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 3igm_1_B DATA FIRST_RESID 62 DATA SEQUENCE MSSGYPGVSW NKRMCAWLAF FYDGASRRSR TFHPKHFNMD KEKARLAAVE DATA SEQUENCE FMKTVENNGR KK 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 62 M HA 0.000 nan 4.480 nan 0.000 0.227 62 M C 0.000 176.375 176.300 0.125 0.000 1.140 62 M CA 0.000 55.353 55.300 0.089 0.000 0.988 62 M CB 0.000 32.656 32.600 0.093 0.000 1.302 63 S N -0.478 115.337 115.700 0.191 0.000 2.406 63 S HA -0.059 4.408 4.470 -0.004 0.000 0.228 63 S C 1.324 176.178 174.600 0.423 0.000 1.020 63 S CA 1.569 59.929 58.200 0.268 0.000 0.965 63 S CB -0.393 62.984 63.200 0.294 0.000 0.798 63 S HN 0.820 nan 8.310 nan 0.000 0.488 64 S N 0.231 116.155 115.700 0.373 0.000 2.499 64 S HA 0.470 4.938 4.470 -0.004 0.000 0.225 64 S C 1.728 176.347 174.600 0.032 0.000 1.050 64 S CA 0.576 58.844 58.200 0.114 0.000 0.928 64 S CB -0.614 62.620 63.200 0.057 0.000 0.803 64 S HN 1.525 nan 8.310 nan 0.000 0.506 65 G N 0.343 109.199 108.800 0.093 0.000 2.143 65 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.248 65 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.248 65 G C -0.257 174.719 174.900 0.126 0.000 0.991 65 G CA 0.548 45.693 45.100 0.075 0.000 0.689 65 G HN 0.765 nan 8.290 nan 0.000 0.522 66 Y N -0.092 120.196 120.300 -0.020 0.000 2.433 66 Y HA 0.535 5.082 4.550 -0.004 0.000 0.337 66 Y C -2.474 173.439 175.900 0.020 0.000 1.026 66 Y CA -2.372 55.714 58.100 -0.023 0.000 1.037 66 Y CB 2.217 40.632 38.460 -0.075 0.000 1.245 66 Y HN 0.010 nan 8.280 nan 0.000 0.443 67 P HA 0.160 nan 4.420 nan 0.000 0.260 67 P C 0.479 177.761 177.300 -0.029 0.000 1.185 67 P CA 2.163 65.115 63.100 -0.247 0.000 0.763 67 P CB 0.476 31.963 31.700 -0.356 0.000 0.776 68 G N 1.639 110.500 108.800 0.101 0.000 2.194 68 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.236 68 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.236 68 G C -0.070 175.026 174.900 0.328 0.000 0.987 68 G CA -0.219 45.013 45.100 0.220 0.000 0.635 68 G HN 0.523 nan 8.290 nan 0.000 0.520 69 V N 2.158 122.252 119.914 0.301 0.000 2.370 69 V HA 0.755 4.873 4.120 -0.004 0.000 0.283 69 V C 0.274 176.618 176.094 0.416 0.000 1.023 69 V CA 0.131 62.635 62.300 0.341 0.000 0.857 69 V CB 1.463 33.407 31.823 0.203 0.000 0.985 69 V HN 1.105 nan 8.190 nan 0.000 0.443 70 S N 3.757 119.780 115.700 0.540 0.000 2.546 70 S HA 0.507 4.975 4.470 -0.004 0.000 0.274 70 S C -1.088 173.832 174.600 0.534 0.000 1.121 70 S CA -0.792 