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 3lvg_1_D DATA FIRST_RESID 1 DATA SEQUENCE ?????????? X????????? ???X?????? ??????X??? ?????X???? DATA SEQUENCE ????????X? ?????????? ??XXXXXXXX XXXXXXXXXX QADRLTQEPE DATA SEQUENCE SIRKWREEQR KRLQELDAAS KVMEQEWREK AKKDLEEWNQ RQSEQVEKNK DATA SEQUENCE INNRIADKAF YQQPDADIIX X????????? ?????????? ?????????? DATA SEQUENCE ????? 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 1 ? HA 0.000 nan 9999.000 nan 0.000 0.000 1 ? C 0.000 9999.000 9999.000 -0.000 0.000 0.000 1 ? CA 0.000 9999.000 9999.000 -0.000 0.000 0.000 1 ? CB 0.000 9999.000 9999.000 -0.000 0.000 0.000 92 A N 1.026 123.845 122.820 -0.002 0.000 2.081 92 A HA 0.084 4.404 4.320 0.000 0.000 0.214 92 A C 0.506 178.089 177.584 -0.000 0.000 1.158 92 A CA 0.880 52.916 52.037 -0.001 0.000 0.724 92 A CB 0.487 19.486 19.000 -0.002 0.000 0.826 92 A HN 0.507 nan 8.150 nan 0.000 0.463 93 D N -0.675 119.725 120.400 -0.000 0.000 3.220 93 D HA 0.096 4.736 4.640 0.000 0.000 0.309 93 D C -0.469 175.832 176.300 0.001 0.000 1.276 93 D CA -0.304 53.696 54.000 0.001 0.000 0.736 93 D CB 0.014 40.814 40.800 0.001 0.000 1.304 93 D HN 0.271 nan 8.370 nan 0.000 0.582 94 R N 2.005 122.506 120.500 0.002 0.000 2.936 94 R HA -0.051 4.289 4.340 0.000 0.000 0.361 94 R C 0.252 176.556 176.300 0.006 0.000 0.873 94 R CA 0.663 56.765 56.100 0.003 0.000 1.041 94 R CB -0.050 30.253 30.300 0.004 0.000 0.924 94 R HN 0.317 nan 8.270 nan 0.000 0.401 95 L N 2.203 123.429 121.223 0.005 0.000 1.433 95 L HA -0.052 4.288 4.340 0.000 0.000 0.079 95 L C 1.162 178.037 176.870 0.009 0.000 1.532 95 L CA 0.693 55.539 54.840 0.009 0.000 1.090 95 L CB -0.296 41.768 42.059 0.009 0.000 2.182 95 L HN 0.509 nan 8.230 nan 0.000 0.440 96 T N 0.502 115.060 114.554 0.006 0.000 3.113 96 T HA 0.005 4.355 4.350 0.000 0.000 0.256 96 T C 1.204 175.904 174.700 0.001 0.000 1.131 96 T CA 0.634 62.737 62.100 0.005 0.000 1.074 96 T CB 0.046 68.917 68.868 0.004 0.000 0.944 96 T HN 0.264 nan 8.240 nan 0.000 0.516 97 Q N 0.327 120.126 119.800 -0.001 0.000 2.425 97 Q HA 0.250 4.590 4.340 0.000 0.000 0.204 97 Q C 1.383 177.377 176.000 -0.011 0.000 0.933 97 Q CA 0.568 56.367 55.803 -0.006 0.000 0.939 97 Q CB 0.589 29.324 28.738 -0.005 0.000 1.044 97 Q HN 0.701 nan 8.270 nan 0.000 0.513 98 E N -1.453 118.742 120.200 -0.007 0.000 3.269 98 E HA 0.020 4.370 4.350 0.000 0.000 0.272 98 E C -1.506 175.094 176.600 0.001 0.000 1.191 98 E CA -0.118 56.275 56.400 -0.011 0.000 1.940 98 E CB 0.069 29.765 29.700 -0.007 0.000 2.232 98 E HN 0.004 nan 8.360 nan 0.000 0.979 99 P HA -0.068 nan 4.420 nan 0.000 0.250 99 P C 0.506 177.831 177.300 0.041 0.000 1.239 99 P CA 0.779 63.902 63.100 0.039 0.000 0.756 99 P CB 0.021 31.744 31.700 0.039 0.000 1.013 100 E N -0.308 119.906 120.200 0.023 0.000 2.299 100 E HA -0.078 