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 2wl7_1_A DATA FIRST_RESID 95 DATA SEQUENCE EFEFEEITLE RGNSGLGFSI AGGTDNPHIG DDPGIFITKI IPGGAAAEDG DATA SEQUENCE RLRVNDCILR VNEVDVSEVS HSKAVEALKE AGSIVRLYVR RRRPIL 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 95 E HA 0.000 nan 4.350 nan 0.000 0.291 95 E C 0.000 176.239 176.600 -0.602 0.000 1.382 95 E CA 0.000 56.162 56.400 -0.396 0.000 0.976 95 E CB 0.000 29.377 29.700 -0.538 0.000 0.812 96 F N 1.683 121.593 119.950 -0.067 0.000 2.579 96 F HA 0.524 5.052 4.527 0.001 0.000 0.324 96 F C -0.078 175.577 175.800 -0.242 0.000 1.058 96 F CA -0.698 57.169 58.000 -0.222 0.000 0.944 96 F CB 1.774 40.533 39.000 -0.403 0.000 1.245 96 F HN -0.089 nan 8.300 nan 0.000 0.477 97 E N 1.206 121.321 120.200 -0.141 0.000 2.256 97 E HA 0.570 4.921 4.350 0.002 0.000 0.267 97 E C -1.959 174.403 176.600 -0.397 0.000 0.892 97 E CA -0.473 55.851 56.400 -0.127 0.000 0.775 97 E CB 1.510 31.180 29.700 -0.049 0.000 1.207 97 E HN 0.432 nan 8.360 nan 0.000 0.420 98 F N 1.455 121.383 119.950 -0.038 0.000 2.522 98 F HA 0.456 4.985 4.527 0.002 0.000 0.324 98 F C 0.098 175.805 175.800 -0.156 0.000 1.077 98 F CA -0.693 57.196 58.000 -0.186 0.000 0.944 98 F CB 2.144 41.042 39.000 -0.169 0.000 1.175 98 F HN 0.437 nan 8.300 nan 0.000 0.468 99 E N 1.397 121.536 120.200 -0.102 0.000 2.343 99 E HA 0.156 4.507 4.350 0.002 0.000 0.278 99 E C -1.681 174.918 176.600 -0.002 0.000 0.910 99 E CA -0.726 55.662 56.400 -0.019 0.000 0.757 99 E CB 1.894 31.573 29.700 -0.034 0.000 1.218 99 E HN 0.577 nan 8.360 nan 0.000 0.435 100 E N 5.145 125.420 120.200 0.125 0.000 2.174 100 E HA 0.310 4.661 4.350 0.002 0.000 0.282 100 E C -1.101 175.543 176.600 0.074 0.000 0.992 100 E CA -0.389 56.106 56.400 0.158 0.000 0.803 100 E CB 0.697 30.509 29.700 0.186 0.000 1.090 100 E HN 0.492 nan 8.360 nan 0.000 0.396 101 I N 3.584 124.187 120.570 0.054 0.000 2.468 101 I HA 0.158 4.329 4.170 0.002 0.000 0.285 101 I C -0.434 175.708 176.117 0.041 0.000 1.039 101 I CA -0.540 60.779 61.300 0.031 0.000 1.074 101 I CB 2.223 40.222 38.000 -0.001 0.000 1.228 101 I HN 0.268 nan 8.210 nan 0.000 0.436 102 T N 7.138 121.717 114.554 0.041 0.000 2.771 102 T HA 0.621 4.972 4.350 0.002 0.000 0.281 102 T C -0.200 174.526 174.700 0.044 0.000 0.982 102 T CA -0.381 61.745 62.100 0.043 0.000 0.978 102 T CB 0.941 69.831 68.868 0.037 0.000 0.930 102 T HN 0.258 nan 8.240 nan 0.000 0.447 103 L N 2.952 124.208 121.223 0.054 0.000 2.334 103 L HA 0.520 4.861 4.340 0.002 0.000 0.276 103 L C 0.321 177.217 176.870 0.043 0.000 1.014 103 L CA -0.915 53.960 54.840 0.057 0.000 0.815 103 L CB 1.764 43.878 42.059 0.092 0.000 1.268 103 L HN 0.558 nan 8.230 nan 0.000 0.428 104 E N 2.129 122.350 120.200 0.034 0.000 2.055 104 E HA 0.195 4.546 4.350 0.002 0.000 0.274 104 E C 0.381 176.992 176.600 0.019 0.000 0.949 104 E CA -0.325 56.089 56.400 0.023 0.000 0.775 104 E CB 1.841 31.552 29.700 0.018 0.000 1.097 104 E HN 0.423 nan 8.360 nan 0.000 0.404 105 R N 3.281 123.788 120.500 0.013 0.000 2.083 105 R HA -0.124 4.218 4.340 0.002 0.000 0.237 105 R C 1.076 177.374 176.300 -0.004 0.000 1.137 105 R CA 1.565 57.666 56.100 0.001 0.000 0.951 105 R CB -0.323 29.971 30.300 -0.010 0.000 0.851 105 R HN 0.814 nan 8.270 nan 0.000 0.434 106 G N 0.107 108.906 108.800 -0.002 0.000 2.578 106 G HA2 -0.360 3.601 3.960 0.002 0.000 0.275 