57.725 58.200 0.529 0.000 0.887 70 S CB 1.707 65.088 63.200 0.301 0.000 1.094 70 S HN 0.790 nan 8.310 nan 0.000 0.474 71 W N 4.065 125.426 121.300 0.102 0.000 2.356 71 W HA 0.232 4.889 4.660 -0.005 0.000 0.311 71 W C -0.475 175.950 176.519 -0.158 0.000 1.328 71 W CA -0.107 57.034 57.345 -0.340 0.000 1.251 71 W CB 0.525 29.591 29.460 -0.656 0.000 1.280 71 W HN 0.790 nan 8.180 nan 0.000 0.524 72 N N 5.649 123.951 118.700 -0.664 0.000 2.439 72 N HA 0.031 4.768 4.740 -0.004 0.000 0.249 72 N C 0.776 175.795 175.510 -0.818 0.000 1.003 72 N CA 0.168 52.904 53.050 -0.525 0.000 0.942 72 N CB 1.008 39.283 38.487 -0.353 0.000 1.115 72 N HN 0.491 nan 8.380 nan 0.000 0.505 73 K N 2.719 122.845 120.400 -0.457 0.000 2.026 73 K HA -0.131 4.187 4.320 -0.004 0.000 0.208 73 K C 1.829 178.289 176.600 -0.234 0.000 1.048 73 K CA 1.024 57.141 56.287 -0.284 0.000 0.929 73 K CB 0.111 32.598 32.500 -0.021 0.000 0.713 73 K HN 0.480 nan 8.250 nan 0.000 0.439 74 R N 0.979 121.372 120.500 -0.177 0.000 2.096 74 R HA -0.139 4.199 4.340 -0.004 0.000 0.240 74 R C 2.092 178.296 176.300 -0.160 0.000 1.139 74 R CA 1.865 57.891 56.100 -0.123 0.000 0.952 74 R CB -0.100 30.148 30.300 -0.086 0.000 0.854 74 R HN 0.181 nan 8.270 nan 0.000 0.436 75 M N -0.950 118.493 119.600 -0.263 0.000 2.447 75 M HA -0.006 4.472 4.480 -0.004 0.000 0.264 75 M C 1.153 177.226 176.300 -0.379 0.000 1.095 75 M CA 0.395 55.544 55.300 -0.252 0.000 1.125 75 M CB 0.184 32.602 32.600 -0.303 0.000 1.389 75 M HN 0.375 nan 8.290 nan 0.000 0.459 76 C N 2.476 121.395 119.300 -0.636 0.000 4.209 76 C HA -0.038 4.420 4.460 -0.004 0.000 0.305 76 C C 0.355 174.649 174.990 -1.161 0.000 1.339 76 C CA 0.140 58.660 59.018 -0.830 0.000 2.062 76 C CB -2.286 25.183 27.740 -0.452 0.000 1.307 76 C HN 0.635 nan 8.230 nan 0.000 0.706 77 A N 0.885 122.728 122.820 -1.629 0.000 2.594 77 A HA 0.732 5.050 4.320 -0.004 0.000 0.295 77 A C -0.914 176.127 177.584 -0.905 0.000 1.071 77 A CA -0.481 50.909 52.037 -1.079 0.000 0.685 77 A CB 0.645 19.040 19.000 -1.009 0.000 1.285 77 A HN 0.876 nan 8.150 nan 0.000 0.405 78 W N 1.524 122.774 121.300 -0.084 0.000 2.287 78 W HA 0.564 5.222 4.660 -0.003 0.000 0.313 78 W C -0.164 176.406 176.519 0.084 0.000 1.267 78 W CA -0.123 57.304 57.345 0.137 0.000 1.201 78 W CB 0.786 30.390 29.460 0.241 0.000 1.196 78 W HN 0.420 nan 8.180 nan 0.000 0.536 79 L N 3.850 125.259 121.223 0.311 0.000 2.329 79 L HA 0.713 5.051 4.340 -0.004 0.000 0.279 79 L C 0.236 177.259 176.870 0.255 