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 2i3i_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 0.000 174.512 174.900 -0.647 0.000 0.946 78 G CA 0.000 45.034 45.100 -0.110 0.000 0.502 79 P HA 0.424 nan 4.420 nan 0.000 0.271 79 P C 0.884 177.896 177.300 -0.480 0.000 1.218 79 P CA 0.410 62.826 63.100 -1.140 0.000 0.780 79 P CB 1.461 32.950 31.700 -0.351 0.000 0.901 80 A N 2.540 125.135 122.820 -0.374 0.000 1.933 80 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 80 A C 0.826 178.409 177.584 -0.002 0.000 1.175 80 A CA 1.238 53.177 52.037 -0.164 0.000 0.628 80 A CB -0.760 18.179 19.000 -0.102 0.000 0.814 80 A HN 0.515 nan 8.150 nan 0.000 0.444 81 F N 0.130 120.085 119.950 0.008 0.000 2.550 81 F HA 0.468 4.995 4.527 -0.000 0.000 0.348 81 F C -2.473 173.416 175.800 0.148 0.000 1.219 81 F CA -3.490 54.575 58.000 0.109 0.000 1.203 81 F CB 1.242 40.430 39.000 0.313 0.000 1.436 81 F HN -0.020 nan 8.300 nan 0.000 0.541 82 P HA -0.099 nan 4.420 nan 0.000 0.217 82 P C 1.787 179.125 177.300 0.063 0.000 1.148 82 P CA 1.633 64.850 63.100 0.194 0.000 0.828 82 P CB 0.137 31.906 31.700 0.116 0.000 0.783 83 G N -1.250 107.616 108.800 0.110 0.000 2.498 83 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 83 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 83 G C 1.180 175.819 174.900 -0.435 0.000 1.119 83 G CA 0.479 45.531 45.100 -0.080 0.000 0.766 83 G HN 0.180 nan 8.290 nan 0.000 0.552 84 M N 1.338 120.478 119.600 -0.767 0.000 2.549 84 M HA 0.231 4.711 4.480 -0.000 0.000 0.273 84 M C 2.175 178.022 176.300 -0.754 0.000 1.213 84 M CA -0.243 54.584 55.300 -0.789 0.000 0.976 84 M CB 0.430 32.320 32.600 -1.184 0.000 1.457 84 M HN 0.192 nan 8.290 nan 0.000 0.485 85 G N 0.132 108.485 108.800 -0.746 0.000 2.471 85 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.219 85 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.219 85 G C 0.813 175.280 174.900 -0.721 0.000 1.125 85 G CA 0.280 44.703 45.100 -1.129 0.000 0.775 85 G HN 0.485 nan 8.290 nan 0.000 0.548 86 S N -0.028 115.410 115.700 -0.437 0.000 2.505 86 S HA 0.156 4.626 4.470 -0.000 0.000 0.276 86 S C 1.211 175.665 174.600 -0.242 0.000 1.274 86 S CA -0.147 57.895 58.200 -0.264 0.000 1.053 86 S CB 1.431 64.524 63.200 -0.178 0.000 0.919 86 S HN 0.452 nan 8.310 nan 0.000 0.490 87 E N 3.165 123.271 120.200 -0.158 0.000 2.077 87 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 87 E C 1.677 178.245 176.600 -0.055 0.000 0.989 87 E CA 1.468 57.815 56.400 -0.089 0.000 0.800 87 E CB -0.143 29.544 29.700 -0.021 0.000 0.746 87 E HN 0.942 nan 8.360 nan 0.000 0.452 88 E N 0.295 120.464 120.200 -0.052 0.000 2.070 88 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 88 E C 2.221 178.801 176.600 -0.033 0.000 1.004 88 E CA 1.521 57.902 56.400 -0.032 0.000 0.805 88 E CB -0.087 29.592 29.700 -0.035 0.000 0.744 88 E HN 0.308 nan 8.360 nan 0.000 0.451 89 L N 0.043 121.220 121.223 -0.077 0.000 2.046 89 L HA -0.164 4.175 4.340 -0.000 0.000 0.208 89 L C 2.768 179.597 176.870 -0.068 0.000 1.077 89 L CA 1.199 55.985 54.840 -0.091 0.000 0.747 89 L CB -0.545 41.419 42.059 -0.158 0.000 0.896 89 L HN 0.122 nan 