106 G HA3 -0.360 3.601 3.960 0.002 0.000 0.275 106 G C 0.173 175.068 174.900 -0.009 0.000 1.271 106 G CA 0.309 45.407 45.100 -0.003 0.000 0.941 106 G HN 0.457 nan 8.290 nan 0.000 0.564 107 N N 0.045 118.740 118.700 -0.008 0.000 2.392 107 N HA 0.065 4.806 4.740 0.002 0.000 0.177 107 N C 2.451 177.952 175.510 -0.014 0.000 1.066 107 N CA 1.153 54.196 53.050 -0.011 0.000 0.895 107 N CB 0.088 38.570 38.487 -0.008 0.000 0.988 107 N HN 0.407 nan 8.380 nan 0.000 0.457 108 S N -0.095 115.597 115.700 -0.012 0.000 2.423 108 S HA 0.156 4.627 4.470 0.002 0.000 0.231 108 S C 1.135 175.719 174.600 -0.026 0.000 1.014 108 S CA 0.668 58.860 58.200 -0.013 0.000 0.965 108 S CB -0.168 63.029 63.200 -0.005 0.000 0.785 108 S HN 0.621 nan 8.310 nan 0.000 0.495 109 G N 0.405 109.186 108.800 -0.032 0.000 2.707 109 G HA2 -0.169 3.792 3.960 0.002 0.000 0.686 109 G HA3 -0.169 3.792 3.960 0.002 0.000 0.686 109 G C 0.260 175.118 174.900 -0.070 0.000 1.315 109 G CA -0.374 44.690 45.100 -0.060 0.000 0.832 109 G HN 0.234 nan 8.290 nan 0.000 0.573 110 L N 1.364 122.508 121.223 -0.133 0.000 2.042 110 L HA 0.162 4.503 4.340 0.002 0.000 0.210 110 L C 2.482 179.272 176.870 -0.134 0.000 1.076 110 L CA 1.776 56.522 54.840 -0.156 0.000 0.749 110 L CB -0.686 41.141 42.059 -0.388 0.000 0.893 110 L HN 2.371 nan 8.230 nan 0.000 0.432 111 G N 0.567 109.233 108.800 -0.223 0.000 2.289 111 G HA2 -0.286 3.675 3.960 0.002 0.000 0.280 111 G HA3 -0.286 3.675 3.960 0.002 0.000 0.280 111 G C -0.255 174.658 174.900 0.022 0.000 1.089 111 G CA 0.291 45.337 45.100 -0.090 0.000 0.939 111 G HN 0.378 nan 8.290 nan 0.000 0.499 112 F N -1.632 118.318 119.950 0.001 0.000 2.631 112 F HA 0.867 5.394 4.527 0.001 0.000 0.308 112 F C -0.167 175.636 175.800 0.005 0.000 1.097 112 F CA -1.652 56.349 58.000 0.003 0.000 0.952 112 F CB 0.916 39.916 39.000 0.000 0.000 1.307 112 F HN 0.096 nan 8.300 nan 0.000 0.450 113 S N 2.335 118.194 115.700 0.266 0.000 2.578 113 S HA 0.834 5.305 4.470 0.002 0.000 0.283 113 S C -0.363 174.379 174.600 0.238 0.000 1.195 113 S CA -0.656 57.651 58.200 0.178 0.000 1.050 113 S CB 1.249 64.510 63.200 0.103 0.000 1.012 113 S HN 0.741 nan 8.310 nan 0.000 0.511 114 I N -0.854 119.835 120.570 0.198 0.000 2.892 114 I HA 1.012 5.183 4.170 0.002 0.000 0.306 114 I C -0.605 175.618 176.117 0.176 0.000 1.078 114 I CA -1.264 60.138 61.300 0.171 0.000 1.032 114 I CB 1.997 40.096 38.000 0.164 0.000 1.229 114 I HN 0.640 nan 8.210 nan 0.000 0.435 115 A N 2.588 125.455 122.820 0.078 0.000 2.556 115 A HA 1.025 5.347 4.320 0.002 0.000 0.294 115 A C -0.125 177.560 177.584 0.169 0.000 1.091 115 A CA -0.195 51.867 52.037 0.042 0.000 0.704 115 A CB 1.201 19.972 19.000 -0.381 0.000 1.300 115 A HN 2.105 nan 8.150 nan 0.000 0.406 116 G N -0.987 107.981 108.800 0.280 0.000 2.422 116 G HA2 0.649 4.610 3.960 0.002 0.000 0.607 116 G HA3 0.649 4.610 3.960 0.002 0.000 0.607 116 G C 0.604 175.675 174.900 0.285 0.000 1.270 116 G CA 0.583 45.877 45.100 0.324 0.000 0.992 116 G HN 3.079 nan 8.290 nan 0.000 0.499 117 G N -3.043 105.874 108.800 0.194 0.000 2.428 117 G HA2 0.536 4.497 3.960 0.002 0.000 0.681 117 G HA3 0.536 4.497 3.960 0.002 0.000 0.681 117 G C 0.949 175.915 174.900 0.111 0.000 1.340 117 G CA 0.871 46.051 45.100 0.133 0.000 0.915 117 G HN 2.460 nan 8.290 nan 0.000 0.645 118 T N -2.045 112.555 114.554 0.076 0.000 2.803 118 T HA -0.146 