4.272 4.350 0.000 0.000 0.193 100 E C 1.732 178.349 176.600 0.029 0.000 0.998 100 E CA 0.617 57.031 56.400 0.023 0.000 0.851 100 E CB -0.370 29.335 29.700 0.008 0.000 0.795 100 E HN 0.060 nan 8.360 nan 0.000 0.492 101 S N 0.563 116.271 115.700 0.013 0.000 2.500 101 S HA -0.093 4.377 4.470 0.000 0.000 0.239 101 S C 2.058 176.721 174.600 0.105 0.000 0.989 101 S CA 0.892 59.084 58.200 -0.014 0.000 0.951 101 S CB -0.645 62.492 63.200 -0.105 0.000 0.759 101 S HN 0.505 nan 8.310 nan 0.000 0.523 102 I N -1.957 118.703 120.570 0.150 0.000 2.617 102 I HA 0.162 4.332 4.170 0.000 0.000 0.256 102 I C 2.370 178.596 176.117 0.182 0.000 1.167 102 I CA 0.654 62.093 61.300 0.230 0.000 1.469 102 I CB -0.264 37.825 38.000 0.149 0.000 1.098 102 I HN 0.050 nan 8.210 nan 0.000 0.436 103 R N 1.730 122.299 120.500 0.115 0.000 2.073 103 R HA 0.001 4.341 4.340 0.000 0.000 0.229 103 R C 2.182 178.541 176.300 0.097 0.000 1.120 103 R CA 1.153 57.304 56.100 0.086 0.000 0.967 103 R CB -0.400 29.931 30.300 0.052 0.000 0.862 103 R HN 0.238 nan 8.270 nan 0.000 0.436 104 K N -0.754 119.704 120.400 0.095 0.000 2.002 104 K HA -0.129 4.191 4.320 0.000 0.000 0.209 104 K C 1.853 178.564 176.600 0.184 0.000 1.048 104 K CA 0.984 57.325 56.287 0.090 0.000 0.930 104 K CB -0.672 31.847 32.500 0.032 0.000 0.714 104 K HN 0.219 nan 8.250 nan 0.000 0.438 105 W N 2.490 123.791 121.300 0.000 0.000 2.374 105 W HA -0.116 4.544 4.660 -0.000 0.000 0.288 105 W C 2.073 178.593 176.519 0.000 0.000 1.218 105 W CA 0.761 58.106 57.345 0.000 0.000 1.245 105 W CB -0.255 29.205 29.460 0.000 0.000 1.126 105 W HN 0.047 nan 8.180 nan 0.000 0.545 106 R N 0.358 120.975 120.500 0.196 0.000 2.082 106 R HA -0.131 4.209 4.340 0.000 0.000 0.228 106 R C 1.841 178.170 176.300 0.049 0.000 1.140 106 R CA 1.585 57.730 56.100 0.074 0.000 0.920 106 R CB -1.194 29.145 30.300 0.065 0.000 0.828 106 R HN 0.195 nan 8.270 nan 0.000 0.430 107 E N 0.831 121.066 120.200 0.059 0.000 2.401 107 E HA -0.183 4.167 4.350 0.000 0.000 0.199 107 E C 1.609 178.236 176.600 0.045 0.000 1.023 107 E CA 0.997 57.421 56.400 0.041 0.000 0.859 107 E CB 0.065 29.788 29.700 0.038 0.000 0.780 107 E HN 0.473 nan 8.360 nan 0.000 0.523 108 E N 0.553 120.796 120.200 0.072 0.000 2.318 108 E HA -0.093 4.257 4.350 0.000 0.000 0.193 108 E C 1.836 178.465 176.600 0.047 0.000 0.998 108 E CA 0.648 57.093 56.400 0.075 0.000 0.859 108 E CB -0.087 29.691 29.700 0.130 0.000 0.812 108 E HN 0.001 nan 8.360 nan 0.000 0.492 109 Q N 0.379 120.191 119.800 0.019 0.000 2.245 109 Q HA -0.024 4.316 4.340 0.000 0.000 0.201 109 Q C 1.933 177.922 176.000 -0.018 0.000 0.955 109 Q CA 1.435 57.223 55.803 -0.025 0.000 0.870 109 Q CB 0.080 28.768 28.738 -0.084 0.000 0.945 109 Q HN 0.557 nan 8.270 nan 0.000 0.461 110 R N -0.494 120.002 120.500 -0.005 0.000 2.312 110 