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 3f7i_1_A DATA FIRST_RESID 78 DATA SEQUENCE GPAFPGMGSE ELRLASFYDW PLTAEVPPEL LAAAGFFHTG HQDKVRCFFC DATA SEQUENCE YGGLQSWKRG DDPWTEHAKW FPGCQFLLRS KGQEYINNIH 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 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 78 G C 0.000 174.558 174.900 -0.571 0.000 0.946 78 G CA 0.000 45.040 45.100 -0.100 0.000 0.502 79 P HA 0.391 nan 4.420 nan 0.000 0.271 79 P C 0.956 177.984 177.300 -0.453 0.000 1.218 79 P CA 0.420 62.901 63.100 -1.032 0.000 0.780 79 P CB 1.440 32.977 31.700 -0.273 0.000 0.901 80 A N 2.946 125.538 122.820 -0.380 0.000 1.933 80 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 80 A C 0.828 178.399 177.584 -0.021 0.000 1.175 80 A CA 1.263 53.191 52.037 -0.182 0.000 0.628 80 A CB -0.725 18.203 19.000 -0.119 0.000 0.814 80 A HN 0.530 nan 8.150 nan 0.000 0.444 81 F N -0.321 119.619 119.950 -0.017 0.000 2.686 81 F HA 0.483 5.010 4.527 -0.000 0.000 0.365 81 F C -2.639 173.249 175.800 0.146 0.000 1.196 81 F CA -3.437 54.615 58.000 0.087 0.000 1.198 81 F CB 1.243 40.419 39.000 0.295 0.000 1.454 81 F HN -0.042 nan 8.300 nan 0.000 0.539 82 P HA -0.087 nan 4.420 nan 0.000 0.217 82 P C 1.775 179.045 177.300 -0.051 0.000 1.148 82 P CA 1.743 64.919 63.100 0.127 0.000 0.828 82 P CB 0.181 31.934 31.700 0.088 0.000 0.783 83 G N -1.281 107.481 108.800 -0.064 0.000 2.498 83 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.219 83 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.219 83 G C 1.162 175.701 174.900 -0.602 0.000 1.119 83 G CA 0.550 45.503 45.100 -0.244 0.000 0.766 83 G HN 0.184 nan 8.290 nan 0.000 0.552 84 M N 1.322 120.348 119.600 -0.958 0.000 2.560 84 M HA 0.240 4.720 4.480 -0.000 0.000 0.297 84 M C 2.145 177.944 176.300 -0.835 0.000 1.201 84 M CA -0.290 54.508 55.300 -0.838 0.000 0.973 84 M CB 0.469 32.437 32.600 -1.053 0.000 1.401 84 M HN 0.184 nan 8.290 nan 0.000 0.497 85 G N 0.140 108.439 108.800 -0.835 0.000 2.509 85 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.218 85 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.218 85 G C 0.794 175.224 174.900 -0.784 0.000 1.124 85 G CA 0.287 44.654 45.100 -1.221 0.000 0.776 85 G HN 0.477 nan 8.290 nan 0.000 0.547 86 S N -0.006 115.404 115.700 -0.484 0.000 2.474 86 S HA 0.173 4.643 4.470 -0.000 0.000 0.276 86 S C 1.211 175.664 174.600 -0.245 0.000 1.227 86 S CA -0.212 57.819 58.200 -0.283 0.000 1.050 86 S CB 1.361 64.445 63.200 -0.192 0.000 0.939 86 S HN 0.456 nan 8.310 nan 0.000 0.490 87 E N 3.002 123.108 120.200 -0.156 0.000 2.118 87 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 87 E C 1.551 178.124 176.600 -0.045 0.000 0.992 87 E CA 1.588 57.942 56.400 -0.076 0.000 0.804 87 E CB -0.055 29.642 29.700 -0.006 0.000 0.741 87 E HN 0.856 nan 8.360 nan 0.000 0.458 88 E N 0.457 120.628 120.200 -0.048 0.000 2.072 88 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 88 E C 2.075 178.659 176.600 -0.026 0.000 0.985 88 E CA 1.062 57.447 56.400 -0.026 0.000 0.801 88 E CB -0.204 29.480 29.700 -0.027 0.000 0.750 88 E HN 0.310 nan 8.360 nan 0.000 0.452 89 L N 0.073 121.254 121.223 -0.070 0.000 2.046 89 