8.230 nan 0.000 0.432 90 R N -0.049 120.412 120.500 -0.066 0.000 2.091 90 R HA -0.201 4.139 4.340 -0.000 0.000 0.238 90 R C 2.245 178.675 176.300 0.217 0.000 1.136 90 R CA 1.356 57.490 56.100 0.057 0.000 0.959 90 R CB -0.650 29.702 30.300 0.087 0.000 0.856 90 R HN 0.195 nan 8.270 nan 0.000 0.437 91 L N 0.984 122.309 121.223 0.169 0.000 2.083 91 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 91 L C 2.285 179.301 176.870 0.243 0.000 1.083 91 L CA 1.826 56.797 54.840 0.218 0.000 0.752 91 L CB -0.671 41.426 42.059 0.064 0.000 0.899 91 L HN 0.138 nan 8.230 nan 0.000 0.433 92 A N -0.926 121.978 122.820 0.140 0.000 1.978 92 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 92 A C 2.472 180.183 177.584 0.212 0.000 1.170 92 A CA 1.917 54.038 52.037 0.141 0.000 0.636 92 A CB -1.096 17.942 19.000 0.063 0.000 0.810 92 A HN 0.678 nan 8.150 nan 0.000 0.448 93 S N -1.245 114.525 115.700 0.118 0.000 2.474 93 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 93 S C 1.116 175.655 174.600 -0.101 0.000 0.997 93 S CA 0.832 59.036 58.200 0.007 0.000 0.949 93 S CB -0.699 62.422 63.200 -0.133 0.000 0.766 93 S HN 0.380 nan 8.310 nan 0.000 0.517 94 F N 2.186 122.198 119.950 0.103 0.000 2.693 94 F HA 0.242 4.769 4.527 -0.000 0.000 0.303 94 F C 1.593 177.450 175.800 0.095 0.000 1.143 94 F CA -0.941 57.087 58.000 0.047 0.000 1.389 94 F CB -0.879 38.024 39.000 -0.161 0.000 1.060 94 F HN 0.370 nan 8.300 nan 0.000 0.535 95 Y N -1.186 119.247 120.300 0.222 0.000 2.315 95 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 95 Y C 1.122 177.132 175.900 0.183 0.000 1.154 95 Y CA 1.307 59.507 58.100 0.167 0.000 1.229 95 Y CB -0.600 37.920 38.460 0.099 0.000 0.980 95 Y HN 0.008 nan 8.280 nan 0.000 0.540 96 D N -0.209 120.046 120.400 -0.241 0.000 2.670 96 D HA 0.009 4.649 4.640 -0.000 0.000 0.255 96 D C -0.723 175.643 176.300 0.110 0.000 1.286 96 D CA -0.531 53.427 54.000 -0.071 0.000 0.830 96 D CB -0.463 40.195 40.800 -0.238 0.000 1.065 96 D HN 0.470 nan 8.370 nan 0.000 0.486 97 W N 2.194 123.468 121.300 -0.044 0.000 2.322 97 W HA 0.082 4.742 4.660 -0.000 0.000 0.328 97 W C -1.563 174.905 176.519 -0.086 0.000 1.395 97 W CA -1.267 55.991 57.345 -0.144 0.000 1.267 97 W CB 1.044 30.479 29.460 -0.043 0.000 1.259 97 W HN 0.133 nan 8.180 nan 0.000 0.560 98 P HA -0.054 nan 4.420 nan 0.000 0.236 98 P C 0.461 177.432 177.300 -0.549 0.000 1.177 98 P CA 1.055 63.862 63.100 -0.488 0.000 0.773 98 P CB 0.345 31.785 31.700 -0.434 0.000 0.878 99 L N -0.616 120.028 121.223 -0.965 0.000 3.186 99 L HA 0.238 4.578 4.340 -0.000 0.000 0.292 99 L C 1.445 178.305 176.870 -0.017 0.000 1.303 99 L CA -0.134 54.416 54.840 -0.482 0.000 0.940 99 L CB -0.024 41.727 42.059 -0.513 0.000 1.358 99 L HN -0.235 nan 8.230 nan 0.000 0.581 100 T N 0.552 115.161 114.554 0.091 0.000 2.665 100 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 100 T C 2.026 176.787 174.700 0.101 0.000 1.035 100 T CA 2.139 64.366 62.100 0.212 0.000 1.151 100 T CB 0.143 69.093 68.868 0.136 0.000 0.862 100 T HN 0.569 nan 8.240 nan 0.000 0.438 101 A N 1.054 123.905 122.820 0.052 0.000 1.929 101 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 