4.206 4.350 0.002 0.000 0.269 118 T C 1.770 176.508 174.700 0.063 0.000 1.052 118 T CA 2.455 64.592 62.100 0.063 0.000 1.136 118 T CB -0.307 68.587 68.868 0.044 0.000 0.864 118 T HN 0.896 nan 8.240 nan 0.000 0.467 119 D N 0.690 121.131 120.400 0.069 0.000 2.317 119 D HA -0.019 4.622 4.640 0.002 0.000 0.211 119 D C 0.740 177.074 176.300 0.058 0.000 0.966 119 D CA 0.375 54.410 54.000 0.059 0.000 0.876 119 D CB -0.319 40.516 40.800 0.059 0.000 0.927 119 D HN 0.481 nan 8.370 nan 0.000 0.519 120 N N 0.228 118.974 118.700 0.077 0.000 2.884 120 N HA 0.196 4.937 4.740 0.002 0.000 0.211 120 N C -3.011 172.567 175.510 0.112 0.000 1.442 120 N CA -1.189 51.905 53.050 0.072 0.000 0.757 120 N CB 0.948 39.462 38.487 0.044 0.000 1.461 120 N HN -0.231 nan 8.380 nan 0.000 0.557 121 P HA 0.022 nan 4.420 nan 0.000 0.262 121 P C 0.418 177.817 177.300 0.165 0.000 1.182 121 P CA 0.323 63.515 63.100 0.152 0.000 0.761 121 P CB 0.660 32.424 31.700 0.106 0.000 0.795 122 H N 3.631 122.777 119.070 0.127 0.000 2.482 122 H HA 0.252 4.809 4.556 0.002 0.000 0.286 122 H C 0.272 175.564 175.328 -0.059 0.000 1.017 122 H CA 1.022 57.102 56.048 0.052 0.000 1.322 122 H CB 0.169 30.003 29.762 0.120 0.000 1.426 122 H HN 0.279 nan 8.280 nan 0.000 0.546 123 I N 0.588 121.118 120.570 -0.067 0.000 2.497 123 I HA 0.297 4.468 4.170 0.002 0.000 0.284 123 I C 0.846 176.942 176.117 -0.033 0.000 1.060 123 I CA -0.310 60.893 61.300 -0.161 0.000 1.071 123 I CB 1.800 39.629 38.000 -0.285 0.000 1.216 123 I HN 0.515 nan 8.210 nan 0.000 0.442 124 G N 5.787 114.562 108.800 -0.041 0.000 2.634 124 G HA2 -0.308 3.653 3.960 0.002 0.000 0.309 124 G HA3 -0.308 3.653 3.960 0.002 0.000 0.309 124 G C 0.383 175.301 174.900 0.029 0.000 1.265 124 G CA 0.646 45.744 45.100 -0.003 0.000 0.998 124 G HN 0.618 nan 8.290 nan 0.000 0.551 125 D N 1.348 121.775 120.400 0.045 0.000 2.340 125 D HA 0.180 4.822 4.640 0.002 0.000 0.217 125 D C 0.490 176.842 176.300 0.086 0.000 1.081 125 D CA 0.161 54.196 54.000 0.058 0.000 0.842 125 D CB 0.030 40.858 40.800 0.046 0.000 0.934 125 D HN 0.332 nan 8.370 nan 0.000 0.511 126 D N 1.629 122.099 120.400 0.117 0.000 2.346 126 D HA 0.007 4.649 4.640 0.002 0.000 0.260 126 D C -1.704 174.731 176.300 0.224 0.000 1.252 126 D CA -1.479 52.629 54.000 0.179 0.000 0.895 126 D CB 1.442 42.397 40.800 0.258 0.000 1.097 126 D HN 0.055 nan 8.370 nan 0.000 0.489 127 P HA 0.154 nan 4.420 nan 0.000 0.256 127 P C 0.621 177.970 177.300 0.082 0.000 1.384 127 P CA -0.325 62.850 63.100 0.126 0.000 0.879 127 P CB 0.074 31.817 31.700 0.072 0.000 1.403 128 G N 1.124 109.953 108.800 0.049 0.000 2.554 128 G HA2 0.234 4.196 3.960 0.002 0.000 0.238 128 G HA3 0.234 4.196 3.960 0.002 0.000 0.238 128 G C 0.036 174.685 174.900 -0.418 0.000 1.259 128 G CA -0.357 44.538 45.100 -0.342 0.000 0.843 128 G HN 0.031 nan 8.290 nan 0.000 0.582 129 I N 1.517 121.814 120.570 -0.455 0.000 2.301 129 I HA 0.265 4.436 4.170 0.002 0.000 0.292 129 I C -0.537 175.319 176.117 -0.436 0.000 1.046 129 I CA -0.495 60.637 61.300 -0.280 0.000 1.282 129 I CB -0.059 37.838 38.000 -0.172 0.000 1.409 129 I HN 0.133 nan 8.210 nan 0.000 0.484 130 F N 5.626 125.545 119.950 -0.051 0.000 2.443 130 F HA 0.453 4.981 4.527 0.001 0.000 0.335 130 F C 0.638 176.376 175.800 -0.104 0.000 1.104 130 F CA -0.932 57.020 58.000 -0.081 0.000 1.013 130 F CB 1.374 40.341 39.000 -0.054 