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 89 L C 2.678 179.516 176.870 -0.054 0.000 1.077 89 L CA 1.466 56.255 54.840 -0.084 0.000 0.747 89 L CB -0.500 41.464 42.059 -0.159 0.000 0.896 89 L HN 0.148 nan 8.230 nan 0.000 0.432 90 R N -0.275 120.198 120.500 -0.045 0.000 2.081 90 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 90 R C 2.213 178.647 176.300 0.223 0.000 1.131 90 R CA 1.170 57.316 56.100 0.077 0.000 0.960 90 R CB -0.528 29.829 30.300 0.095 0.000 0.856 90 R HN 0.181 nan 8.270 nan 0.000 0.436 91 L N 0.986 122.309 121.223 0.168 0.000 2.046 91 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 91 L C 2.260 179.274 176.870 0.241 0.000 1.077 91 L CA 1.867 56.832 54.840 0.209 0.000 0.747 91 L CB -0.736 41.363 42.059 0.067 0.000 0.896 91 L HN 0.132 nan 8.230 nan 0.000 0.432 92 A N -0.985 121.922 122.820 0.145 0.000 1.978 92 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 92 A C 2.464 180.178 177.584 0.217 0.000 1.170 92 A CA 1.907 54.034 52.037 0.150 0.000 0.636 92 A CB -1.092 17.952 19.000 0.075 0.000 0.810 92 A HN 0.674 nan 8.150 nan 0.000 0.448 93 S N -1.196 114.579 115.700 0.125 0.000 2.469 93 S HA -0.063 4.407 4.470 -0.000 0.000 0.238 93 S C 1.089 175.638 174.600 -0.085 0.000 0.998 93 S CA 0.912 59.120 58.200 0.013 0.000 0.957 93 S CB -0.704 62.425 63.200 -0.119 0.000 0.764 93 S HN 0.380 nan 8.310 nan 0.000 0.514 94 F N 2.136 122.148 119.950 0.103 0.000 2.693 94 F HA 0.254 4.781 4.527 -0.000 0.000 0.303 94 F C 1.570 177.430 175.800 0.100 0.000 1.143 94 F CA -1.019 57.007 58.000 0.043 0.000 1.389 94 F CB -0.821 38.073 39.000 -0.176 0.000 1.060 94 F HN 0.365 nan 8.300 nan 0.000 0.535 95 Y N -1.114 119.328 120.300 0.238 0.000 2.256 95 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 95 Y C 1.192 177.211 175.900 0.198 0.000 1.155 95 Y CA 1.332 59.540 58.100 0.180 0.000 1.203 95 Y CB -0.599 37.928 38.460 0.113 0.000 0.980 95 Y HN -0.002 nan 8.280 nan 0.000 0.530 96 D N -0.137 120.122 120.400 -0.235 0.000 2.670 96 D HA 0.003 4.643 4.640 -0.000 0.000 0.255 96 D C -0.708 175.656 176.300 0.106 0.000 1.286 96 D CA -0.527 53.440 54.000 -0.055 0.000 0.830 96 D CB -0.508 40.163 40.800 -0.215 0.000 1.065 96 D HN 0.480 nan 8.370 nan 0.000 0.486 97 W N 2.177 123.440 121.300 -0.063 0.000 2.308 97 W HA 0.122 4.782 4.660 -0.000 0.000 0.324 97 W C -1.642 174.821 176.519 -0.094 0.000 1.387 97 W CA -1.324 55.919 57.345 -0.170 0.000 1.250 97 W CB 1.117 30.541 29.460 -0.059 0.000 1.257 97 W HN 0.109 nan 8.180 nan 0.000 0.554 98 P HA 0.003 nan 4.420 nan 0.000 0.245 98 P C 0.358 177.326 177.300 -0.553 0.000 1.206 98 P CA 0.853 63.661 63.100 -0.488 0.000 0.781 98 P CB 0.375 31.822 31.700 -0.422 0.000 0.994 99 L N -0.409 120.235 121.223 -0.966 0.000 3.096 99 L HA 0.244 4.584 4.340 -0.000 0.000 0.272 99 L C 1.384 178.251 176.870 -0.006 0.000 1.311 99 L CA -0.148 54.409 54.840 -0.472 0.000 0.943 99 L CB 0.057 41.823 42.059 -0.488 0.000 1.348 99 L HN -0.241 nan 8.230 nan 0.000 0.562 100 T N 0.467 115.068 114.554 0.079 0.000 2.635 100 T HA -0.268 4.082 4.350 -0.000 0.000 0.267 100 T C 2.043 176.800 174.700 0.094 0.000 1.040 100 T CA 2.121 64.334 62.100 0.188 0.000 1.156 100 T CB 0.116 