0.000 1.014 79 L CA -1.309 53.627 54.840 0.161 0.000 0.814 79 L CB 1.240 43.217 42.059 -0.136 0.000 1.257 79 L HN 0.493 nan 8.230 nan 0.000 0.424 80 A N 3.499 126.447 122.820 0.213 0.000 2.252 80 A HA 0.670 4.988 4.320 -0.004 0.000 0.309 80 A C -0.911 176.764 177.584 0.151 0.000 1.285 80 A CA -0.244 51.947 52.037 0.256 0.000 0.900 80 A CB -0.068 19.098 19.000 0.276 0.000 1.157 80 A HN 0.516 nan 8.150 nan 0.000 0.536 81 F N 2.607 122.696 119.950 0.232 0.000 2.408 81 F HA 0.635 5.160 4.527 -0.004 0.000 0.344 81 F C 0.049 175.948 175.800 0.164 0.000 1.112 81 F CA -0.104 57.961 58.000 0.108 0.000 1.096 81 F CB 1.312 40.303 39.000 -0.015 0.000 1.129 81 F HN 0.614 nan 8.300 nan 0.000 0.486 82 F N 0.775 120.734 119.950 0.016 0.000 2.645 82 F HA 0.628 5.152 4.527 -0.004 0.000 0.310 82 F C -2.015 173.704 175.800 -0.134 0.000 1.102 82 F CA -1.830 56.171 58.000 0.001 0.000 0.952 82 F CB 0.904 39.935 39.000 0.052 0.000 1.326 82 F HN 0.204 nan 8.300 nan 0.000 0.456 83 Y N 0.960 121.353 120.300 0.155 0.000 2.313 83 Y HA 0.359 4.907 4.550 -0.003 0.000 0.332 83 Y C -0.218 175.760 175.900 0.131 0.000 1.071 83 Y CA -0.162 57.967 58.100 0.049 0.000 1.169 83 Y CB 0.996 39.494 38.460 0.063 0.000 1.192 83 Y HN 0.603 nan 8.280 nan 0.000 0.487 84 D N 2.879 123.377 120.400 0.164 0.000 2.462 84 D HA 0.388 5.025 4.640 -0.004 0.000 0.249 84 D C 0.674 177.059 176.300 0.141 0.000 1.117 84 D CA 0.665 54.775 54.000 0.182 0.000 0.900 84 D CB 0.208 41.088 40.800 0.133 0.000 1.039 84 D HN 0.809 nan 8.370 nan 0.000 0.516 85 G N 3.222 112.108 108.800 0.144 0.000 2.565 85 G HA2 -0.335 3.623 3.960 -0.004 0.000 0.295 85 G HA3 -0.335 3.623 3.960 -0.004 0.000 0.295 85 G C 1.121 176.091 174.900 0.117 0.000 1.165 85 G CA 0.810 45.970 45.100 0.101 0.000 0.977 85 G HN 0.978 nan 8.290 nan 0.000 0.546 86 A N -0.340 122.536 122.820 0.094 0.000 2.081 86 A HA 0.561 4.879 4.320 -0.004 0.000 0.214 86 A C 1.590 179.295 177.584 0.202 0.000 1.158 86 A CA 1.771 53.872 52.037 0.106 0.000 0.724 86 A CB -0.174 18.858 19.000 0.053 0.000 0.826 86 A HN 1.454 nan 8.150 nan 0.000 0.463 87 S N 0.876 116.658 115.700 0.136 0.000 2.455 87 S HA 0.303 4.771 4.470 -0.004 0.000 0.278 87 S C 0.183 174.760 174.600 -0.038 0.000 1.216 87 S CA -0.445 57.789 58.200 0.058 0.000 1.055 87 S CB 0.636 63.837 63.200 0.003 0.000 0.939 87 S HN 0.504 nan 8.310 nan 0.000 0.494 88 R N 3.010 123.436 120.500 -0.124 0.000 2.389 88 R HA 0.321 4.659 4.340 -0.004 0.000 0.295 88 R C -0.087 175.993 