0.000 1.136 130 F HN 0.156 nan 8.300 nan 0.000 0.470 131 I N 2.503 123.106 120.570 0.054 0.000 2.517 131 I HA 0.039 4.210 4.170 0.002 0.000 0.285 131 I C 1.277 177.420 176.117 0.045 0.000 1.106 131 I CA 0.289 61.586 61.300 -0.006 0.000 1.402 131 I CB 0.506 38.423 38.000 -0.138 0.000 1.399 131 I HN 0.785 nan 8.210 nan 0.000 0.535 132 T N 2.559 117.142 114.554 0.049 0.000 2.990 132 T HA 0.192 4.543 4.350 0.002 0.000 0.250 132 T C 0.599 175.333 174.700 0.057 0.000 1.041 132 T CA -0.070 62.052 62.100 0.037 0.000 1.010 132 T CB 0.621 69.488 68.868 -0.002 0.000 1.003 132 T HN 0.529 nan 8.240 nan 0.000 0.499 133 K N 0.091 120.540 120.400 0.080 0.000 2.572 133 K HA 0.612 4.933 4.320 0.002 0.000 0.263 133 K C -2.214 174.457 176.600 0.118 0.000 0.932 133 K CA -0.793 55.543 56.287 0.081 0.000 0.838 133 K CB 1.978 34.519 32.500 0.069 0.000 1.366 133 K HN 0.162 nan 8.250 nan 0.000 0.425 134 I N 4.895 125.521 120.570 0.094 0.000 2.389 134 I HA 0.356 4.528 4.170 0.002 0.000 0.288 134 I C -0.386 175.780 176.117 0.083 0.000 0.999 134 I CA -1.074 60.295 61.300 0.116 0.000 1.129 134 I CB 1.470 39.521 38.000 0.085 0.000 1.288 134 I HN 0.444 nan 8.210 nan 0.000 0.444 135 I N 7.854 128.474 120.570 0.084 0.000 2.371 135 I HA 0.291 4.462 4.170 0.002 0.000 0.290 135 I C -2.094 174.047 176.117 0.040 0.000 1.028 135 I CA -2.614 58.715 61.300 0.049 0.000 1.345 135 I CB 0.273 38.291 38.000 0.030 0.000 1.407 135 I HN 0.165 nan 8.210 nan 0.000 0.501 136 P HA 0.143 nan 4.420 nan 0.000 0.264 136 P C 0.963 178.275 177.300 0.020 0.000 1.183 136 P CA 0.742 63.857 63.100 0.024 0.000 0.763 136 P CB 0.608 32.320 31.700 0.019 0.000 0.807 137 G N 1.604 110.415 108.800 0.019 0.000 2.284 137 G HA2 -0.192 3.769 3.960 0.002 0.000 0.247 137 G HA3 -0.192 3.769 3.960 0.002 0.000 0.247 137 G C 0.701 175.610 174.900 0.015 0.000 1.012 137 G CA -0.020 45.089 45.100 0.015 0.000 0.618 137 G HN 0.904 nan 8.290 nan 0.000 0.521 138 G N -0.466 108.346 108.800 0.021 0.000 2.651 138 G HA2 0.612 4.573 3.960 0.002 0.000 0.260 138 G HA3 0.612 4.573 3.960 0.002 0.000 0.260 138 G C 1.344 176.266 174.900 0.035 0.000 1.216 138 G CA 1.007 46.119 45.100 0.021 0.000 0.913 138 G HN 1.302 nan 8.290 nan 0.000 0.535 139 A N 0.171 123.014 122.820 0.038 0.000 1.902 139 A HA 0.160 4.481 4.320 0.002 0.000 0.217 139 A C 2.761 180.392 177.584 0.079 0.000 1.181 139 A CA 2.463 54.530 52.037 0.051 0.000 0.623 139 A CB -0.876 18.153 19.000 0.048 0.000 0.818 139 A HN 1.294 nan 8.150 nan 0.000 0.443 140 A N -0.059 122.840 122.820 0.131 0.000 1.883 140 A HA 0.115 4.436 4.320 0.002 0.000 0.217 140 A C 2.513 180.149 177.584 0.085 0.000 1.186 140 A CA 2.270 54.397 52.037 0.149 0.000 0.624 140 A CB -1.035 18.140 19.000 0.292 0.000 0.822 140 A HN 1.055 nan 8.150 nan 0.000 0.444 141 A N -0.593 122.274 122.820 0.078 0.000 1.898 141 A HA -0.116 4.205 4.320 0.002 0.000 0.216 141 A C 1.946 179.552 177.584 0.037 0.000 1.181 141 A CA 1.644 53.712 52.037 0.051 0.000 0.620 141 A CB -0.413 18.614 19.000 0.046 0.000 0.819 141 A HN 0.444 nan 8.150 nan 0.000 0.442 142 E N 0.216 120.437 120.200 0.036 0.000 2.077 142 E HA -0.190 4.161 4.350 0.002 0.000 0.193 142 E C 1.702 178.318 176.600 0.026 0.000 0.989 142 E CA 1.257 57.673 56.400 0.027 0.000 0.800 142 E CB -0.488 29.227 29.700 0.025 0.000 0.746 142 E HN 0.769 nan 8.360 nan 0.000 0.452 143 D N -0.361 120.058 120.400 