69.054 68.868 0.115 0.000 0.863 100 T HN 0.567 nan 8.240 nan 0.000 0.430 101 A N 1.143 123.992 122.820 0.048 0.000 1.929 101 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 101 A C 2.215 179.822 177.584 0.038 0.000 1.176 101 A CA 1.571 53.627 52.037 0.032 0.000 0.628 101 A CB -0.443 18.569 19.000 0.019 0.000 0.816 101 A HN 0.468 nan 8.150 nan 0.000 0.444 102 E N -0.938 119.289 120.200 0.045 0.000 2.072 102 E HA 0.055 4.405 4.350 -0.000 0.000 0.190 102 E C -0.135 176.516 176.600 0.085 0.000 0.982 102 E CA 1.120 57.554 56.400 0.058 0.000 0.803 102 E CB 0.089 29.815 29.700 0.044 0.000 0.755 102 E HN 0.242 nan 8.360 nan 0.000 0.453 103 V N 2.115 122.097 119.914 0.113 0.000 2.516 103 V HA 0.243 4.363 4.120 -0.000 0.000 0.271 103 V C -2.632 173.432 176.094 -0.050 0.000 0.992 103 V CA -1.856 60.469 62.300 0.042 0.000 0.857 103 V CB 1.388 33.223 31.823 0.020 0.000 1.047 103 V HN -0.030 nan 8.190 nan 0.000 0.455 104 P HA 0.138 nan 4.420 nan 0.000 0.263 104 P C -2.008 174.980 177.300 -0.521 0.000 1.195 104 P CA -0.895 62.078 63.100 -0.212 0.000 0.762 104 P CB 0.455 32.072 31.700 -0.140 0.000 0.799 105 P HA -0.229 nan 4.420 nan 0.000 0.217 105 P C 1.180 178.012 177.300 -0.779 0.000 1.151 105 P CA 1.584 63.966 63.100 -1.198 0.000 0.849 105 P CB 0.031 31.274 31.700 -0.762 0.000 0.787 106 E N -0.834 119.121 120.200 -0.408 0.000 2.085 106 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 106 E C 1.985 178.444 176.600 -0.234 0.000 0.994 106 E CA 1.016 57.270 56.400 -0.242 0.000 0.801 106 E CB -0.934 28.685 29.700 -0.134 0.000 0.743 106 E HN 0.238 nan 8.360 nan 0.000 0.453 107 L N -0.189 120.877 121.223 -0.262 0.000 2.072 107 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 107 L C 2.258 178.955 176.870 -0.288 0.000 1.079 107 L CA 0.665 55.380 54.840 -0.208 0.000 0.752 107 L CB -0.380 41.593 42.059 -0.142 0.000 0.906 107 L HN 0.151 nan 8.230 nan 0.000 0.436 108 L N -0.085 120.861 121.223 -0.462 0.000 2.017 108 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 108 L C 2.912 179.681 176.870 -0.168 0.000 1.073 108 L CA 1.393 55.986 54.840 -0.411 0.000 0.745 108 L CB -0.734 40.747 42.059 -0.963 0.000 0.894 108 L HN 0.224 nan 8.230 nan 0.000 0.432 109 A N -0.120 122.543 122.820 -0.263 0.000 1.902 109 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 109 A C 2.511 180.070 177.584 -0.042 0.000 1.181 109 A CA 1.768 53.786 52.037 -0.032 0.000 0.623 109 A CB -0.844 18.142 19.000 -0.023 0.000 0.818 109 A HN 0.409 nan 8.150 nan 0.000 0.443 110 A N -0.383 122.382 122.820 -0.091 0.000 1.978 110 A HA 0.193 4.513 4.320 -0.000 0.000 0.220 110 A C 2.172 179.663 177.584 -0.155 0.000 1.170 110 A CA 1.817 53.842 52.037 -0.021 0.000 0.636 110 A CB -0.714 18.291 19.000 0.008 0.000 0.810 110 A HN 1.150 nan 8.150 nan 0.000 0.448 111 A N -1.925 120.567 122.820 -0.547 0.000 2.302 111 A HA 0.441 4.761 4.320 -0.000 0.000 0.219 111 A C 1.629 178.883 177.584 -0.550 0.000 1.243 111 A CA 1.059 52.317 52.037 -1.298 0.000 0.856 111 A CB -0.949 17.400 19.000 -1.084 0.000 0.893 111 A HN 1.841 nan 8.150 nan 0.000 0.491 112 G N -1.897 106.817 108.800 -0.144 0.000 2.176 112 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.232 