176.300 -0.368 0.000 1.075 88 R CA -0.013 55.832 56.100 -0.425 0.000 1.005 88 R CB 0.410 30.470 30.300 -0.401 0.000 0.987 88 R HN 0.635 nan 8.270 nan 0.000 0.452 89 R N 1.148 121.275 120.500 -0.622 0.000 2.855 89 R HA 0.411 4.749 4.340 -0.004 0.000 0.266 89 R C -1.174 174.698 176.300 -0.713 0.000 1.034 89 R CA -0.894 54.794 56.100 -0.687 0.000 0.944 89 R CB 2.328 32.046 30.300 -0.970 0.000 1.219 89 R HN 0.779 nan 8.270 nan 0.000 0.474 90 S N 0.423 115.830 115.700 -0.487 0.000 2.546 90 S HA 0.674 5.142 4.470 -0.004 0.000 0.274 90 S C -1.229 173.298 174.600 -0.121 0.000 1.121 90 S CA -1.015 56.883 58.200 -0.504 0.000 0.887 90 S CB 2.528 65.055 63.200 -1.121 0.000 1.094 90 S HN 0.572 nan 8.310 nan 0.000 0.474 91 R N 0.905 121.389 120.500 -0.027 0.000 2.534 91 R HA 0.635 4.973 4.340 -0.004 0.000 0.301 91 R C -1.078 175.122 176.300 -0.168 0.000 0.961 91 R CA -0.052 56.010 56.100 -0.064 0.000 0.871 91 R CB 1.599 31.912 30.300 0.022 0.000 1.170 91 R HN 0.776 nan 8.270 nan 0.000 0.446 92 T N 5.186 119.544 114.554 -0.327 0.000 2.806 92 T HA 0.426 4.774 4.350 -0.004 0.000 0.290 92 T C -0.871 173.525 174.700 -0.508 0.000 0.966 92 T CA 0.172 62.086 62.100 -0.310 0.000 1.060 92 T CB 0.205 68.908 68.868 -0.275 0.000 0.927 92 T HN 0.363 nan 8.240 nan 0.000 0.485 93 F N 3.255 123.152 119.950 -0.088 0.000 2.552 93 F HA 0.280 4.805 4.527 -0.004 0.000 0.369 93 F C 0.902 176.704 175.800 0.003 0.000 1.112 93 F CA -1.029 56.983 58.000 0.020 0.000 1.129 93 F CB 0.705 39.775 39.000 0.117 0.000 1.360 93 F HN 0.534 nan 8.300 nan 0.000 0.473 94 H N 2.441 121.593 119.070 0.136 0.000 2.629 94 H HA 0.179 4.734 4.556 -0.002 0.000 0.357 94 H C -2.027 173.415 175.328 0.190 0.000 1.121 94 H CA -1.398 54.692 56.048 0.069 0.000 1.406 94 H CB 0.843 30.605 29.762 -0.000 0.000 1.456 94 H HN 0.240 nan 8.280 nan 0.000 0.579 95 P HA -0.090 nan 4.420 nan 0.000 0.263 95 P C -0.140 177.338 177.300 0.297 0.000 1.175 95 P CA 0.167 63.471 63.100 0.341 0.000 0.761 95 P CB 0.528 32.445 31.700 0.361 0.000 0.794 96 K N 3.317 123.841 120.400 0.208 0.000 2.524 96 K HA -0.064 4.253 4.320 -0.004 0.000 0.279 96 K C 0.809 177.472 176.600 0.106 0.000 0.993 96 K CA 0.504 56.812 56.287 0.035 0.000 1.030 96 K CB -0.431 32.065 32.500 -0.006 0.000 0.891 96 K HN 0.674 nan 8.250 nan 0.000 0.488 97 H N 0.691 119.857 119.070 0.159 0.000 2.820 97 H HA -0.211 4.343 4.556 -0.004 0.000 0.295 97 H C 0.987 176.396 175.328 0.136 0.000 1.187 97 H CA 0.770 56.887 56.048 0.116 0.000 1.144 