0.032 0.000 2.117 143 D HA -0.152 4.489 4.640 0.002 0.000 0.198 143 D C 1.382 177.695 176.300 0.021 0.000 0.982 143 D CA 1.896 55.913 54.000 0.027 0.000 0.828 143 D CB 0.231 41.051 40.800 0.034 0.000 0.967 143 D HN 0.276 nan 8.370 nan 0.000 0.464 144 G N 0.821 109.634 108.800 0.021 0.000 2.241 144 G HA2 -0.330 3.631 3.960 0.002 0.000 0.244 144 G HA3 -0.330 3.631 3.960 0.002 0.000 0.244 144 G C 1.429 176.332 174.900 0.005 0.000 0.998 144 G CA 0.502 45.610 45.100 0.014 0.000 0.621 144 G HN 0.391 nan 8.290 nan 0.000 0.519 145 R N -0.753 119.748 120.500 0.002 0.000 2.100 145 R HA 0.299 4.640 4.340 0.002 0.000 0.220 145 R C 1.307 177.590 176.300 -0.029 0.000 1.091 145 R CA 0.446 56.541 56.100 -0.010 0.000 0.986 145 R CB -0.097 30.200 30.300 -0.006 0.000 0.888 145 R HN 0.370 nan 8.270 nan 0.000 0.444 146 L N 1.935 123.134 121.223 -0.040 0.000 2.485 146 L HA 0.035 4.376 4.340 0.002 0.000 0.275 146 L C -0.254 176.577 176.870 -0.066 0.000 1.207 146 L CA 0.896 55.685 54.840 -0.085 0.000 0.855 146 L CB 0.438 42.418 42.059 -0.132 0.000 1.114 146 L HN 0.030 nan 8.230 nan 0.000 0.485 147 R N 2.990 123.443 120.500 -0.078 0.000 2.750 147 R HA 0.555 4.896 4.340 0.002 0.000 0.281 147 R C -1.167 175.107 176.300 -0.044 0.000 0.972 147 R CA -1.236 54.837 56.100 -0.046 0.000 0.912 147 R CB 1.584 31.864 30.300 -0.033 0.000 1.187 147 R HN 0.359 nan 8.270 nan 0.000 0.464 148 V N 3.640 123.545 119.914 -0.015 0.000 2.694 148 V HA -0.124 3.997 4.120 0.002 0.000 0.306 148 V C 0.595 176.700 176.094 0.019 0.000 1.054 148 V CA 0.803 63.106 62.300 0.004 0.000 1.161 148 V CB 0.160 31.994 31.823 0.018 0.000 0.916 148 V HN 0.940 nan 8.190 nan 0.000 0.490 149 N N 1.030 119.761 118.700 0.051 0.000 2.962 149 N HA -0.140 4.601 4.740 0.002 0.000 0.206 149 N C 0.058 175.662 175.510 0.157 0.000 0.907 149 N CA 1.106 54.218 53.050 0.105 0.000 1.029 149 N CB -1.136 37.384 38.487 0.056 0.000 1.009 149 N HN 0.796 nan 8.380 nan 0.000 0.587 150 D N 0.732 121.157 120.400 0.042 0.000 2.488 150 D HA 0.073 4.714 4.640 0.002 0.000 0.238 150 D C 0.452 176.726 176.300 -0.044 0.000 1.138 150 D CA 0.268 54.248 54.000 -0.033 0.000 0.873 150 D CB 0.587 41.312 40.800 -0.124 0.000 1.183 150 D HN 0.335 nan 8.370 nan 0.000 0.458 151 C N 5.008 124.224 119.300 -0.139 0.000 2.265 151 C HA 0.426 4.887 4.460 0.002 0.000 0.332 151 C C 0.285 175.085 174.990 -0.317 0.000 1.248 151 C CA -0.857 57.936 59.018 -0.374 0.000 1.727 151 C CB -1.289 26.141 27.740 -0.516 0.000 2.348 151 C HN 0.443 nan 8.230 nan 0.000 0.519 152 I N 7.857 128.249 120.570 -0.296 0.000 2.436 152 I HA 0.072 4.243 4.170 0.002 0.000 0.289 152 I C 0.877 176.900 176.117 -0.156 0.000 1.083 152 I CA 0.312 61.494 61.300 -0.196 0.000 1.372 152 I CB 0.874 38.783 38.000 -0.152 0.000 1.408 152 I HN 0.713 nan 8.210 nan 0.000 0.516 153 L N 5.731 126.911 121.223 -0.071 0.000 2.357 153 L HA 0.280 4.621 4.340 0.002 0.000 0.211 153 L C 0.998 177.900 176.870 0.052 0.000 1.075 153 L CA 0.293 55.136 54.840 0.004 0.000 0.830 153 L CB 0.047 42.178 42.059 0.120 0.000 0.996 153 L HN 0.542 nan 8.230 nan 0.000 0.467 154 R N -0.047 120.505 120.500 0.087 0.000 2.584 154 R HA 0.559 4.900 4.340 0.002 0.000 0.276 154 R C -1.815 174.518 176.300 0.056 0.000 1.046 154 R CA -0.391 55.751 56.100 0.071 0.000 0.906 154 R CB 2.785 33.139 30.300 0.091 0.000 1.215 154 R HN -0.263 nan 8.270 nan 0.000 0.449 