112 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.232 112 G C -0.102 174.702 174.900 -0.160 0.000 0.986 112 G CA 0.058 45.083 45.100 -0.125 0.000 0.643 112 G HN 0.325 nan 8.290 nan 0.000 0.522 113 F N 1.075 121.071 119.950 0.076 0.000 2.385 113 F HA 0.732 5.259 4.527 -0.000 0.000 0.336 113 F C 0.630 176.523 175.800 0.155 0.000 1.100 113 F CA -1.397 56.611 58.000 0.013 0.000 1.116 113 F CB 0.878 39.858 39.000 -0.033 0.000 1.166 113 F HN 0.189 nan 8.300 nan 0.000 0.511 114 F N -0.720 119.363 119.950 0.222 0.000 2.538 114 F HA 0.485 5.012 4.527 -0.000 0.000 0.325 114 F C -0.400 175.217 175.800 -0.306 0.000 1.066 114 F CA -1.295 56.649 58.000 -0.092 0.000 0.946 114 F CB 0.756 39.692 39.000 -0.107 0.000 1.199 114 F HN 0.521 nan 8.300 nan 0.000 0.473 115 H N 1.319 119.863 119.070 -0.877 0.000 2.767 115 H HA 0.121 4.677 4.556 -0.000 0.000 0.316 115 H C 0.943 176.203 175.328 -0.113 0.000 1.059 115 H CA 0.307 55.975 56.048 -0.633 0.000 1.461 115 H CB 1.671 30.892 29.762 -0.901 0.000 1.475 115 H HN 0.998 nan 8.280 nan 0.000 0.531 116 T N 1.113 115.578 114.554 -0.150 0.000 3.035 116 T HA 0.041 4.391 4.350 -0.000 0.000 0.268 116 T C 1.540 175.955 174.700 -0.474 0.000 1.109 116 T CA 0.771 62.775 62.100 -0.161 0.000 1.119 116 T CB 0.056 68.861 68.868 -0.104 0.000 0.900 116 T HN 0.883 nan 8.240 nan 0.000 0.503 117 G N 0.465 108.673 108.800 -0.987 0.000 2.194 117 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.236 117 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.236 117 G C -0.056 174.628 174.900 -0.360 0.000 0.987 117 G CA 0.076 44.684 45.100 -0.820 0.000 0.635 117 G HN 0.776 nan 8.290 nan 0.000 0.520 118 H N 0.578 119.509 119.070 -0.232 0.000 2.511 118 H HA 0.505 5.061 4.556 -0.000 0.000 0.328 118 H C 0.924 176.291 175.328 0.064 0.000 1.044 118 H CA -0.786 55.232 56.048 -0.049 0.000 1.212 118 H CB 1.140 30.883 29.762 -0.031 0.000 1.428 118 H HN 0.320 nan 8.280 nan 0.000 0.483 119 Q N 0.982 120.892 119.800 0.183 0.000 1.795 119 Q HA -0.297 4.043 4.340 -0.000 0.000 0.404 119 Q C 0.470 176.573 176.000 0.173 0.000 0.847 119 Q CA 1.925 57.796 55.803 0.114 0.000 0.799 119 Q CB -0.618 28.162 28.738 0.069 0.000 3.822 119 Q HN 0.928 nan 8.270 nan 0.000 0.742 120 D N 0.045 120.509 120.400 0.106 0.000 2.525 120 D HA 0.170 4.810 4.640 -0.000 0.000 0.229 120 D C -0.785 175.810 176.300 0.493 0.000 1.202 120 D CA -0.110 53.950 54.000 0.100 0.000 0.828 120 D CB -0.087 40.653 40.800 -0.101 0.000 1.008 120 D HN 0.265 nan 8.370 nan 0.000 0.493 121 K N 0.646 121.288 120.400 0.405 0.000 2.383 121 K HA 0.321 4.641 4.320 -0.000 0.000 0.286 121 K C 0.233 177.033 176.600 0.334 0.000 1.051 121 K CA -0.383 56.091 56.287 0.310 0.000 0.974 121 K CB 1.566 34.167 32.500 0.169 0.000 0.968 121 K HN 0.144 nan 8.250 nan 0.000 0.475 122 V N 0.406 120.466 119.914 0.243 0.000 3.113 122 V HA 0.688 4.808 4.120 -0.000 0.000 0.316 122 V C -0.654 175.350 176.094 -0.149 0.000 1.125 122 V CA -1.133 61.179 62.300 0.020 0.000 1.026 122 V CB 2.033 33.863 31.823 0.011 0.000 1.080 122 V HN 0.828 nan 8.190 nan 0.000 0.444 123 R N 0.742 120.979 120.500 -0.437 0.000 2.626 123 R HA 0.592 4.932 4.340 -0.000 