97 H CB -1.969 27.839 29.762 0.076 0.000 1.354 97 H HN 0.666 nan 8.280 nan 0.000 0.395 98 F N 2.303 122.323 119.950 0.117 0.000 2.095 98 F HA -0.198 4.329 4.527 0.000 0.000 0.298 98 F C 1.908 177.744 175.800 0.059 0.000 1.104 98 F CA 1.976 60.036 58.000 0.100 0.000 1.232 98 F CB -0.008 39.054 39.000 0.102 0.000 0.987 98 F HN 0.091 nan 8.300 nan 0.000 0.475 99 N N 0.560 119.256 118.700 -0.007 0.000 2.043 99 N HA -0.236 4.502 4.740 -0.004 0.000 0.193 99 N C 2.067 177.503 175.510 -0.123 0.000 1.037 99 N CA 2.065 55.051 53.050 -0.107 0.000 0.851 99 N CB -0.737 37.740 38.487 -0.015 0.000 1.027 99 N HN 0.359 nan 8.380 nan 0.000 0.422 100 M N 0.908 120.491 119.600 -0.029 0.000 2.110 100 M HA -0.198 4.280 4.480 -0.004 0.000 0.257 100 M C 1.215 177.473 176.300 -0.070 0.000 1.071 100 M CA 1.679 56.965 55.300 -0.022 0.000 1.096 100 M CB -0.522 32.099 32.600 0.035 0.000 1.300 100 M HN 0.035 nan 8.290 nan 0.000 0.411 101 D N -0.167 120.187 120.400 -0.076 0.000 2.183 101 D HA -0.102 4.536 4.640 -0.004 0.000 0.203 101 D C 1.852 178.045 176.300 -0.178 0.000 0.969 101 D CA 1.010 54.956 54.000 -0.090 0.000 0.842 101 D CB -0.255 40.534 40.800 -0.019 0.000 0.957 101 D HN 0.354 nan 8.370 nan 0.000 0.484 102 K N 0.677 120.861 120.400 -0.360 0.000 2.025 102 K HA -0.176 4.142 4.320 -0.004 0.000 0.207 102 K C 1.909 178.388 176.600 -0.201 0.000 1.049 102 K CA 1.067 57.116 56.287 -0.397 0.000 0.933 102 K CB 0.164 32.223 32.500 -0.736 0.000 0.714 102 K HN -0.180 nan 8.250 nan 0.000 0.438 103 E N 1.338 121.439 120.200 -0.165 0.000 2.077 103 E HA -0.167 4.181 4.350 -0.004 0.000 0.193 103 E C 1.571 178.133 176.600 -0.063 0.000 0.989 103 E CA 1.697 58.042 56.400 -0.092 0.000 0.800 103 E CB 0.070 29.727 29.700 -0.072 0.000 0.746 103 E HN 0.233 nan 8.360 nan 0.000 0.452 104 K N -0.371 119.990 120.400 -0.064 0.000 2.097 104 K HA -0.011 4.306 4.320 -0.004 0.000 0.205 104 K C 2.081 178.660 176.600 -0.034 0.000 1.050 104 K CA 1.048 57.310 56.287 -0.042 0.000 0.938 104 K CB -0.167 32.310 32.500 -0.039 0.000 0.718 104 K HN 0.190 nan 8.250 nan 0.000 0.442 105 A N 1.351 124.142 122.820 -0.049 0.000 1.930 105 A HA -0.166 4.152 4.320 -0.004 0.000 0.217 105 A C 2.069 179.642 177.584 -0.019 0.000 1.175 105 A CA 1.261 53.277 52.037 -0.034 0.000 0.627 105 A CB -0.378 18.595 19.000 -0.045 0.000 0.815 105 A HN 0.192 nan 8.150 nan 0.000 0.443 106 R N -0.363 120.120 120.500 -0.028 0.000 2.075 106 R HA -0.047 4.290 4.340 -0.004 0.000 0.232 106 R C 1.978 