155 V N 5.700 125.632 119.914 0.030 0.000 2.376 155 V HA 0.263 4.384 4.120 0.002 0.000 0.287 155 V C 0.190 176.297 176.094 0.022 0.000 1.015 155 V CA -0.741 61.578 62.300 0.032 0.000 0.834 155 V CB 1.157 32.995 31.823 0.026 0.000 1.001 155 V HN 0.984 nan 8.190 nan 0.000 0.428 156 N N 4.004 122.719 118.700 0.026 0.000 1.414 156 N HA -0.309 4.432 4.740 0.002 0.000 0.142 156 N C 1.065 176.574 175.510 -0.001 0.000 0.587 156 N CA 2.396 55.454 53.050 0.012 0.000 1.068 156 N CB -0.352 38.140 38.487 0.009 0.000 1.317 156 N HN 0.841 nan 8.380 nan 0.000 0.463 157 E N 0.396 120.592 120.200 -0.007 0.000 2.474 157 E HA 0.220 4.571 4.350 0.002 0.000 0.195 157 E C -0.544 176.047 176.600 -0.016 0.000 1.039 157 E CA -0.089 56.301 56.400 -0.017 0.000 0.881 157 E CB 0.535 30.224 29.700 -0.018 0.000 0.970 157 E HN 0.137 nan 8.360 nan 0.000 0.486 158 V N 2.337 122.246 119.914 -0.009 0.000 2.406 158 V HA 0.041 4.162 4.120 0.002 0.000 0.272 158 V C 0.004 176.093 176.094 -0.009 0.000 1.043 158 V CA -0.685 61.609 62.300 -0.009 0.000 0.915 158 V CB 1.069 32.888 31.823 -0.008 0.000 0.988 158 V HN 0.061 nan 8.190 nan 0.000 0.466 159 D N 4.563 124.956 120.400 -0.013 0.000 2.338 159 D HA 0.126 4.768 4.640 0.002 0.000 0.255 159 D C 0.607 176.899 176.300 -0.013 0.000 1.237 159 D CA -0.156 53.838 54.000 -0.011 0.000 0.883 159 D CB 1.497 42.288 40.800 -0.015 0.000 1.087 159 D HN 0.430 nan 8.370 nan 0.000 0.485 160 V N 1.452 121.357 119.914 -0.016 0.000 3.099 160 V HA 0.196 4.317 4.120 0.002 0.000 0.356 160 V C 1.381 177.447 176.094 -0.046 0.000 1.364 160 V CA -0.280 62.001 62.300 -0.032 0.000 1.229 160 V CB -0.021 31.777 31.823 -0.042 0.000 1.227 160 V HN 0.306 nan 8.190 nan 0.000 0.493 161 S N 1.224 116.904 115.700 -0.033 0.000 2.402 161 S HA 0.004 4.475 4.470 0.002 0.000 0.229 161 S C 0.963 175.541 174.600 -0.036 0.000 1.021 161 S CA 1.349 59.524 58.200 -0.042 0.000 0.974 161 S CB -0.132 63.057 63.200 -0.017 0.000 0.800 161 S HN 0.829 nan 8.310 nan 0.000 0.484 162 E N 0.918 121.106 120.200 -0.020 0.000 3.626 162 E HA 0.305 4.656 4.350 0.002 0.000 0.245 162 E C -1.195 175.405 176.600 -0.000 0.000 1.236 162 E CA -0.215 56.182 56.400 -0.005 0.000 1.072 162 E CB 1.215 30.916 29.700 0.003 0.000 1.309 162 E HN 0.251 nan 8.360 nan 0.000 0.400 163 V N -1.538 118.374 119.914 -0.002 0.000 3.141 163 V HA 0.677 4.798 4.120 0.002 0.000 0.312 163 V C 0.323 176.429 176.094 0.021 0.000 1.157 163 V CA -0.965 61.337 62.300 0.004 0.000 1.041 163 V CB 1.670 33.487 31.823 -0.010 0.000 1.071 163 V HN 0.330 nan 8.190 nan 0.000 0.441 164 S N -0.294 115.424 115.700 0.030 0.000 2.589 164 S HA 0.157 4.628 4.470 0.002 0.000 0.265 164 S C 0.967 175.610 174.600 0.071 0.000 1.342 164 S CA 0.937 59.173 58.200 0.060 0.000 1.005 164 S CB 0.164 63.397 63.200 0.055 0.000 0.909 164 S HN 1.196 nan 8.310 nan 0.000 0.555 165 H N 1.280 120.364 119.070 0.023 0.000 2.352 165 H HA -0.080 4.477 4.556 0.002 0.000 0.299 165 H C 2.361 177.699 175.328 0.017 0.000 1.097 165 H CA 2.311 58.373 56.048 0.024 0.000 1.311 165 H CB -0.513 29.268 29.762 0.032 0.000 1.377 165 H HN 0.694 nan 8.280 nan 0.000 0.504 166 S N -0.420 115.352 115.700 0.120 0.000 2.370 166 S HA -0.171 4.300 4.470 0.002 0.000 0.226 166 S C 2.098 176.693 174.600 -0.009 0.000 1.033 166 S CA 1.385 59.620 58.200 0.059 0.000 1.011 166 S CB -0.149 63.089 63.200 0.064 0.000 0.852 166 