101 A C 2.200 179.809 177.584 0.040 0.000 1.176 101 A CA 1.507 53.564 52.037 0.034 0.000 0.628 101 A CB -0.394 18.618 19.000 0.020 0.000 0.816 101 A HN 0.452 nan 8.150 nan 0.000 0.444 102 E N -0.907 119.321 120.200 0.046 0.000 2.072 102 E HA 0.063 4.413 4.350 -0.000 0.000 0.190 102 E C -0.163 176.489 176.600 0.087 0.000 0.982 102 E CA 1.088 57.523 56.400 0.059 0.000 0.803 102 E CB 0.101 29.828 29.700 0.044 0.000 0.755 102 E HN 0.253 nan 8.360 nan 0.000 0.453 103 V N 2.054 122.036 119.914 0.113 0.000 2.501 103 V HA 0.253 4.373 4.120 -0.000 0.000 0.277 103 V C -2.637 173.428 176.094 -0.049 0.000 1.004 103 V CA -1.947 60.381 62.300 0.047 0.000 0.862 103 V CB 1.459 33.294 31.823 0.019 0.000 1.035 103 V HN -0.046 nan 8.190 nan 0.000 0.448 104 P HA 0.151 nan 4.420 nan 0.000 0.264 104 P C -2.038 174.956 177.300 -0.509 0.000 1.193 104 P CA -0.953 62.021 63.100 -0.209 0.000 0.763 104 P CB 0.461 32.078 31.700 -0.138 0.000 0.810 105 P HA -0.201 nan 4.420 nan 0.000 0.217 105 P C 1.168 178.028 177.300 -0.733 0.000 1.148 105 P CA 1.481 63.885 63.100 -1.161 0.000 0.828 105 P CB 0.053 31.264 31.700 -0.816 0.000 0.783 106 E N -0.678 119.292 120.200 -0.385 0.000 2.085 106 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 106 E C 1.990 178.454 176.600 -0.227 0.000 0.994 106 E CA 1.039 57.301 56.400 -0.229 0.000 0.801 106 E CB -0.967 28.658 29.700 -0.125 0.000 0.743 106 E HN 0.231 nan 8.360 nan 0.000 0.453 107 L N -0.216 120.856 121.223 -0.252 0.000 2.072 107 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 107 L C 2.261 178.961 176.870 -0.283 0.000 1.079 107 L CA 0.699 55.417 54.840 -0.203 0.000 0.752 107 L CB -0.367 41.610 42.059 -0.138 0.000 0.906 107 L HN 0.165 nan 8.230 nan 0.000 0.436 108 L N -0.145 120.810 121.223 -0.447 0.000 2.017 108 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 108 L C 2.870 179.635 176.870 -0.174 0.000 1.073 108 L CA 1.392 55.997 54.840 -0.391 0.000 0.745 108 L CB -0.691 40.816 42.059 -0.919 0.000 0.894 108 L HN 0.208 nan 8.230 nan 0.000 0.432 109 A N -0.227 122.427 122.820 -0.277 0.000 1.930 109 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 109 A C 2.526 180.076 177.584 -0.057 0.000 1.175 109 A CA 1.567 53.575 52.037 -0.048 0.000 0.627 109 A CB -0.784 18.202 19.000 -0.023 0.000 0.815 109 A HN 0.391 nan 8.150 nan 0.000 0.443 110 A N -0.106 122.651 122.820 -0.105 0.000 1.940 110 A HA 0.138 4.457 4.320 -0.000 0.000 0.219 110 A C 2.213 179.695 177.584 -0.169 0.000 1.176 110 A CA 1.910 53.925 52.037 -0.037 0.000 0.631 110 A CB -0.818 18.181 19.000 -0.002 0.000 0.814 110 A HN 1.163 nan 8.150 nan 0.000 0.446 111 A N -1.884 120.590 122.820 -0.576 0.000 2.276 111 A HA 0.430 4.750 4.320 -0.000 0.000 0.212 111 A C 1.675 178.919 177.584 -0.566 0.000 1.230 111 A CA 1.098 52.343 52.037 -1.321 0.000 0.844 111 A CB -1.097 17.221 19.000 -1.137 0.000 0.860 111 A HN 1.913 nan 8.150 nan 0.000 0.486 112 G N -1.925 106.803 108.800 -0.120 0.000 2.175 112 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 112 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 112 G C -0.075 174.767 174.900 -0.096 0.000 0.982 112 G CA 0.107 45.176 