R HA 0.105 4.445 4.340 0.000 0.000 0.205 110 R C 1.697 177.999 176.300 0.003 0.000 0.904 110 R CA 0.288 56.386 56.100 -0.004 0.000 1.052 110 R CB 0.149 30.447 30.300 -0.002 0.000 1.014 110 R HN -0.200 nan 8.270 nan 0.000 0.503 111 K N 0.699 121.106 120.400 0.012 0.000 2.374 111 K HA 0.086 4.406 4.320 0.000 0.000 0.196 111 K C 1.175 177.782 176.600 0.013 0.000 1.023 111 K CA 0.055 56.351 56.287 0.015 0.000 1.103 111 K CB 0.256 32.771 32.500 0.026 0.000 0.848 111 K HN 0.056 nan 8.250 nan 0.000 0.528 112 R N 1.383 121.888 120.500 0.008 0.000 2.046 112 R HA 0.018 4.358 4.340 0.000 0.000 0.223 112 R C 1.454 177.754 176.300 -0.001 0.000 1.179 112 R CA 0.327 56.430 56.100 0.004 0.000 0.952 112 R CB -1.341 28.956 30.300 -0.004 0.000 0.843 112 R HN 0.183 nan 8.270 nan 0.000 0.439 113 L N 1.215 122.434 121.223 -0.007 0.000 5.494 113 L HA -0.385 3.955 4.340 0.000 0.000 0.179 113 L C 1.324 178.191 176.870 -0.005 0.000 1.517 113 L CA 2.759 57.594 54.840 -0.008 0.000 1.926 113 L CB -0.737 41.317 42.059 -0.008 0.000 2.219 113 L HN 0.848 nan 8.230 nan 0.000 0.874 114 Q N -2.164 117.632 119.800 -0.007 0.000 1.748 114 Q HA -0.408 3.932 4.340 0.000 0.000 0.350 114 Q C 1.157 177.152 176.000 -0.009 0.000 0.773 114 Q CA 2.394 58.192 55.803 -0.008 0.000 0.909 114 Q CB -1.611 27.124 28.738 -0.005 0.000 3.006 114 Q HN 0.716 nan 8.270 nan 0.000 0.690 115 E N -0.294 119.901 120.200 -0.008 0.000 2.464 115 E HA -0.301 4.049 4.350 0.000 0.000 0.250 115 E C 1.644 178.239 176.600 -0.008 0.000 1.063 115 E CA 2.792 59.188 56.400 -0.007 0.000 1.155 115 E CB -0.663 29.036 29.700 -0.001 0.000 1.041 115 E HN 0.386 nan 8.360 nan 0.000 0.495 116 L N 0.508 121.729 121.223 -0.003 0.000 1.941 116 L HA -0.218 4.122 4.340 0.000 0.000 0.224 116 L C 2.272 179.140 176.870 -0.005 0.000 1.081 116 L CA 2.451 57.292 54.840 0.000 0.000 0.784 116 L CB -1.453 40.607 42.059 0.002 0.000 0.894 116 L HN 0.266 nan 8.230 nan 0.000 0.436 117 D N -1.234 119.162 120.400 -0.007 0.000 2.133 117 D HA -0.181 4.459 4.640 0.000 0.000 0.195 117 D C 2.091 178.377 176.300 -0.024 0.000 0.997 117 D CA 1.361 55.355 54.000 -0.011 0.000 0.840 117 D CB 0.025 40.819 40.800 -0.011 0.000 0.947 117 D HN 0.362 nan 8.370 nan 0.000 0.452 118 A N 0.625 123.430 122.820 -0.026 0.000 1.883 118 A HA -0.084 4.236 4.320 0.000 0.000 0.217 118 A C 2.347 179.898 177.584 -0.057 0.000 1.186 118 A CA 2.477 54.491 52.037 -0.038 0.000 0.624 118 A CB -1.268 17.713 19.000 -0.031 0.000 0.822 118 A HN 0.305 nan 8.150 nan 0.000 0.444 119 A N -0.741 122.052 122.820 -0.045 0.000 1.883 119 A HA -0.307 4.013 4.320 0.000 0.000 0.222 119 A C 2.514 180.038 177.584 -0.101 0.000 1.339 119 A CA 2.894 54.900 52.037 -0.052 0.000 0.692 119 A CB -1.403 17.588 19.000 -0.015 0.000 0.845 119 A HN 0.527 nan 8.150 nan 0.000 0.467 120 S N -1.134 114.522 