0.000 0.274 123 R C -1.329 174.743 176.300 -0.379 0.000 1.031 123 R CA -0.410 55.405 56.100 -0.476 0.000 0.898 123 R CB 1.841 31.672 30.300 -0.782 0.000 1.222 123 R HN 1.156 nan 8.270 nan 0.000 0.455 124 C N 5.658 124.900 119.300 -0.097 0.000 2.514 124 C HA 0.256 4.716 4.460 -0.000 0.000 0.392 124 C C 1.930 176.977 174.990 0.096 0.000 1.294 124 C CA -0.585 58.345 59.018 -0.148 0.000 1.957 124 C CB -0.893 26.664 27.740 -0.305 0.000 2.541 124 C HN 0.891 nan 8.230 nan 0.000 0.569 125 F N 4.284 124.330 119.950 0.160 0.000 2.269 125 F HA 0.049 4.576 4.527 -0.000 0.000 0.301 125 F C 1.331 177.275 175.800 0.240 0.000 1.082 125 F CA 1.107 59.278 58.000 0.285 0.000 1.360 125 F CB -0.815 38.190 39.000 0.009 0.000 1.041 125 F HN 0.581 nan 8.300 nan 0.000 0.512 126 F N 1.401 120.760 119.950 -0.984 0.000 2.222 126 F HA 0.003 4.530 4.527 -0.000 0.000 0.285 126 F C 2.569 178.252 175.800 -0.195 0.000 1.068 126 F CA 1.268 58.806 58.000 -0.770 0.000 1.265 126 F CB -0.687 37.760 39.000 -0.923 0.000 1.087 126 F HN 0.203 nan 8.300 nan 0.000 0.511 127 C N -2.092 117.311 119.300 0.171 0.000 2.673 127 C HA 0.188 4.648 4.460 -0.000 0.000 0.264 127 C C 1.204 176.253 174.990 0.097 0.000 1.304 127 C CA -0.202 58.906 59.018 0.151 0.000 1.727 127 C CB -1.774 26.064 27.740 0.163 0.000 1.932 127 C HN 0.648 nan 8.230 nan 0.000 0.563 128 Y N 1.333 121.583 120.300 -0.084 0.000 4.668 128 Y HA -0.141 4.409 4.550 -0.000 0.000 0.234 128 Y C 0.951 176.738 175.900 -0.189 0.000 1.056 128 Y CA 0.521 58.589 58.100 -0.054 0.000 2.025 128 Y CB -1.473 36.983 38.460 -0.007 0.000 1.613 128 Y HN 0.624 nan 8.280 nan 0.000 0.653 129 G N 0.898 109.427 108.800 -0.452 0.000 2.364 129 G HA2 0.484 4.444 3.960 -0.000 0.000 0.267 129 G HA3 0.484 4.444 3.960 -0.000 0.000 0.267 129 G C 0.573 175.214 174.900 -0.432 0.000 1.233 129 G CA 0.168 44.669 45.100 -0.999 0.000 0.885 129 G HN 0.764 nan 8.290 nan 0.000 0.490 130 G N 0.633 109.362 108.800 -0.119 0.000 2.371 130 G HA2 0.595 4.555 3.960 -0.000 0.000 0.326 130 G HA3 0.595 4.555 3.960 -0.000 0.000 0.326 130 G C -0.638 174.320 174.900 0.097 0.000 1.127 130 G CA -0.624 44.462 45.100 -0.023 0.000 0.885 130 G HN 0.616 nan 8.290 nan 0.000 0.477 131 L N 1.000 122.234 121.223 0.019 0.000 2.401 131 L HA 0.602 4.942 4.340 -0.000 0.000 0.266 131 L C -0.012 176.826 176.870 -0.053 0.000 0.991 131 L CA -0.806 53.939 54.840 -0.158 0.000 0.818 131 L CB 2.458 44.319 42.059 -0.330 0.000 1.321 131 L HN 0.853 nan 8.230 nan 0.000 0.413 132 Q N -0.139 119.520 119.800 -0.235 0.000 2.943 132 Q HA 0.551 4.891 4.340 -0.000 0.000 0.328 132 Q C -0.590 175.264 176.000 -0.244 0.000 0.934 132 Q CA -0.877 54.893 55.803 -0.054 0.000 0.782 132 Q CB 1.820 30.570 28.738 0.020 0.000 1.470 132 Q HN 0.416 nan 8.270 nan 0.000 0.503 133 S N -0.768 114.908 115.700 -0.039 0.000 3.711 133 S HA -0.159 4.311 4.470 -0.000 0.000 0.374 133 S C -1.024 173.527 174.600 -0.082 0.000 0.969 133 S CA 0.766 58.931 58.200 -0.059 0.000 1.198 133 S CB -1.680 61.453 63.200 -0.112 0.000 0.903 133 S HN 0.447 nan 8.310 nan 0.000 0.493 134 W N 2.027 123.324 121.300 -0.005 0.000 2.210 134 W HA 0.443 5.103 4.660 -0.000 0.000 0.330 134 W C 0.757 177.285 176.519 