45.100 -0.050 0.000 0.641 112 G HN 0.340 nan 8.290 nan 0.000 0.527 113 F N 1.046 121.056 119.950 0.099 0.000 2.385 113 F HA 0.724 5.251 4.527 -0.000 0.000 0.336 113 F C 0.619 176.531 175.800 0.187 0.000 1.100 113 F CA -1.323 56.702 58.000 0.041 0.000 1.116 113 F CB 0.817 39.804 39.000 -0.021 0.000 1.166 113 F HN 0.203 nan 8.300 nan 0.000 0.511 114 F N -0.828 119.260 119.950 0.229 0.000 2.577 114 F HA 0.485 5.012 4.527 -0.000 0.000 0.318 114 F C -0.488 175.144 175.800 -0.279 0.000 1.065 114 F CA -1.298 56.658 58.000 -0.072 0.000 0.929 114 F CB 0.806 39.732 39.000 -0.123 0.000 1.237 114 F HN 0.526 nan 8.300 nan 0.000 0.468 115 H N 1.394 119.950 119.070 -0.858 0.000 2.722 115 H HA 0.121 4.677 4.556 -0.000 0.000 0.328 115 H C 0.975 176.236 175.328 -0.111 0.000 1.067 115 H CA 0.360 56.034 56.048 -0.624 0.000 1.447 115 H CB 1.670 30.901 29.762 -0.884 0.000 1.469 115 H HN 0.997 nan 8.280 nan 0.000 0.544 116 T N 0.986 115.472 114.554 -0.113 0.000 2.995 116 T HA 0.059 4.408 4.350 -0.000 0.000 0.269 116 T C 1.535 175.983 174.700 -0.419 0.000 1.091 116 T CA 0.816 62.846 62.100 -0.116 0.000 1.128 116 T CB 0.118 68.968 68.868 -0.030 0.000 0.891 116 T HN 0.883 nan 8.240 nan 0.000 0.492 117 G N 0.356 108.576 108.800 -0.966 0.000 2.232 117 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.226 117 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.226 117 G C -0.049 174.530 174.900 -0.536 0.000 0.996 117 G CA -0.031 44.544 45.100 -0.875 0.000 0.626 117 G HN 0.760 nan 8.290 nan 0.000 0.509 118 H N 0.990 119.917 119.070 -0.238 0.000 2.519 118 H HA 0.546 5.102 4.556 -0.000 0.000 0.316 118 H C 0.981 176.348 175.328 0.065 0.000 1.065 118 H CA -0.481 55.535 56.048 -0.053 0.000 1.264 118 H CB 1.098 30.843 29.762 -0.030 0.000 1.413 118 H HN 0.353 nan 8.280 nan 0.000 0.465 119 Q N 1.102 121.015 119.800 0.187 0.000 1.922 119 Q HA -0.303 4.037 4.340 -0.000 0.000 0.422 119 Q C 0.510 176.607 176.000 0.162 0.000 0.813 119 Q CA 2.040 57.910 55.803 0.112 0.000 0.816 119 Q CB -0.559 28.221 28.738 0.070 0.000 3.720 119 Q HN 0.936 nan 8.270 nan 0.000 0.796 120 D N -0.002 120.451 120.400 0.089 0.000 2.525 120 D HA 0.163 4.803 4.640 -0.000 0.000 0.229 120 D C -0.802 175.783 176.300 0.474 0.000 1.202 120 D CA -0.082 53.949 54.000 0.053 0.000 0.828 120 D CB -0.082 40.631 40.800 -0.146 0.000 1.008 120 D HN 0.251 nan 8.370 nan 0.000 0.493 121 K N 0.614 121.260 120.400 0.409 0.000 2.339 121 K HA 0.345 4.665 4.320 -0.000 0.000 0.286 121 K C 0.233 177.038 176.600 0.342 0.000 1.050 121 K CA -0.471 56.010 56.287 0.323 0.000 0.956 121 K CB 1.802 34.411 32.500 0.182 0.000 0.990 121 K HN 0.136 nan 8.250 nan 0.000 0.475 122 V N 0.337 120.393 119.914 0.238 0.000 3.046 122 V HA 0.675 4.795 4.120 -0.000 0.000 0.316 122 V C -0.694 175.309 176.094 -0.152 0.000 1.104 122 V CA -1.126 61.181 62.300 0.011 0.000 1.006 122 V CB 2.046 33.861 31.823 -0.015 0.000 1.058 122 V HN 0.829 nan 8.190 nan 0.000 0.440 123 R N 0.972 121.213 120.500 -0.433 0.000 2.651 123 R HA 0.583 4.923 4.340 -0.000 0.000 0.278 123 R C -1.236 174.886 176.300 -0.298 0.000 1.010 123 R CA -0.433 55.389 56.100 -0.462 0.000 0.896 123 R CB 