S HN 0.321 nan 8.310 nan 0.000 0.457 167 K N 1.227 121.621 120.400 -0.009 0.000 2.097 167 K HA 0.142 4.463 4.320 0.002 0.000 0.205 167 K C 2.348 178.918 176.600 -0.050 0.000 1.050 167 K CA 1.145 57.419 56.287 -0.022 0.000 0.938 167 K CB -1.035 31.459 32.500 -0.010 0.000 0.718 167 K HN 0.462 nan 8.250 nan 0.000 0.442 168 A N 0.955 123.721 122.820 -0.090 0.000 1.902 168 A HA -0.121 4.200 4.320 0.002 0.000 0.217 168 A C 2.479 179.989 177.584 -0.124 0.000 1.181 168 A CA 1.617 53.583 52.037 -0.118 0.000 0.623 168 A CB -0.669 18.222 19.000 -0.180 0.000 0.818 168 A HN 0.051 nan 8.150 nan 0.000 0.443 169 V N 0.351 120.161 119.914 -0.174 0.000 2.295 169 V HA -0.298 3.823 4.120 0.002 0.000 0.246 169 V C 2.583 178.640 176.094 -0.062 0.000 1.049 169 V CA 2.387 64.614 62.300 -0.121 0.000 1.024 169 V CB -0.793 30.972 31.823 -0.097 0.000 0.648 169 V HN 0.836 nan 8.190 nan 0.000 0.447 170 E N 0.509 120.681 120.200 -0.046 0.000 2.110 170 E HA -0.233 4.118 4.350 0.002 0.000 0.193 170 E C 2.169 178.754 176.600 -0.025 0.000 0.988 170 E CA 1.437 57.821 56.400 -0.027 0.000 0.804 170 E CB -0.226 29.463 29.700 -0.018 0.000 0.745 170 E HN 0.557 nan 8.360 nan 0.000 0.458 171 A N 1.158 123.962 122.820 -0.028 0.000 1.902 171 A HA -0.119 4.202 4.320 0.002 0.000 0.217 171 A C 2.230 179.807 177.584 -0.011 0.000 1.181 171 A CA 1.156 53.183 52.037 -0.018 0.000 0.623 171 A CB -0.622 18.368 19.000 -0.018 0.000 0.818 171 A HN 0.330 nan 8.150 nan 0.000 0.443 172 L N -0.618 120.596 121.223 -0.016 0.000 2.093 172 L HA -0.164 4.178 4.340 0.002 0.000 0.208 172 L C 2.633 179.487 176.870 -0.026 0.000 1.085 172 L CA 1.775 56.611 54.840 -0.008 0.000 0.755 172 L CB -0.340 41.712 42.059 -0.011 0.000 0.904 172 L HN 0.474 nan 8.230 nan 0.000 0.435 173 K N 0.700 121.080 120.400 -0.034 0.000 2.057 173 K HA -0.172 4.149 4.320 0.002 0.000 0.206 173 K C 1.552 178.139 176.600 -0.022 0.000 1.050 173 K CA 1.439 57.706 56.287 -0.034 0.000 0.935 173 K CB 0.090 32.572 32.500 -0.031 0.000 0.715 173 K HN 0.366 nan 8.250 nan 0.000 0.439 174 E N -0.252 119.938 120.200 -0.016 0.000 2.489 174 E HA 0.013 4.364 4.350 0.002 0.000 0.193 174 E C 1.337 177.932 176.600 -0.007 0.000 1.057 174 E CA 0.204 56.597 56.400 -0.011 0.000 0.866 174 E CB 0.363 30.057 29.700 -0.010 0.000 0.916 174 E HN 0.354 nan 8.360 nan 0.000 0.500 175 A N 1.409 124.226 122.820 -0.005 0.000 2.168 175 A HA 0.194 4.515 4.320 0.002 0.000 0.215 175 A C 1.370 178.955 177.584 0.002 0.000 1.152 175 A CA 0.973 53.011 52.037 0.002 0.000 0.716 175 A CB -0.523 18.484 19.000 0.013 0.000 0.794 175 A HN 0.335 nan 8.150 nan 0.000 0.465 176 G N -1.424 107.374 108.800 -0.004 0.000 2.584 176 G HA2 -0.207 3.754 3.960 0.002 0.000 0.229 176 G HA3 -0.207 3.754 3.960 0.002 0.000 0.229 176 G C 0.824 175.723 174.900 -0.002 0.000 1.320 176 G CA 0.162 45.260 45.100 -0.004 0.000 0.891 176 G HN 0.576 nan 8.290 nan 0.000 0.573 177 S N -0.288 115.412 115.700 -0.000 0.000 2.446 177 S HA 0.207 4.678 4.470 0.002 0.000 0.225 177 S C 1.132 175.737 174.600 0.009 0.000 1.016 177 S CA 0.992 59.193 58.200 0.002 0.000 0.943 177 S CB -0.004 63.197 63.200 0.001 0.000 0.786 177 S HN 0.482 nan 8.310 nan 0.000 0.508 178 I N 2.781 123.357 120.570 0.011 0.000 2.330 178 I HA 0.341 4.512 4.170 0.002 0.000 0.286 178 I C -0.729 175.401 176.117 0.023 0.000 1.025 178 I CA -0.389 60.922 61.300 0.017 0.000 1.197 178 