.000 0.310 124 T C -1.053 173.670 174.700 0.038 0.000 0.978 124 T CA -0.269 61.859 62.100 0.047 0.000 1.013 124 T CB 1.285 70.178 68.868 0.041 0.000 1.000 124 T HN 0.803 nan 8.240 nan 0.000 0.447 125 I N 3.825 124.422 120.570 0.045 0.000 2.339 125 I HA 0.825 4.995 4.170 0.000 0.000 0.290 125 I C -0.407 175.690 176.117 -0.032 0.000 0.994 125 I CA -0.780 60.518 61.300 -0.003 0.000 1.191 125 I CB 0.408 38.394 38.000 -0.023 0.000 1.343 125 I HN 0.738 nan 8.210 nan 0.000 0.458 126 A N 4.747 127.542 122.820 -0.041 0.000 2.423 126 A HA 1.015 5.335 4.320 0.000 0.000 0.304 126 A C -0.470 177.066 177.584 -0.079 0.000 1.104 126 A CA -0.163 51.839 52.037 -0.058 0.000 0.757 126 A CB 1.596 20.592 19.000 -0.007 0.000 1.313 126 A HN 1.212 nan 8.150 nan 0.000 0.423 127 G N 0.368 109.110 108.800 -0.097 0.000 2.657 127 G HA2 0.534 4.495 3.960 0.000 0.000 0.303 127 G HA3 0.534 4.495 3.960 0.000 0.000 0.303 127 G C -0.667 174.182 174.900 -0.085 0.000 1.457 127 G CA 0.403 45.452 45.100 -0.085 0.000 0.982 127 G HN 1.074 nan 8.290 nan 0.000 0.583 128 D N 1.705 122.071 120.400 -0.057 0.000 4.443 128 D HA -0.228 4.413 4.640 0.000 0.000 0.169 128 D C 0.667 176.943 176.300 -0.040 0.000 0.861 128 D CA 2.166 56.139 54.000 -0.046 0.000 1.940 128 D CB -0.975 39.794 40.800 -0.052 0.000 1.092 128 D HN 0.872 nan 8.370 nan 0.000 0.450 129 D N 0.118 120.481 120.400 -0.061 0.000 2.672 129 D HA 0.269 4.909 4.640 0.000 0.000 0.287 129 D C -0.686 175.522 176.300 -0.153 0.000 1.559 129 D CA 0.047 54.013 54.000 -0.057 0.000 0.796 129 D CB 0.139 40.931 40.800 -0.014 0.000 1.181 129 D HN 0.307 nan 8.370 nan 0.000 0.458 130 T N 0.508 114.960 114.554 -0.169 0.000 2.921 130 T HA 0.566 4.917 4.350 0.000 0.000 0.297 130 T C -0.333 174.318 174.700 -0.082 0.000 1.013 130 T CA -0.478 61.486 62.100 -0.227 0.000 0.990 130 T CB 1.894 70.616 68.868 -0.243 0.000 1.023 130 T HN 0.044 nan 8.240 nan 0.000 0.447 131 I N 3.123 123.714 120.570 0.035 0.000 2.389 131 I HA 0.456 4.627 4.170 0.000 0.000 0.288 131 I C -0.991 175.285 176.117 0.265 0.000 0.999 131 I CA -0.805 60.552 61.300 0.095 0.000 1.129 131 I CB 1.199 39.272 38.000 0.122 0.000 1.288 131 I HN 0.441 nan 8.210 nan 0.000 0.444 132 F N 3.875 123.826 119.950 0.003 0.000 2.420 132 F HA 0.510 5.037 4.527 0.000 0.000 0.342 132 F C 0.603 176.411 175.800 0.014 0.000 1.113 132 F CA -0.864 57.145 58.000 0.015 0.000 1.059 132 F CB 1.877 40.884 39.000 0.012 0.000 1.128 132 F HN 0.256 nan 8.300 nan 0.000 0.475 133 T N 2.028 116.693 114.554 0.185 0.000 2.893 133 T HA 0.570 4.920 4.350 0.000 0.000 0.293 133 T C -0.775 173.957 174.700 0.054 0.000 1.027 133 T CA -0.329 61.826 62.100 0.091 0.000 0.988 133 T CB 