1.830 31.643 30.300 -0.812 0.000 1.211 123 R HN 1.138 nan 8.270 nan 0.000 0.456 124 C N 5.758 125.042 119.300 -0.028 0.000 2.585 124 C HA 0.203 4.663 4.460 -0.000 0.000 0.406 124 C C 1.983 177.042 174.990 0.114 0.000 1.312 124 C CA -0.547 58.423 59.018 -0.079 0.000 1.924 124 C CB -0.997 26.599 27.740 -0.240 0.000 2.578 124 C HN 0.889 nan 8.230 nan 0.000 0.580 125 F N 4.465 124.520 119.950 0.174 0.000 2.269 125 F HA 0.028 4.555 4.527 -0.000 0.000 0.301 125 F C 1.349 177.289 175.800 0.233 0.000 1.082 125 F CA 1.206 59.365 58.000 0.265 0.000 1.360 125 F CB -0.848 38.149 39.000 -0.005 0.000 1.041 125 F HN 0.581 nan 8.300 nan 0.000 0.512 126 F N 1.412 120.692 119.950 -1.116 0.000 2.164 126 F HA -0.003 4.524 4.527 -0.000 0.000 0.287 126 F C 2.562 178.230 175.800 -0.221 0.000 1.086 126 F CA 1.325 58.816 58.000 -0.849 0.000 1.249 126 F CB -0.667 37.761 39.000 -0.953 0.000 1.059 126 F HN 0.214 nan 8.300 nan 0.000 0.490 127 C N -2.178 117.211 119.300 0.149 0.000 2.696 127 C HA 0.203 4.663 4.460 -0.000 0.000 0.264 127 C C 1.249 176.295 174.990 0.093 0.000 1.288 127 C CA -0.218 58.886 59.018 0.142 0.000 1.717 127 C CB -1.736 26.095 27.740 0.151 0.000 1.893 127 C HN 0.651 nan 8.230 nan 0.000 0.577 128 Y N 1.335 121.585 120.300 -0.082 0.000 4.798 128 Y HA -0.156 4.394 4.550 -0.000 0.000 0.237 128 Y C 1.035 176.827 175.900 -0.181 0.000 1.017 128 Y CA 0.548 58.621 58.100 -0.046 0.000 2.010 128 Y CB -1.509 36.953 38.460 0.003 0.000 1.582 128 Y HN 0.623 nan 8.280 nan 0.000 0.621 129 G N 0.763 109.292 108.800 -0.451 0.000 2.398 129 G HA2 0.452 4.412 3.960 -0.000 0.000 0.246 129 G HA3 0.452 4.412 3.960 -0.000 0.000 0.246 129 G C 0.557 175.208 174.900 -0.415 0.000 1.289 129 G CA 0.188 44.681 45.100 -1.012 0.000 0.869 129 G HN 0.841 nan 8.290 nan 0.000 0.543 130 G N 0.645 109.412 108.800 -0.056 0.000 2.417 130 G HA2 0.572 4.532 3.960 -0.000 0.000 0.320 130 G HA3 0.572 4.532 3.960 -0.000 0.000 0.320 130 G C -0.637 174.325 174.900 0.102 0.000 1.204 130 G CA -0.612 44.493 45.100 0.008 0.000 0.923 130 G HN 0.596 nan 8.290 nan 0.000 0.466 131 L N 1.882 123.119 121.223 0.023 0.000 2.386 131 L HA 0.605 4.944 4.340 -0.000 0.000 0.271 131 L C 0.107 176.954 176.870 -0.039 0.000 0.993 131 L CA -0.802 53.938 54.840 -0.167 0.000 0.819 131 L CB 2.284 44.145 42.059 -0.330 0.000 1.294 131 L HN 0.790 nan 8.230 nan 0.000 0.414 132 Q N 0.279 119.936 119.800 -0.239 0.000 2.882 132 Q HA 0.522 4.862 4.340 -0.000 0.000 0.315 132 Q C -0.512 175.331 176.000 -0.263 0.000 1.004 132 Q CA -0.868 54.903 55.803 -0.053 0.000 0.777 132 Q CB 1.849 30.578 28.738 -0.015 0.000 1.506 132 Q HN 0.443 nan 8.270 nan 0.000 0.489 133 S N -0.630 115.039 115.700 -0.051 0.000 3.628 133 S HA -0.157 4.312 4.470 -0.000 0.000 0.373 133 S C -1.074 173.468 174.600 -0.096 0.000 0.968 133 S CA 0.759 58.916 58.200 -0.071 0.000 1.215 133 S CB -1.660 61.465 63.200 -0.125 0.000 0.912 133 S HN 0.455 nan 8.310 nan 0.000 0.495 134 W N 2.190 123.485 121.300 -0.008 0.000 2.216 134 W HA 0.433 5.093 4.660 -0.000 0.000 0.326 134 W C 0.785 177.312 176.519 0.013 0.000 1.319 134 W CA -0.345 57.016 57.345 0.027 0.000 1.213 134 W CB 0.478 29.995 29.460 