I CB 0.779 38.787 38.000 0.013 0.000 1.358 178 I HN -0.162 nan 8.210 nan 0.000 0.467 179 V N 7.172 127.106 119.914 0.034 0.000 2.326 179 V HA 0.385 4.506 4.120 0.002 0.000 0.281 179 V C 0.486 176.612 176.094 0.054 0.000 1.015 179 V CA -0.828 61.499 62.300 0.046 0.000 0.823 179 V CB 1.698 33.559 31.823 0.063 0.000 1.009 179 V HN 0.658 nan 8.190 nan 0.000 0.436 180 R N 5.480 126.008 120.500 0.046 0.000 2.210 180 R HA 0.559 4.900 4.340 0.002 0.000 0.338 180 R C -1.190 175.149 176.300 0.064 0.000 1.062 180 R CA -0.422 55.709 56.100 0.051 0.000 0.902 180 R CB 0.490 30.814 30.300 0.040 0.000 1.050 180 R HN 0.680 nan 8.270 nan 0.000 0.461 181 L N 5.207 126.470 121.223 0.066 0.000 2.295 181 L HA 0.345 4.686 4.340 0.002 0.000 0.285 181 L C -0.801 176.134 176.870 0.108 0.000 1.035 181 L CA -1.045 53.831 54.840 0.060 0.000 0.806 181 L CB 1.198 43.259 42.059 0.002 0.000 1.214 181 L HN 0.563 nan 8.230 nan 0.000 0.426 182 Y N 4.474 124.765 120.300 -0.014 0.000 2.342 182 Y HA 0.562 5.114 4.550 0.002 0.000 0.338 182 Y C -0.350 175.550 175.900 0.000 0.000 0.965 182 Y CA -0.892 57.211 58.100 0.005 0.000 1.159 182 Y CB 1.235 39.699 38.460 0.008 0.000 1.157 182 Y HN 0.305 nan 8.280 nan 0.000 0.486 183 V N 4.639 124.319 119.914 -0.390 0.000 3.046 183 V HA 0.726 4.847 4.120 0.002 0.000 0.316 183 V C -1.131 174.711 176.094 -0.419 0.000 1.104 183 V CA -1.223 60.880 62.300 -0.330 0.000 1.006 183 V CB 2.049 33.733 31.823 -0.232 0.000 1.058 183 V HN 0.810 nan 8.190 nan 0.000 0.440 184 R N 1.937 122.210 120.500 -0.377 0.000 2.621 184 R HA 0.774 5.115 4.340 0.002 0.000 0.292 184 R C -0.815 175.284 176.300 -0.335 0.000 0.969 184 R CA -0.733 55.040 56.100 -0.546 0.000 0.887 184 R CB 2.072 31.976 30.300 -0.659 0.000 1.180 184 R HN 1.116 nan 8.270 nan 0.000 0.450 185 R N 2.218 122.564 120.500 -0.257 0.000 2.774 185 R HA 0.488 4.829 4.340 0.002 0.000 0.272 185 R C -1.072 175.308 176.300 0.134 0.000 1.000 185 R CA -1.115 54.965 56.100 -0.034 0.000 0.906 185 R CB 1.524 31.793 30.300 -0.052 0.000 1.227 185 R HN 0.478 nan 8.270 nan 0.000 0.468 186 R N 1.424 122.022 120.500 0.164 0.000 2.537 186 R HA 0.177 4.518 4.340 0.002 0.000 0.280 186 R C -0.092 176.187 176.300 -0.034 0.000 1.058 186 R CA -0.266 55.870 56.100 0.059 0.000 1.057 186 R CB 0.582 30.887 30.300 0.008 0.000 0.973 186 R HN 0.347 nan 8.270 nan 0.000 0.438 187 R N 3.106 123.543 120.500 -0.104 0.000 2.390 187 R HA 0.180 4.521 4.340 0.002 0.000 0.291 187 R C -1.966 174.287 176.300 -0.078 0.000 1.070 187 R CA -1.618 54.436 56.100 -0.078 0.000 1.014 187 R CB 0.381 30.634 30.300 -0.079 0.000 1.007 187 R HN 0.413 nan 8.270 nan 0.000 0.466 188 P HA 0.108 nan 4.420 nan 0.000 0.274 188 P C -0.330 176.943 177.300 -0.045 0.000 1.231 188 P CA -0.396 62.678 63.100 -0.044 0.000 0.790 188 P CB 0.529 32.211 31.700 -0.029 0.000 0.951 189 I N 2.460 123.004 120.570 -0.043 0.000 2.556 189 I HA 0.107 4.278 4.170 0.002 0.000 0.284 189 I C 0.742 176.842 176.117 -0.028 0.000 1.114 189 I CA 0.276 61.553 61.300 -0.038 0.000 1.418 189 I CB -0.699 37.280 38.000 -0.036 0.000 1.394 189 I HN 0.261 nan 8.210 nan 0.000 0.552 190 L N 0.000 121.208 121.223 -0.025 0.000 2.949 190 L HA 0.000 4.341 4.340 0.002 0.000 0.249 190 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 190 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 190 L HN 0.000 nan 8.230 nan 0.000 0.502