115.700 -0.074 0.000 2.368 120 S HA -0.120 4.350 4.470 0.000 0.000 0.224 120 S C 1.996 176.474 174.600 -0.204 0.000 1.029 120 S CA 1.548 59.682 58.200 -0.108 0.000 0.988 120 S CB -0.300 62.919 63.200 0.032 0.000 0.838 120 S HN 0.560 nan 8.310 nan 0.000 0.462 121 K N 0.551 120.875 120.400 -0.126 0.000 2.000 121 K HA -0.174 4.146 4.320 0.000 0.000 0.218 121 K C 2.135 178.618 176.600 -0.195 0.000 1.053 121 K CA 2.096 58.310 56.287 -0.120 0.000 0.946 121 K CB -0.700 31.753 32.500 -0.079 0.000 0.723 121 K HN 0.471 nan 8.250 nan 0.000 0.446 122 V N -1.540 118.257 119.914 -0.195 0.000 2.379 122 V HA -0.169 3.951 4.120 0.000 0.000 0.245 122 V C 2.079 177.951 176.094 -0.370 0.000 1.044 122 V CA 1.227 63.398 62.300 -0.215 0.000 1.036 122 V CB -0.489 31.248 31.823 -0.144 0.000 0.664 122 V HN 0.161 nan 8.190 nan 0.000 0.453 123 M N 1.023 120.338 119.600 -0.474 0.000 2.279 123 M HA -0.048 4.432 4.480 0.000 0.000 0.264 123 M C 1.989 177.209 176.300 -1.800 0.000 1.062 123 M CA 2.021 56.835 55.300 -0.810 0.000 1.099 123 M CB -1.330 30.909 32.600 -0.601 0.000 1.394 123 M HN 0.773 nan 8.290 nan 0.000 0.426 124 E N 0.932 120.297 120.200 -1.392 0.000 2.001 124 E HA -0.221 4.129 4.350 0.000 0.000 0.195 124 E C 1.924 178.130 176.600 -0.657 0.000 1.002 124 E CA 1.801 57.572 56.400 -1.048 0.000 0.819 124 E CB -0.669 28.852 29.700 -0.298 0.000 0.769 124 E HN 0.428 nan 8.360 nan 0.000 0.454 125 Q N 0.264 119.851 119.800 -0.355 0.000 2.376 125 Q HA -0.225 4.115 4.340 0.000 0.000 0.211 125 Q C 1.483 177.379 176.000 -0.174 0.000 0.986 125 Q CA 2.014 57.709 55.803 -0.180 0.000 0.886 125 Q CB -0.044 28.616 28.738 -0.129 0.000 0.927 125 Q HN 0.384 nan 8.270 nan 0.000 0.457 126 E N 0.250 120.262 120.200 -0.313 0.000 2.048 126 E HA -0.048 4.302 4.350 0.000 0.000 0.193 126 E C 1.695 178.280 176.600 -0.026 0.000 0.956 126 E CA 1.493 57.787 56.400 -0.177 0.000 0.846 126 E CB -1.039 28.540 29.700 -0.201 0.000 0.827 126 E HN 0.452 nan 8.360 nan 0.000 0.466 127 W N 1.731 123.033 121.300 0.003 0.000 2.321 127 W HA -0.155 4.505 4.660 0.000 0.000 0.285 127 W C 1.725 178.246 176.519 0.004 0.000 1.213 127 W CA 1.366 58.713 57.345 0.003 0.000 1.205 127 W CB -1.125 28.335 29.460 0.001 0.000 1.134 127 W HN 0.040 nan 8.180 nan 0.000 0.549 128 R N 0.973 121.802 120.500 0.549 0.000 2.073 128 R HA -0.124 4.216 4.340 0.000 0.000 0.229 128 R C 2.272 178.673 176.300 0.169 0.000 1.120 128 R CA 1.731 58.041 56.100 0.349 0.000 0.967 128 R CB -0.695 29.789 30.300 0.307 0.000 0.862 128 R HN 0.572 nan 8.270 nan 0.000 0.436 129 E N 1.169 121.437 120.200 0.114 0.000 2.265 129 E HA -0.217 4.133 4.350 0.000 0.000 0.196 129 E C 1.579 178.226 176.600 0.078 0.000 0.996 129 E CA 1.264 57.705 56.400 0.070 0.000 0.832 129 E CB 0.024 29.745 29.700 0.035 0.000 0.756 129 E HN 0.181 nan 8.360 nan 