0.015 0.000 1.334 134 W CA -0.241 57.121 57.345 0.029 0.000 1.227 134 W CB 0.445 29.965 29.460 0.101 0.000 1.178 134 W HN -0.025 nan 8.180 nan 0.000 0.560 135 K N 2.931 123.473 120.400 0.236 0.000 2.156 135 K HA 0.329 4.649 4.320 -0.000 0.000 0.250 135 K C 0.050 176.755 176.600 0.175 0.000 0.955 135 K CA -1.274 55.103 56.287 0.150 0.000 0.855 135 K CB 1.121 33.675 32.500 0.089 0.000 1.101 135 K HN 0.576 nan 8.250 nan 0.000 0.434 136 R N -0.402 120.167 120.500 0.114 0.000 2.538 136 R HA 0.200 4.540 4.340 -0.000 0.000 0.282 136 R C 0.665 177.028 176.300 0.106 0.000 1.009 136 R CA 0.911 57.071 56.100 0.100 0.000 1.063 136 R CB -0.355 29.981 30.300 0.061 0.000 0.945 136 R HN 0.768 nan 8.270 nan 0.000 0.414 137 G N 1.499 110.366 108.800 0.113 0.000 2.179 137 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 137 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 137 G C -0.384 174.605 174.900 0.148 0.000 0.977 137 G CA 0.281 45.446 45.100 0.109 0.000 0.641 137 G HN 0.759 nan 8.290 nan 0.000 0.533 138 D N 0.929 121.455 120.400 0.210 0.000 2.525 138 D HA 0.379 5.019 4.640 -0.000 0.000 0.235 138 D C 0.249 176.730 176.300 0.302 0.000 1.137 138 D CA 0.506 54.678 54.000 0.287 0.000 0.868 138 D CB 0.864 41.949 40.800 0.475 0.000 1.180 138 D HN 0.367 nan 8.370 nan 0.000 0.465 139 D N 2.349 122.926 120.400 0.295 0.000 2.373 139 D HA 0.237 4.877 4.640 -0.000 0.000 0.227 139 D C -1.842 174.703 176.300 0.408 0.000 1.091 139 D CA -1.921 52.256 54.000 0.295 0.000 0.840 139 D CB 1.506 42.468 40.800 0.270 0.000 1.060 139 D HN -0.039 nan 8.370 nan 0.000 0.502 140 P HA -0.135 nan 4.420 nan 0.000 0.215 140 P C 0.932 178.598 177.300 0.609 0.000 1.157 140 P CA 1.211 64.586 63.100 0.458 0.000 0.874 140 P CB 0.057 31.838 31.700 0.136 0.000 0.790 141 W N -0.507 121.073 121.300 0.467 0.000 2.358 141 W HA -0.164 4.496 4.660 -0.000 0.000 0.303 141 W C 2.481 179.315 176.519 0.526 0.000 1.208 141 W CA 1.294 58.909 57.345 0.451 0.000 1.274 141 W CB -1.193 28.402 29.460 0.224 0.000 1.138 141 W HN -0.085 nan 8.180 nan 0.000 0.515 142 T N 0.147 115.110 114.554 0.680 0.000 2.684 142 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 142 T C 1.456 176.361 174.700 0.342 0.000 1.036 142 T CA 1.539 63.892 62.100 0.421 0.000 1.148 142 T CB -0.323 68.701 68.868 0.260 0.000 0.863 142 T HN 0.065 nan 8.240 nan 0.000 0.436 143 E N 0.472 120.912 120.200 0.401 0.000 2.110 143 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 143 E C 1.957 178.878 176.600 0.534 0.000 0.988 143 E CA 1.063 57.678 56.400 0.358 0.000 0.804 143 E CB -0.473 29.381 29.700 0.257 0.000 0.745 143 E HN 0.689 nan 8.360 nan 0.000 0.458 144 H N 0.207 119.671 119.070 0.658 0.000 2.319 144 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 144 H C 1.982 177.650 175.328 0.566 0.000 1.092 144 H CA 1.472 57.993 56.048 0.788 0.000 1.302 144 H CB 0.235 30.480 29.762 0.805 0.000 1.373 144 H HN 0.197 nan 8.280 nan 0.000 0.497 145 A N 0.607 123.797 122.820 0.617 0.000 1.929 145 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 145 A C 2.211 180.001 177.584 0.343 0.000 1.176 145 A CA 1.298 53.584 52.037 0.416 0.000 0.628 145 A CB -0.377 18.824 19.000 