178.280 176.300 0.004 0.000 1.126 106 R CA 1.413 57.506 56.100 -0.011 0.000 0.963 106 R CB -0.378 29.909 30.300 -0.022 0.000 0.858 106 R HN 0.538 nan 8.270 nan 0.000 0.435 107 L N 0.157 121.378 121.223 -0.003 0.000 2.017 107 L HA -0.145 4.192 4.340 -0.004 0.000 0.208 107 L C 2.746 179.629 176.870 0.023 0.000 1.073 107 L CA 1.420 56.264 54.840 0.006 0.000 0.745 107 L CB -0.650 41.408 42.059 -0.002 0.000 0.894 107 L HN 0.280 nan 8.230 nan 0.000 0.432 108 A N 0.063 122.895 122.820 0.021 0.000 1.948 108 A HA -0.224 4.094 4.320 -0.004 0.000 0.220 108 A C 2.495 180.125 177.584 0.077 0.000 1.177 108 A CA 2.013 54.073 52.037 0.038 0.000 0.636 108 A CB -0.729 18.281 19.000 0.016 0.000 0.815 108 A HN 0.440 nan 8.150 nan 0.000 0.449 109 A N -0.922 121.939 122.820 0.068 0.000 1.929 109 A HA 0.110 4.427 4.320 -0.004 0.000 0.216 109 A C 2.204 179.869 177.584 0.135 0.000 1.176 109 A CA 1.516 53.620 52.037 0.111 0.000 0.628 109 A CB -0.710 18.332 19.000 0.069 0.000 0.816 109 A HN 0.354 nan 8.150 nan 0.000 0.444 110 V N 0.025 119.984 119.914 0.076 0.000 2.358 110 V HA -0.245 3.873 4.120 -0.004 0.000 0.246 110 V C 2.394 178.514 176.094 0.043 0.000 1.047 110 V CA 2.222 64.551 62.300 0.049 0.000 1.035 110 V CB -0.756 31.082 31.823 0.025 0.000 0.658 110 V HN 0.627 nan 8.190 nan 0.000 0.452 111 E N -0.558 119.676 120.200 0.058 0.000 2.058 111 E HA -0.267 4.081 4.350 -0.004 0.000 0.194 111 E C 2.016 178.657 176.600 0.069 0.000 0.997 111 E CA 1.790 58.221 56.400 0.051 0.000 0.801 111 E CB -0.241 29.495 29.700 0.059 0.000 0.746 111 E HN 0.629 nan 8.360 nan 0.000 0.450 112 F N 0.908 120.857 119.950 -0.003 0.000 2.146 112 F HA -0.192 4.333 4.527 -0.004 0.000 0.298 112 F C 2.257 178.056 175.800 -0.001 0.000 1.096 112 F CA 1.294 59.293 58.000 -0.002 0.000 1.275 112 F CB -0.152 38.848 39.000 -0.001 0.000 1.008 112 F HN -0.003 nan 8.300 nan 0.000 0.480 113 M N 1.135 120.667 119.600 -0.114 0.000 2.108 113 M HA -0.206 4.272 4.480 -0.004 0.000 0.261 113 M C 1.953 178.117 176.300 -0.226 0.000 1.066 113 M CA 1.859 57.046 55.300 -0.189 0.000 1.107 113 M CB -0.643 31.946 32.600 -0.019 0.000 1.356 113 M HN 0.088 nan 8.290 nan 0.000 0.406 114 K N -1.477 118.834 120.400 -0.148 0.000 2.148 114 K HA -0.085 4.233 4.320 -0.004 0.000 0.204 114 K C 1.831 178.340 176.600 -0.151 0.000 1.050 114 K CA 1.709 57.927 56.287 -0.115 0.000 0.942 114 K CB -0.428 32.035 32.500 -0.063 0.000 0.724 114 K HN 0.374 nan 8.250 nan 0.000 0.446 115 T N 0.593 115.018 114.554 -0.215 