1.618 70.508 68.868 0.036 0.000 1.043 133 T HN 0.697 nan 8.240 nan 0.000 0.461 134 T N 3.955 118.529 114.554 0.033 0.000 2.924 134 T HA 0.780 5.130 4.350 0.000 0.000 0.291 134 T C -2.873 171.820 174.700 -0.011 0.000 1.045 134 T CA -2.014 60.096 62.100 0.017 0.000 1.015 134 T CB 1.873 70.760 68.868 0.032 0.000 1.103 134 T HN 0.558 nan 8.240 nan 0.000 0.496 135 P HA 0.463 nan 4.420 nan 0.000 0.282 135 P C -1.119 176.175 177.300 -0.010 0.000 1.249 135 P CA -0.442 62.647 63.100 -0.018 0.000 0.806 135 P CB 1.025 32.752 31.700 0.047 0.000 0.984 136 A N 3.319 126.096 122.820 -0.072 0.000 2.272 136 A HA 0.248 4.568 4.320 0.000 0.000 0.275 136 A C 0.533 178.194 177.584 0.127 0.000 1.096 136 A CA -0.695 51.328 52.037 -0.024 0.000 0.822 136 A CB -0.258 18.665 19.000 -0.128 0.000 1.088 136 A HN 0.578 nan 8.150 nan 0.000 0.495 137 N N -0.093 118.683 118.700 0.127 0.000 2.412 137 N HA 0.240 4.980 4.740 0.000 0.000 0.254 137 N C 0.978 176.651 175.510 0.271 0.000 1.232 137 N CA 1.659 54.801 53.050 0.154 0.000 0.880 137 N CB 0.580 39.122 38.487 0.092 0.000 1.076 137 N HN 1.301 nan 8.380 nan 0.000 0.458 138 G N 1.010 109.910 108.800 0.167 0.000 2.141 138 G HA2 -0.244 3.716 3.960 0.000 0.000 0.242 138 G HA3 -0.244 3.716 3.960 0.000 0.000 0.242 138 G C -0.559 174.242 174.900 -0.164 0.000 0.982 138 G CA -0.265 44.847 45.100 0.020 0.000 0.662 138 G HN 0.501 nan 8.290 nan 0.000 0.527 139 F N 0.983 120.925 119.950 -0.014 0.000 2.573 139 F HA 0.582 5.109 4.527 0.000 0.000 0.316 139 F C 0.661 176.446 175.800 -0.025 0.000 1.148 139 F CA -0.339 57.648 58.000 -0.021 0.000 0.940 139 F CB 1.739 40.724 39.000 -0.025 0.000 1.214 139 F HN 0.258 nan 8.300 nan 0.000 0.448 140 T N -0.881 113.733 114.554 0.101 0.000 2.868 140 T HA 0.283 4.633 4.350 0.000 0.000 0.292 140 T C 1.118 175.841 174.700 0.039 0.000 1.028 140 T CA -0.625 61.506 62.100 0.051 0.000 1.059 140 T CB 1.269 70.142 68.868 0.008 0.000 0.991 140 T HN 0.341 nan 8.240 nan 0.000 0.531 141 V N 1.936 121.860 119.914 0.016 0.000 2.469 141 V HA -0.119 4.001 4.120 0.000 0.000 0.251 141 V C 2.793 178.748 176.094 -0.233 0.000 1.064 141 V CA 2.202 64.487 62.300 -0.024 0.000 1.066 141 V CB -0.995 30.876 31.823 0.080 0.000 0.667 141 V HN 1.022 nan 8.190 nan 0.000 0.461 142 K N 0.011 120.257 120.400 -0.256 0.000 2.025 142 K HA -0.211 4.109 4.320 0.000 0.000 0.207 142 K C 1.827 178.331 176.600 -0.160 0.000 1.049 142 K CA 1.832 57.870 56.287 -0.414 0.000 0.933 142 K CB -0.215 32.181 32.500 -0.173 0.000 0.714 142 K HN 0.379 nan 8.250 nan 0.000 0.438 143 D N 1.151 121.522 120.400 -0.049 0.000 2.144 143 D HA -0.169 4.472 4.640 0.000 0.000 0.199 143 D C 1.776 178.121 176.300 0.075 0.000 