0.335 0.000 0.816 145 A HN 0.401 nan 8.150 nan 0.000 0.444 146 K N -1.310 119.140 120.400 0.084 0.000 2.009 146 K HA -0.204 4.115 4.320 -0.000 0.000 0.210 146 K C 1.708 178.090 176.600 -0.362 0.000 1.049 146 K CA 2.002 58.078 56.287 -0.352 0.000 0.929 146 K CB -0.259 31.850 32.500 -0.651 0.000 0.714 146 K HN 0.689 nan 8.250 nan 0.000 0.440 147 W N -1.085 120.137 121.300 -0.131 0.000 2.762 147 W HA 0.150 4.810 4.660 -0.000 0.000 0.265 147 W C 0.166 176.347 176.519 -0.564 0.000 1.263 147 W CA -0.558 56.485 57.345 -0.502 0.000 1.411 147 W CB 0.491 29.360 29.460 -0.986 0.000 1.065 147 W HN -0.091 nan 8.180 nan 0.000 0.609 148 F N 0.744 120.983 119.950 0.483 0.000 2.577 148 F HA 0.328 4.855 4.527 -0.000 0.000 0.342 148 F C -1.762 174.224 175.800 0.311 0.000 1.479 148 F CA -2.907 55.332 58.000 0.398 0.000 1.110 148 F CB -0.114 39.170 39.000 0.473 0.000 1.306 148 F HN -0.262 nan 8.300 nan 0.000 0.554 149 P HA -0.065 nan 4.420 nan 0.000 0.225 149 P C 1.522 178.877 177.300 0.091 0.000 1.148 149 P CA 1.079 64.248 63.100 0.115 0.000 0.779 149 P CB 0.327 31.898 31.700 -0.215 0.000 0.780 150 G N -0.688 108.202 108.800 0.151 0.000 2.985 150 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.209 150 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.209 150 G C 0.350 175.334 174.900 0.140 0.000 1.165 150 G CA -0.184 44.987 45.100 0.119 0.000 0.776 150 G HN 0.374 nan 8.290 nan 0.000 0.541 151 C N 1.461 120.876 119.300 0.192 0.000 2.633 151 C HA 0.200 4.660 4.460 -0.000 0.000 0.415 151 C C 1.932 176.909 174.990 -0.023 0.000 1.393 151 C CA -0.329 58.789 59.018 0.165 0.000 1.700 151 C CB 0.357 28.245 27.740 0.247 0.000 2.541 151 C HN 0.515 nan 8.230 nan 0.000 0.603 152 Q N 3.737 123.452 119.800 -0.141 0.000 2.245 152 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 152 Q C 1.634 177.303 176.000 -0.552 0.000 0.955 152 Q CA 1.223 56.830 55.803 -0.326 0.000 0.870 152 Q CB -0.337 28.261 28.738 -0.233 0.000 0.945 152 Q HN 0.987 nan 8.270 nan 0.000 0.461 153 F N 1.700 121.044 119.950 -1.010 0.000 2.102 153 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 153 F C 2.025 177.677 175.800 -0.245 0.000 1.105 153 F CA 1.070 58.706 58.000 -0.607 0.000 1.239 153 F CB -0.390 38.312 39.000 -0.497 0.000 0.991 153 F HN 0.105 nan 8.300 nan 0.000 0.474 154 L N 0.207 121.261 121.223 -0.282 0.000 2.012 154 L HA -0.181 4.158 4.340 -0.000 0.000 0.210 154 L C 2.228 178.872 176.870 -0.376 0.000 1.073 154 L CA 1.925 56.576 54.840 -0.315 0.000 0.748 154 L CB -1.241 40.687 42.059 -0.218 0.000 0.891 154 L HN 0.340 nan 8.230 nan 0.000 0.431 155 L N -0.218 120.846 121.223 -0.264 0.000 1.994 155 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 155 L C 2.746 179.454 176.870 -0.270 0.000 1.071 155 L CA 2.116 56.826 54.840 -0.216 0.000 0.745 155 L CB -0.815 41.159 42.059 -0.142 0.000 0.892 155 L HN 0.339 nan 8.230 nan 0.000 0.431 156 R N -0.795 119.524 120.500 -0.301 0.000 2.096 156 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 156 R C 2.257 178.355 176.300 -0.338 0.000 1.127 156 R CA 1.874 57.814 56.100 -0.267 0.000 0.968 156 R CB -0.438 29.728 30.300 -0.224 0.000 0.861 156 R HN 0.504 nan 8.270 nan 0.000 0.440 