0.000 0.491 130 K N 0.503 120.968 120.400 0.108 0.000 2.044 130 K HA 0.038 4.358 4.320 0.000 0.000 0.204 130 K C 2.246 178.896 176.600 0.084 0.000 1.049 130 K CA 1.058 57.403 56.287 0.097 0.000 0.945 130 K CB -0.189 32.387 32.500 0.126 0.000 0.724 130 K HN 0.217 nan 8.250 nan 0.000 0.440 131 A N 2.237 125.114 122.820 0.096 0.000 1.986 131 A HA -0.262 4.058 4.320 0.000 0.000 0.220 131 A C 1.900 179.523 177.584 0.066 0.000 1.171 131 A CA 2.144 54.220 52.037 0.066 0.000 0.640 131 A CB -0.521 18.517 19.000 0.063 0.000 0.811 131 A HN 0.441 nan 8.150 nan 0.000 0.451 132 K N -1.392 119.051 120.400 0.073 0.000 2.243 132 K HA 0.014 4.334 4.320 0.000 0.000 0.201 132 K C 1.856 178.497 176.600 0.069 0.000 1.051 132 K CA 0.798 57.127 56.287 0.070 0.000 0.970 132 K CB -0.101 32.436 32.500 0.062 0.000 0.755 132 K HN 0.103 nan 8.250 nan 0.000 0.465 133 K N 2.057 122.495 120.400 0.063 0.000 1.987 133 K HA -0.204 4.116 4.320 0.000 0.000 0.216 133 K C 1.799 178.438 176.600 0.065 0.000 1.051 133 K CA 2.558 58.879 56.287 0.057 0.000 0.942 133 K CB -0.476 32.056 32.500 0.053 0.000 0.722 133 K HN 0.583 nan 8.250 nan 0.000 0.444 134 D N 0.273 120.712 120.400 0.065 0.000 2.144 134 D HA -0.182 4.458 4.640 0.000 0.000 0.199 134 D C 2.105 178.472 176.300 0.112 0.000 0.984 134 D CA 0.782 54.825 54.000 0.072 0.000 0.834 134 D CB -0.452 40.375 40.800 0.045 0.000 0.955 134 D HN 0.052 nan 8.370 nan 0.000 0.465 135 L N 0.672 121.963 121.223 0.112 0.000 1.971 135 L HA -0.174 4.166 4.340 0.000 0.000 0.215 135 L C 2.174 179.159 176.870 0.193 0.000 1.072 135 L CA 1.950 56.893 54.840 0.172 0.000 0.758 135 L CB -0.576 41.564 42.059 0.135 0.000 0.889 135 L HN 0.070 nan 8.230 nan 0.000 0.433 136 E N -1.036 119.235 120.200 0.118 0.000 2.333 136 E HA -0.260 4.090 4.350 0.000 0.000 0.198 136 E C 1.887 178.538 176.600 0.086 0.000 1.007 136 E CA 0.912 57.362 56.400 0.083 0.000 0.845 136 E CB -0.052 29.679 29.700 0.053 0.000 0.766 136 E HN 0.569 nan 8.360 nan 0.000 0.507 137 E N -0.366 119.904 120.200 0.116 0.000 2.347 137 E HA -0.146 4.204 4.350 0.000 0.000 0.196 137 E C 1.337 178.043 176.600 0.178 0.000 1.008 137 E CA 0.531 56.999 56.400 0.113 0.000 0.852 137 E CB 0.049 29.809 29.700 0.100 0.000 0.783 137 E HN 0.328 nan 8.360 nan 0.000 0.505 138 W N 0.619 121.922 121.300 0.006 0.000 2.630 138 W HA 0.115 4.775 4.660 -0.000 0.000 0.271 138 W C 1.695 178.217 176.519 0.004 0.000 1.244 138 W CA 0.803 58.151 57.345 0.004 0.000 1.353 138 W CB -0.342 29.120 29.460 0.004 0.000 1.080 138 W HN -0.015 nan 8.180 nan 0.000 0.594 139 N N 0.376 118.992 118.700 -0.139 0.000 2.081 139 N HA -0.214 4.526 4.740 0.000 0.000 0.191 139 N C 1.785 177.174 175.510 -0.202 0.000 1.053 139 N CA 2.561 55.428 53.050 -0.304 0.000 0.846 139 N CB -0.896 37.494 38.487 -0.162 0.000 1.032 139 N HN 0.269 nan 8.380 