0.984 143 D CA 0.629 54.647 54.000 0.030 0.000 0.834 143 D CB -0.000 40.838 40.800 0.064 0.000 0.955 143 D HN 0.210 nan 8.370 nan 0.000 0.465 144 L N -0.261 120.995 121.223 0.054 0.000 2.131 144 L HA -0.146 4.194 4.340 0.000 0.000 0.206 144 L C 2.167 179.002 176.870 -0.058 0.000 1.087 144 L CA 1.026 55.870 54.840 0.005 0.000 0.767 144 L CB -0.487 41.563 42.059 -0.015 0.000 0.917 144 L HN 0.030 nan 8.230 nan 0.000 0.441 145 Y N 1.586 121.733 120.300 -0.254 0.000 2.165 145 Y HA -0.323 4.227 4.550 0.000 0.000 0.286 145 Y C 2.393 178.168 175.900 -0.209 0.000 1.155 145 Y CA 2.199 60.114 58.100 -0.309 0.000 1.164 145 Y CB -0.168 37.920 38.460 -0.619 0.000 0.978 145 Y HN 0.264 nan 8.280 nan 0.000 0.513 146 E N 0.048 120.175 120.200 -0.122 0.000 2.021 146 E HA -0.249 4.101 4.350 0.000 0.000 0.200 146 E C 2.434 178.935 176.600 -0.164 0.000 1.015 146 E CA 1.821 58.142 56.400 -0.132 0.000 0.824 146 E CB -0.767 28.914 29.700 -0.031 0.000 0.762 146 E HN 0.516 nan 8.360 nan 0.000 0.454 147 A N 0.514 123.272 122.820 -0.103 0.000 1.870 147 A HA -0.302 4.018 4.320 0.000 0.000 0.219 147 A C 2.179 179.655 177.584 -0.180 0.000 1.224 147 A CA 2.366 54.343 52.037 -0.099 0.000 0.650 147 A CB -1.140 17.810 19.000 -0.083 0.000 0.836 147 A HN 0.283 nan 8.150 nan 0.000 0.454 148 I N -0.533 119.851 120.570 -0.309 0.000 2.151 148 I HA -0.246 3.924 4.170 0.000 0.000 0.243 148 I C 2.285 178.120 176.117 -0.470 0.000 1.080 148 I CA 1.078 62.031 61.300 -0.578 0.000 1.339 148 I CB -0.846 36.686 38.000 -0.779 0.000 1.039 148 I HN 0.219 nan 8.210 nan 0.000 0.409 149 L N -0.010 120.967 121.223 -0.409 0.000 2.013 149 L HA -0.235 4.105 4.340 0.000 0.000 0.212 149 L C 2.517 179.342 176.870 -0.075 0.000 1.073 149 L CA 1.768 56.450 54.840 -0.262 0.000 0.753 149 L CB -1.359 40.489 42.059 -0.352 0.000 0.890 149 L HN 0.398 nan 8.230 nan 0.000 0.432 150 E N -0.527 119.632 120.200 -0.069 0.000 2.028 150 E HA -0.222 4.128 4.350 0.000 0.000 0.190 150 E C 2.194 178.824 176.600 0.051 0.000 0.984 150 E CA 0.887 57.282 56.400 -0.007 0.000 0.800 150 E CB -0.132 29.561 29.700 -0.012 0.000 0.758 150 E HN 0.324 nan 8.360 nan 0.000 0.448 151 L N 0.371 121.635 121.223 0.069 0.000 2.353 151 L HA -0.013 4.327 4.340 0.000 0.000 0.220 151 L C -0.011 177.081 176.870 0.370 0.000 1.133 151 L CA 1.091 56.032 54.840 0.169 0.000 0.798 151 L CB -0.034 42.117 42.059 0.154 0.000 0.922 151 L HN -0.078 nan 8.230 nan 0.000 0.445 152 F N 0.000 119.920 119.950 -0.050 0.000 2.286 152 F HA 0.000 4.527 4.527 0.000 0.000 0.279 152 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 152 F CB 0.000 38.969 39.000 -0.052 0.000 1.145 152 F HN 0.000 nan 8.300 nan 0.000 0.574