0.000 2.849 115 T HA -0.093 4.255 4.350 -0.004 0.000 0.270 115 T C 1.430 175.974 174.700 -0.260 0.000 1.066 115 T CA 0.946 62.914 62.100 -0.220 0.000 1.130 115 T CB 0.098 68.822 68.868 -0.240 0.000 0.864 115 T HN -0.010 nan 8.240 nan 0.000 0.481 116 V N 1.201 120.895 119.914 -0.366 0.000 3.121 116 V HA 0.244 4.362 4.120 -0.004 0.000 0.344 116 V C 0.126 176.114 176.094 -0.176 0.000 1.390 116 V CA -0.096 62.023 62.300 -0.301 0.000 1.177 116 V CB -0.058 31.482 31.823 -0.473 0.000 1.163 116 V HN 0.341 nan 8.190 nan 0.000 0.484 117 E N 2.464 122.580 120.200 -0.140 0.000 2.122 117 E HA 0.258 4.606 4.350 -0.004 0.000 0.288 117 E C -0.266 176.296 176.600 -0.064 0.000 1.260 117 E CA -0.153 56.195 56.400 -0.088 0.000 1.344 117 E CB 0.036 29.691 29.700 -0.075 0.000 1.337 117 E HN 0.904 nan 8.360 nan 0.000 0.484 118 N N -1.133 117.533 118.700 -0.058 0.000 2.934 118 N HA 0.083 4.820 4.740 -0.004 0.000 0.253 118 N C -0.183 175.308 175.510 -0.031 0.000 1.466 118 N CA -0.998 52.028 53.050 -0.041 0.000 0.858 118 N CB 0.468 38.931 38.487 -0.041 0.000 1.459 118 N HN 0.047 nan 8.380 nan 0.000 0.532 119 N N -1.747 116.939 118.700 -0.023 0.000 2.236 119 N HA 0.155 4.893 4.740 -0.004 0.000 0.196 119 N C 0.443 175.946 175.510 -0.012 0.000 1.114 119 N CA -0.697 52.343 53.050 -0.016 0.000 0.859 119 N CB 0.464 38.943 38.487 -0.012 0.000 0.982 119 N HN 0.541 nan 8.380 nan 0.000 0.493 120 G N 0.874 109.665 108.800 -0.014 0.000 2.634 120 G HA2 0.191 4.148 3.960 -0.004 0.000 0.255 120 G HA3 0.191 4.148 3.960 -0.004 0.000 0.255 120 G C 0.093 174.988 174.900 -0.008 0.000 1.205 120 G CA -0.563 44.531 45.100 -0.010 0.000 0.884 120 G HN 0.090 nan 8.290 nan 0.000 0.549 121 R N -0.045 120.454 120.500 -0.003 0.000 2.694 121 R HA 0.247 4.585 4.340 -0.004 0.000 0.268 121 R C -0.032 176.270 176.300 0.004 0.000 1.061 121 R CA -0.204 55.897 56.100 0.002 0.000 1.133 121 R CB 0.864 31.167 30.300 0.005 0.000 1.020 121 R HN 0.351 nan 8.270 nan 0.000 0.475 122 K N 1.283 121.690 120.400 0.011 0.000 2.210 122 K HA 0.330 4.648 4.320 -0.004 0.000 0.236 122 K C 0.424 177.042 176.600 0.029 0.000 1.016 122 K CA -0.486 55.812 56.287 0.019 0.000 0.913 122 K CB 0.776 33.295 32.500 0.032 0.000 1.141 122 K HN 0.235 nan 8.250 nan 0.000 0.462 123 K N 0.000 120.425 120.400 0.042 0.000 0.000 123 K HA 0.000 4.318 4.320 -0.004 0.000 0.000 123 K CA 0.000 56.314 56.287 0.045 0.000 0.000 123 K CB 0.000 32.532 32.500 0.054 0.000 0.000 123 K HN 0.000 nan 8.250 nan 0.000 0.000