nan 0.000 0.431 140 Q N 0.041 119.784 119.800 -0.094 0.000 2.047 140 Q HA -0.240 4.100 4.340 0.000 0.000 0.211 140 Q C 2.352 178.314 176.000 -0.064 0.000 1.005 140 Q CA 2.043 57.808 55.803 -0.063 0.000 0.866 140 Q CB -0.234 28.489 28.738 -0.024 0.000 0.938 140 Q HN 0.345 nan 8.270 nan 0.000 0.414 141 R N 0.007 120.484 120.500 -0.038 0.000 2.096 141 R HA -0.216 4.124 4.340 0.000 0.000 0.240 141 R C 2.444 178.712 176.300 -0.052 0.000 1.139 141 R CA 1.815 57.904 56.100 -0.018 0.000 0.952 141 R CB -0.037 30.284 30.300 0.036 0.000 0.854 141 R HN 0.343 nan 8.270 nan 0.000 0.436 142 Q N -0.089 119.632 119.800 -0.132 0.000 2.014 142 Q HA -0.196 4.144 4.340 0.000 0.000 0.207 142 Q C 2.173 178.103 176.000 -0.117 0.000 0.993 142 Q CA 2.216 57.921 55.803 -0.163 0.000 0.850 142 Q CB -0.348 28.165 28.738 -0.375 0.000 0.916 142 Q HN 0.345 nan 8.270 nan 0.000 0.417 143 S N 1.601 117.220 115.700 -0.134 0.000 2.422 143 S HA -0.270 4.200 4.470 0.000 0.000 0.248 143 S C 1.847 176.413 174.600 -0.057 0.000 1.069 143 S CA 2.195 60.339 58.200 -0.092 0.000 1.214 143 S CB -0.611 62.538 63.200 -0.086 0.000 1.122 143 S HN 0.462 nan 8.310 nan 0.000 0.432 144 E N 0.881 121.055 120.200 -0.045 0.000 2.077 144 E HA -0.142 4.208 4.350 0.000 0.000 0.193 144 E C 2.528 179.115 176.600 -0.021 0.000 0.989 144 E CA 1.030 57.413 56.400 -0.028 0.000 0.800 144 E CB -0.161 29.526 29.700 -0.021 0.000 0.746 144 E HN 0.378 nan 8.360 nan 0.000 0.452 145 Q N 0.460 120.248 119.800 -0.020 0.000 1.993 145 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 145 Q C 2.712 178.705 176.000 -0.012 0.000 0.984 145 Q CA 1.777 57.575 55.803 -0.009 0.000 0.837 145 Q CB -0.751 27.987 28.738 -0.000 0.000 0.902 145 Q HN 0.435 nan 8.270 nan 0.000 0.423 146 V N -0.512 119.390 119.914 -0.021 0.000 2.688 146 V HA -0.201 3.919 4.120 0.000 0.000 0.256 146 V C 2.001 178.083 176.094 -0.019 0.000 1.084 146 V CA 2.189 64.477 62.300 -0.019 0.000 1.103 146 V CB -0.392 31.411 31.823 -0.032 0.000 0.688 146 V HN 0.090 nan 8.190 nan 0.000 0.480 147 E N 0.962 121.149 120.200 -0.023 0.000 2.076 147 E HA -0.060 4.290 4.350 0.000 0.000 0.190 147 E C 2.223 178.815 176.600 -0.013 0.000 0.979 147 E CA 1.373 57.761 56.400 -0.020 0.000 0.807 147 E CB -0.344 29.343 29.700 -0.023 0.000 0.761 147 E HN 0.673 nan 8.360 nan 0.000 0.454 148 K N 0.090 120.484 120.400 -0.011 0.000 2.148 148 K HA -0.062 4.258 4.320 0.000 0.000 0.204 148 K C 1.831 178.428 176.600 -0.004 0.000 1.050 148 K CA 0.992 57.276 56.287 -0.006 0.000 0.942 148 K CB -0.110 32.388 32.500 -0.004 0.000 0.724 148 K HN 0.190 nan 8.250 nan 0.000 0.446 149 N N 0.672 119.369 118.700 -0.005 0.000 2.002 149 N HA -0.223 4.517 4.740 0.000 0.000 0.199 149 N C 1.559 177.067 175.510 -0.003 0.000 1.060 149 N CA 1.487 54.536 53.050 -0.002 0.000 0.867 149 N CB -0.091 