0.095 0.000 1.171 134 W HN -0.005 nan 8.180 nan 0.000 0.557 135 K N 2.932 123.471 120.400 0.232 0.000 2.123 135 K HA 0.350 4.670 4.320 -0.000 0.000 0.248 135 K C 0.086 176.792 176.600 0.177 0.000 0.969 135 K CA -1.249 55.128 56.287 0.151 0.000 0.882 135 K CB 1.095 33.649 32.500 0.090 0.000 1.080 135 K HN 0.579 nan 8.250 nan 0.000 0.441 136 R N -0.483 120.086 120.500 0.115 0.000 2.484 136 R HA 0.219 4.559 4.340 -0.000 0.000 0.293 136 R C 0.609 176.974 176.300 0.108 0.000 1.023 136 R CA 0.826 56.987 56.100 0.101 0.000 1.037 136 R CB -0.341 29.996 30.300 0.062 0.000 0.951 136 R HN 0.793 nan 8.270 nan 0.000 0.418 137 G N 1.692 110.563 108.800 0.118 0.000 2.176 137 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.253 137 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.253 137 G C -0.416 174.576 174.900 0.153 0.000 0.979 137 G CA 0.181 45.350 45.100 0.114 0.000 0.641 137 G HN 0.736 nan 8.290 nan 0.000 0.530 138 D N 0.900 121.430 120.400 0.216 0.000 2.488 138 D HA 0.391 5.031 4.640 -0.000 0.000 0.238 138 D C 0.198 176.681 176.300 0.306 0.000 1.138 138 D CA 0.444 54.618 54.000 0.289 0.000 0.873 138 D CB 0.966 42.046 40.800 0.466 0.000 1.183 138 D HN 0.334 nan 8.370 nan 0.000 0.458 139 D N 2.202 122.781 120.400 0.298 0.000 2.373 139 D HA 0.233 4.873 4.640 -0.000 0.000 0.227 139 D C -1.828 174.716 176.300 0.408 0.000 1.091 139 D CA -1.942 52.237 54.000 0.297 0.000 0.840 139 D CB 1.545 42.510 40.800 0.274 0.000 1.060 139 D HN -0.049 nan 8.370 nan 0.000 0.502 140 P HA -0.133 nan 4.420 nan 0.000 0.215 140 P C 0.943 178.614 177.300 0.618 0.000 1.157 140 P CA 1.233 64.615 63.100 0.471 0.000 0.874 140 P CB 0.063 31.867 31.700 0.173 0.000 0.790 141 W N -0.488 121.091 121.300 0.464 0.000 2.355 141 W HA -0.169 4.491 4.660 -0.000 0.000 0.309 141 W C 2.511 179.338 176.519 0.512 0.000 1.206 141 W CA 1.326 58.933 57.345 0.437 0.000 1.284 141 W CB -1.295 28.295 29.460 0.217 0.000 1.145 141 W HN -0.094 nan 8.180 nan 0.000 0.502 142 T N 0.255 115.219 114.554 0.683 0.000 2.684 142 T HA -0.223 4.126 4.350 -0.000 0.000 0.267 142 T C 1.432 176.348 174.700 0.360 0.000 1.036 142 T CA 1.636 63.996 62.100 0.433 0.000 1.148 142 T CB -0.363 68.674 68.868 0.281 0.000 0.863 142 T HN 0.088 nan 8.240 nan 0.000 0.436 143 E N 0.372 120.819 120.200 0.412 0.000 2.106 143 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 143 E C 1.960 178.879 176.600 0.532 0.000 0.984 143 E CA 1.001 57.619 56.400 0.362 0.000 0.806 143 E CB -0.463 29.396 29.700 0.265 0.000 0.750 143 E HN 0.697 nan 8.360 nan 0.000 0.458 144 H N 0.362 119.827 119.070 0.659 0.000 2.319 144 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 144 H C 2.023 177.678 175.328 0.545 0.000 1.092 144 H CA 1.501 58.022 56.048 0.787 0.000 1.302 144 H CB 0.219 30.450 29.762 0.782 0.000 1.373 144 H HN 0.195 nan 8.280 nan 0.000 0.497 145 A N 0.731 123.914 122.820 0.604 0.000 1.930 145 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 145 A C 2.217 179.965 177.584 0.273 0.000 1.175 145 A CA 1.374 53.633 52.037 0.371 0.000 0.627 145 A CB -0.314 18.862 19.000 0.294 0.000 0.815 145 A HN 0.379 nan 8.150 nan 0.000 0.443 146 K N -1.422 