157 S N -0.152 115.233 115.700 -0.526 0.000 2.362 157 S HA 0.034 4.504 4.470 -0.000 0.000 0.221 157 S C 1.352 175.564 174.600 -0.646 0.000 1.032 157 S CA 0.953 58.794 58.200 -0.598 0.000 0.973 157 S CB 0.081 62.787 63.200 -0.825 0.000 0.849 157 S HN 0.206 nan 8.310 nan 0.000 0.465 158 K N 0.354 120.302 120.400 -0.753 0.000 2.370 158 K HA 0.345 4.665 4.320 -0.000 0.000 0.194 158 K C 0.990 177.351 176.600 -0.398 0.000 1.070 158 K CA 0.590 56.410 56.287 -0.777 0.000 0.998 158 K CB 0.184 31.983 32.500 -1.169 0.000 0.911 158 K HN 0.400 nan 8.250 nan 0.000 0.533 159 G N 1.829 110.463 108.800 -0.278 0.000 2.730 159 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.686 159 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.686 159 G C 0.245 175.104 174.900 -0.068 0.000 1.343 159 G CA 0.022 45.032 45.100 -0.149 0.000 0.826 159 G HN 0.115 nan 8.290 nan 0.000 0.582 160 Q N -0.200 119.569 119.800 -0.052 0.000 2.172 160 Q HA 0.051 4.391 4.340 -0.000 0.000 0.200 160 Q C 2.436 178.431 176.000 -0.009 0.000 0.964 160 Q CA 2.634 58.419 55.803 -0.031 0.000 0.855 160 Q CB -0.167 28.549 28.738 -0.037 0.000 0.918 160 Q HN 0.785 nan 8.270 nan 0.000 0.444 161 E N -1.110 119.087 120.200 -0.004 0.000 2.077 161 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 161 E C 1.656 178.268 176.600 0.019 0.000 0.989 161 E CA 1.231 57.632 56.400 0.001 0.000 0.800 161 E CB -0.314 29.386 29.700 -0.000 0.000 0.746 161 E HN 0.459 nan 8.360 nan 0.000 0.452 162 Y N 1.447 121.698 120.300 -0.081 0.000 2.145 162 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 162 Y C 1.992 177.869 175.900 -0.038 0.000 1.145 162 Y CA 1.549 59.602 58.100 -0.079 0.000 1.148 162 Y CB -0.129 38.243 38.460 -0.146 0.000 0.981 162 Y HN -0.065 nan 8.280 nan 0.000 0.507 163 I N 0.190 120.781 120.570 0.036 0.000 2.202 163 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 163 I C 1.918 178.026 176.117 -0.015 0.000 1.091 163 I CA 1.395 62.701 61.300 0.009 0.000 1.368 163 I CB -0.572 37.448 38.000 0.033 0.000 1.058 163 I HN 0.257 nan 8.210 nan 0.000 0.410 164 N N 1.239 119.920 118.700 -0.032 0.000 2.104 164 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 164 N C 1.558 177.051 175.510 -0.029 0.000 1.024 164 N CA 1.290 54.327 53.050 -0.023 0.000 0.853 164 N CB -0.617 37.853 38.487 -0.029 0.000 1.008 164 N HN 0.327 nan 8.380 nan 0.000 0.424 165 N N 0.688 119.337 118.700 -0.084 0.000 2.244 165 N HA 0.004 4.744 4.740 -0.000 0.000 0.183 165 N C 1.695 177.118 175.510 -0.145 0.000 1.016 165 N CA 0.417 53.401 53.050 -0.110 0.000 0.866 165 N CB -0.144 38.266 38.487 -0.129 0.000 0.980 165 N HN 0.357 nan 8.380 nan 0.000 0.430 166 I N -0.305 120.149 120.570 -0.194 0.000 2.546 166 I HA -0.132 4.038 4.170 -0.000 0.000 0.255 166 I C 0.863 176.839 176.117 -0.235 0.000 1.163 166 I CA 0.774 61.941 61.300 -0.222 0.000 1.457 166 I CB -0.056 37.789 38.000 -0.258 0.000 1.092 166 I HN 0.169 nan 8.210 nan 0.000 0.434 167 H N 0.000 118.981 119.070 -0.148 0.000 2.539 167 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 167 H CA 0.000 55.976 56.048 -0.120 0.000 1.023 167 H CB 0.000 29.703 29.762 -0.098 0.000 1.292 167 H HN 0.000 nan 8.280 nan 0.000 0.496