38.395 38.487 -0.003 0.000 1.069 149 N HN 0.097 nan 8.380 nan 0.000 0.430 150 K N 1.034 121.431 120.400 -0.005 0.000 2.127 150 K HA -0.191 4.129 4.320 0.000 0.000 0.208 150 K C 2.260 178.858 176.600 -0.004 0.000 1.047 150 K CA 1.331 57.616 56.287 -0.005 0.000 0.927 150 K CB -0.594 31.902 32.500 -0.007 0.000 0.716 150 K HN 0.468 nan 8.250 nan 0.000 0.450 151 I N -0.134 120.433 120.570 -0.004 0.000 2.229 151 I HA -0.279 3.891 4.170 0.000 0.000 0.250 151 I C 0.312 176.427 176.117 -0.002 0.000 1.096 151 I CA 1.283 62.581 61.300 -0.004 0.000 1.358 151 I CB -0.400 37.597 38.000 -0.004 0.000 1.047 151 I HN -0.007 nan 8.210 nan 0.000 0.422 152 N N 1.718 120.418 118.700 -0.002 0.000 2.467 152 N HA 0.178 4.918 4.740 0.000 0.000 0.262 152 N C 0.052 175.561 175.510 -0.001 0.000 1.234 152 N CA 0.196 53.246 53.050 -0.001 0.000 0.952 152 N CB 0.289 38.777 38.487 0.000 0.000 1.158 152 N HN 0.374 nan 8.380 nan 0.000 0.463 153 N N -0.726 117.974 118.700 -0.000 0.000 2.818 153 N HA -0.199 4.541 4.740 0.000 0.000 0.250 153 N C -0.171 175.338 175.510 -0.001 0.000 1.108 153 N CA 0.348 53.398 53.050 -0.000 0.000 0.745 153 N CB -0.239 38.248 38.487 -0.000 0.000 1.104 153 N HN 0.526 nan 8.380 nan 0.000 0.557 154 R N -0.052 120.447 120.500 -0.001 0.000 2.637 154 R HA 0.173 4.513 4.340 0.000 0.000 0.262 154 R C 0.700 176.999 176.300 -0.002 0.000 0.959 154 R CA -0.010 56.089 56.100 -0.002 0.000 1.061 154 R CB 0.486 30.785 30.300 -0.002 0.000 1.610 154 R HN 0.170 nan 8.270 nan 0.000 0.548 155 I N -0.593 119.976 120.570 -0.001 0.000 3.555 155 I HA 0.496 4.666 4.170 0.000 0.000 0.343 155 I C -0.205 175.911 176.117 -0.001 0.000 1.426 155 I CA -0.417 60.882 61.300 -0.001 0.000 1.157 155 I CB -0.236 37.764 38.000 -0.001 0.000 1.526 155 I HN 0.091 nan 8.210 nan 0.000 0.461 156 A N 1.786 124.606 122.820 -0.001 0.000 3.215 156 A HA -0.157 4.163 4.320 0.000 0.000 0.263 156 A C 0.371 177.954 177.584 -0.000 0.000 1.303 156 A CA 0.331 52.368 52.037 -0.001 0.000 0.736 156 A CB -2.192 16.808 19.000 -0.000 0.000 1.063 156 A HN 0.714 nan 8.150 nan 0.000 0.402 157 D N 0.412 120.812 120.400 -0.000 0.000 5.309 157 D HA -0.019 4.621 4.640 0.000 0.000 0.182 157 D C 1.219 177.519 176.300 0.000 0.000 1.247 157 D CA 2.851 56.851 54.000 -0.000 0.000 0.736 157 D CB -1.005 39.795 40.800 -0.000 0.000 1.212 157 D HN 2.261 nan 8.370 nan 0.000 0.637 158 K N -0.065 120.335 120.400 0.000 0.000 2.948 158 K HA -0.199 4.122 4.320 0.000 0.000 0.253 158 K C 1.103 177.703 176.600 0.001 0.000 0.970 158 K CA 2.257 58.544 56.287 0.001 0.000 0.716 158 K CB -2.328 30.172 32.500 0.001 0.000 1.249 158 K HN 0.879 nan 8.250 nan 0.000 0.483 159 A N -2.809 120.011 122.820 0.001 0.000 2.287 159 A HA 0.679 4.999 4.320 0.000 0.000 0.214 159 A C 1.471 179.055 177.584 0.001 0.000 1.228 159 A CA 1.512 53.549 