119.027 120.400 0.082 0.000 2.020 146 K HA -0.222 4.098 4.320 -0.000 0.000 0.212 146 K C 1.773 178.130 176.600 -0.405 0.000 1.050 146 K CA 2.103 58.197 56.287 -0.321 0.000 0.929 146 K CB -0.261 31.787 32.500 -0.753 0.000 0.714 146 K HN 0.761 nan 8.250 nan 0.000 0.443 147 W N -1.181 120.020 121.300 -0.165 0.000 2.630 147 W HA 0.112 4.772 4.660 -0.000 0.000 0.271 147 W C 0.235 176.446 176.519 -0.514 0.000 1.244 147 W CA -0.399 56.632 57.345 -0.523 0.000 1.353 147 W CB 0.438 29.270 29.460 -1.045 0.000 1.080 147 W HN -0.111 nan 8.180 nan 0.000 0.594 148 F N 0.675 120.917 119.950 0.485 0.000 2.564 148 F HA 0.332 4.859 4.527 -0.000 0.000 0.329 148 F C -1.852 174.140 175.800 0.320 0.000 1.458 148 F CA -2.906 55.339 58.000 0.409 0.000 1.117 148 F CB -0.054 39.242 39.000 0.492 0.000 1.383 148 F HN -0.260 nan 8.300 nan 0.000 0.571 149 P HA -0.008 nan 4.420 nan 0.000 0.233 149 P C 1.510 178.869 177.300 0.098 0.000 1.167 149 P CA 0.897 64.073 63.100 0.127 0.000 0.770 149 P CB 0.360 31.996 31.700 -0.107 0.000 0.837 150 G N -0.508 108.393 108.800 0.169 0.000 2.813 150 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.209 150 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.209 150 G C 0.402 175.386 174.900 0.141 0.000 1.150 150 G CA -0.147 45.032 45.100 0.132 0.000 0.785 150 G HN 0.383 nan 8.290 nan 0.000 0.535 151 C N 1.327 120.741 119.300 0.191 0.000 2.634 151 C HA 0.233 4.693 4.460 -0.000 0.000 0.418 151 C C 1.890 176.865 174.990 -0.025 0.000 1.373 151 C CA -0.331 58.784 59.018 0.162 0.000 1.756 151 C CB 0.501 28.396 27.740 0.258 0.000 2.589 151 C HN 0.499 nan 8.230 nan 0.000 0.602 152 Q N 3.653 123.364 119.800 -0.148 0.000 2.269 152 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 152 Q C 1.587 177.258 176.000 -0.548 0.000 0.946 152 Q CA 1.134 56.739 55.803 -0.331 0.000 0.877 152 Q CB -0.354 28.228 28.738 -0.260 0.000 0.963 152 Q HN 0.984 nan 8.270 nan 0.000 0.472 153 F N 1.575 120.946 119.950 -0.965 0.000 2.134 153 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 153 F C 1.962 177.627 175.800 -0.225 0.000 1.097 153 F CA 0.982 58.637 58.000 -0.576 0.000 1.264 153 F CB -0.308 38.438 39.000 -0.422 0.000 1.001 153 F HN 0.107 nan 8.300 nan 0.000 0.479 154 L N 0.113 121.152 121.223 -0.306 0.000 2.046 154 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 154 L C 2.222 178.868 176.870 -0.374 0.000 1.077 154 L CA 1.800 56.437 54.840 -0.339 0.000 0.747 154 L CB -1.135 40.766 42.059 -0.263 0.000 0.896 154 L HN 0.320 nan 8.230 nan 0.000 0.432 155 L N -0.160 120.905 121.223 -0.264 0.000 2.012 155 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 155 L C 2.728 179.439 176.870 -0.266 0.000 1.073 155 L CA 2.119 56.829 54.840 -0.216 0.000 0.748 155 L CB -0.758 41.214 42.059 -0.145 0.000 0.891 155 L HN 0.349 nan 8.230 nan 0.000 0.431 156 R N -0.739 119.581 120.500 -0.300 0.000 2.081 156 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 156 R C 2.278 178.378 176.300 -0.334 0.000 1.131 156 R CA 1.926 57.867 56.100 -0.265 0.000 0.960 156 R CB -0.541 29.624 30.300 -0.225 0.000 0.856 156 R HN 0.489 nan 8.270 nan 0.000 0.436 157 S N -0.000 115.387 115.700 -0.521 0.000 2.357 157 S HA 0.004 4.474 4.470 -0.000 0.000 0.221 157 S C 1.415 175.629 174.600 -0.643 0.000 1.031 157 S CA 1.113 58.957 58.200 -0.594 0.000 0.982 157 S CB 0.021 62.733 63.200 -0.813 0.000 0.853 157 S HN 0.220 nan 8.310 nan 0.000 0.458 158 K N 0.202 120.157 120.400 -0.743 0.000 2.365 158 K HA 0.348 4.668 4.320 -0.000 0.000 0.195 158 K C 0.995 177.350 176.600 -0.409 0.000 1.079 158 K CA 0.629 56.446 56.287 -0.783 0.000 0.979 158 K CB 0.145 31.948 32.500 -1.162 0.000 0.929 158 K HN 0.406 nan 8.250 nan 0.000 0.523 159 G N 1.738 110.371 108.800 -0.279 0.000 2.699 159 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.686 159 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.686 159 G C 0.215 175.070 174.900 -0.075 0.000 1.301 159 G CA -0.015 44.994 45.100 -0.152 0.000 0.816 159 G HN 0.086 nan 8.290 nan 0.000 0.595 160 Q N -0.178 119.584 119.800 -0.063 0.000 2.083 160 Q HA 0.010 4.350 4.340 -0.000 0.000 0.198 160 Q C 2.468 178.449 176.000 -0.032 0.000 0.969 160 Q CA 2.478 58.251 55.803 -0.049 0.000 0.838 160 Q CB -0.114 28.593 28.738 -0.052 0.000 0.900 160 Q HN 0.636 nan 8.270 nan 0.000 0.436 161 E N -0.585 119.601 120.200 -0.022 0.000 2.085 161 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 161 E C 1.793 178.392 176.600 -0.002 0.000 0.994 161 E CA 1.277 57.667 56.400 -0.017 0.000 0.801 161 E CB -0.701 28.991 29.700 -0.012 0.000 0.743 161 E HN 0.542 nan 8.360 nan 0.000 0.453 162 Y N 1.124 121.363 120.300 -0.102 0.000 2.128 162 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 162 Y C 2.210 178.065 175.900 -0.074 0.000 1.154 162 Y CA 1.616 59.656 58.100 -0.100 0.000 1.149 162 Y CB -0.286 38.078 38.460 -0.160 0.000 0.976 162 Y HN -0.055 nan 8.280 nan 0.000 0.505 163 I N 0.268 120.835 120.570 -0.005 0.000 2.179 163 I HA -0.339 3.831 4.170 -0.000 0.000 0.242 163 I C 1.959 177.979 176.117 -0.161 0.000 1.088 163 I CA 1.456 62.702 61.300 -0.090 0.000 1.357 163 I CB -0.589 37.378 38.000 -0.055 0.000 1.051 163 I HN 0.249 nan 8.210 nan 0.000 0.409 164 N N 1.152 119.776 118.700 -0.126 0.000 2.149 164 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 164 N C 1.548 177.012 175.510 -0.076 0.000 1.019 164 N CA 1.260 54.250 53.050 -0.101 0.000 0.857 164 N CB -0.518 37.926 38.487 -0.071 0.000 0.997 164 N HN 0.349 nan 8.380 nan 0.000 0.426 165 N N 0.453 119.083 118.700 -0.117 0.000 2.270 165 N HA 0.037 4.777 4.740 -0.000 0.000 0.181 165 N C 1.767 177.198 175.510 -0.132 0.000 1.016 165 N CA 0.329 53.308 53.050 -0.117 0.000 0.870 165 N CB -0.081 38.327 38.487 -0.133 0.000 0.979 165 N HN 0.305 nan 8.380 nan 0.000 0.431 166 I N 0.198 120.657 120.570 -0.185 0.000 2.394 166 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 166 I C 0.593 176.703 176.117 -0.012 0.000 1.136 166 I CA 0.767 61.987 61.300 -0.133 0.000 1.425 166 I CB -0.106 37.781 38.000 -0.189 0.000 1.079 166 I HN 0.087 nan 8.210 nan 0.000 0.425 167 H N 0.000 118.976 119.070 -0.157 0.000 2.539 167 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 167 H CA 0.000 55.971 56.048 -0.129 0.000 1.023 167 H CB 0.000 29.700 29.762 -0.104 0.000 1.292 167 H HN 0.000 nan 8.280 nan 0.000 0.496