52.037 0.001 0.000 0.939 159 A CB 0.730 19.730 19.000 0.000 0.000 0.992 159 A HN 2.107 nan 8.150 nan 0.000 0.502 160 F N -3.170 116.780 119.950 0.000 0.000 2.991 160 F HA 0.414 4.941 4.527 0.000 0.000 0.315 160 F C 0.726 176.526 175.800 0.000 0.000 1.263 160 F CA 0.209 58.209 58.000 0.000 0.000 0.886 160 F CB -1.024 37.977 39.000 0.000 0.000 1.589 160 F HN 0.544 nan 8.300 nan 0.000 0.488 161 Y N -1.595 118.705 120.300 0.000 0.000 2.972 161 Y HA 0.417 4.967 4.550 0.000 0.000 0.211 161 Y C 2.111 178.011 175.900 0.001 0.000 0.969 161 Y CA 1.899 59.999 58.100 0.000 0.000 1.574 161 Y CB -1.163 37.297 38.460 0.000 0.000 1.364 161 Y HN 0.887 nan 8.280 nan 0.000 0.467 162 Q N 0.612 120.413 119.800 0.001 0.000 2.124 162 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 162 Q C 2.116 178.117 176.000 0.001 0.000 0.977 162 Q CA 3.403 59.206 55.803 0.001 0.000 0.850 162 Q CB -1.641 27.098 28.738 0.001 0.000 0.901 162 Q HN 1.178 nan 8.270 nan 0.000 0.429 163 Q N -0.499 119.302 119.800 0.001 0.000 2.084 163 Q HA 0.042 4.382 4.340 0.000 0.000 0.202 163 Q C 1.061 177.062 176.000 0.001 0.000 0.978 163 Q CA 2.236 58.040 55.803 0.001 0.000 0.844 163 Q CB -2.281 26.458 28.738 0.001 0.000 0.898 163 Q HN 0.671 nan 8.270 nan 0.000 0.426 164 P HA -0.092 nan 4.420 nan 0.000 0.217 164 P C 1.451 178.752 177.300 0.001 0.000 1.150 164 P CA 2.476 65.576 63.100 0.001 0.000 0.832 164 P CB -0.857 30.843 31.700 0.001 0.000 0.787 165 D N -0.803 119.597 120.400 0.001 0.000 2.117 165 D HA 0.031 4.671 4.640 0.000 0.000 0.197 165 D C 2.263 178.564 176.300 0.002 0.000 0.987 165 D CA 1.886 55.886 54.000 0.001 0.000 0.829 165 D CB -0.942 39.859 40.800 0.001 0.000 0.961 165 D HN 0.481 nan 8.370 nan 0.000 0.460 166 A N 0.358 123.179 122.820 0.002 0.000 1.898 166 A HA 0.181 4.501 4.320 0.000 0.000 0.216 166 A C 2.295 179.880 177.584 0.002 0.000 1.181 166 A CA 2.412 54.450 52.037 0.002 0.000 0.620 166 A CB -1.124 17.877 19.000 0.002 0.000 0.819 166 A HN 0.594 nan 8.150 nan 0.000 0.442 167 D N -0.754 119.647 120.400 0.002 0.000 2.219 167 D HA 0.137 4.777 4.640 0.000 0.000 0.205 167 D C 1.817 178.118 176.300 0.002 0.000 0.970 167 D CA 2.215 56.216 54.000 0.002 0.000 0.851 167 D CB -0.877 39.923 40.800 0.001 0.000 0.943 167 D HN 0.788 nan 8.370 nan 0.000 0.488 168 I N -0.119 120.452 120.570 0.002 0.000 2.584 168 I HA 0.453 4.623 4.170 0.000 0.000 0.255 168 I C 2.061 178.179 176.117 0.002 0.000 1.145 168 I CA 1.198 62.499 61.300 0.001 0.000 1.462 168 I CB -1.224 36.777 38.000 0.001 0.000 1.102 168 I HN 0.679 nan 8.210 nan 0.000 0.433 205 ? N 0.000 9999.000 9999.000 0.000 0.000 0.000 205 ? HA 0.000 9999.000 9999.000 0.000 0.000 0.000 205 ? CA 0.000 9999.000 9999.000 0.000 0.000 0.000 205 ? CB 0.000 9999.000 9999.000 0.000 0.000 0.000 205 ? HN 0.000 nan 9999.000 nan 0.000 0.000