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 3ogi_1_B DATA FIRST_RESID 5 DATA SEQUENCE FXTDPHAXRD XAGRFEVHAQ TVEDEARRXW ASAQNISXXX XSGXAEATSL DATA SEQUENCE DTXAQXNQAF RNIVNXLHGV RDGLVRDANN YEQQEQASQQ ILS 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.757 175.800 -0.072 0.000 0.967 5 F CA 0.000 57.971 58.000 -0.049 0.000 1.383 5 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 8 D N 2.784 122.937 120.400 -0.411 0.000 2.412 8 D HA 0.399 5.040 4.640 0.000 0.000 0.224 8 D C -1.179 174.973 176.300 -0.247 0.000 1.093 8 D CA -2.097 51.684 54.000 -0.366 0.000 0.850 8 D CB 2.161 42.718 40.800 -0.405 0.000 1.046 8 D HN 0.167 nan 8.370 nan 0.000 0.507 9 P HA -0.155 nan 4.420 nan 0.000 0.217 9 P C 1.409 178.713 177.300 0.007 0.000 1.151 9 P CA 0.867 63.919 63.100 -0.080 0.000 0.828 9 P CB 0.156 31.865 31.700 0.015 0.000 0.788 10 H N 0.527 119.562 119.070 -0.059 0.000 2.457 10 H HA 0.025 4.582 4.556 0.001 0.000 0.297 10 H C 0.818 176.144 175.328 -0.003 0.000 1.092 10 H CA 0.763 56.796 56.048 -0.024 0.000 1.309 10 H CB 0.009 29.753 29.762 -0.030 0.000 1.382 10 H HN 0.016 nan 8.280 nan 0.000 0.535 17 G N 0.645 109.491 108.800 0.077 0.000 2.446 17 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 17 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 17 G C 1.528 176.442 174.900 0.023 0.000 1.168 17 G CA 1.293 46.415 45.100 0.037 0.000 0.771 17 G HN 0.524 nan 8.290 nan 0.000 0.551 18 R N -0.573 119.938 120.500 0.018 0.000 2.083 18 R HA -0.045 4.296 4.340 0.000 0.000 0.237 18 R C 2.416 178.601 176.300 -0.191 0.000 1.137 18 R CA 1.466 57.486 56.100 -0.133 0.000 0.951 18 R CB -0.624 29.603 30.300 -0.122 0.000 0.851 18 R HN 0.416 nan 8.270 nan 0.000 0.434 19 F N 1.023 120.987 119.950 0.024 0.000 2.216 19 F HA -0.181 4.346 4.527 0.000 0.000 0.300 19 F C 2.592 178.442 175.800 0.084 0.000 1.085 19 F CA 1.367 59.444 58.000 0.127 0.000 1.326 19 F CB -0.208 38.866 39.000 0.123 0.000 1.027 19 F HN 0.064 nan 8.300 nan 0.000 0.497 20 E N 0.595 120.922 120.200 0.211 0.000 2.085 20 E HA -0.167 4.183 4.350 0.000 0.000 0.194 20 E C 2.134 178.774 176.600 0.067 0.000 0.994 20 E CA 1.517 58.009 56.400 0.154 0.000 0.801 20 E CB -0.557 29.209 29.700 0.111 0.000 0.743 20 E HN 0.161 nan 8.360 nan 0.000 0.453 21 V N 1.096 120.987 119.914 -0.040 0.000 2.295 21 V HA -0.282 3.839 4.120 0.000 0.000 0.246 21 V C 2.305 178.338 176.094 -0.102 0.000 1.049 21 V CA 2.193 64.427 62.300 -0.110 0.000 1.024 21 V CB -0.790 30.906 31.823 -0.211 0.000 0.648 21 V HN 0.446 nan 8.190 nan 0.000 0.447 22 H N 0.308 119.347 119.070 -0.052 0.000 2.353 22 H HA -0.135 4.421 4.556 0.000 0.000 0.298 22 H C 2.367 177.681 175.328 -0.025 0.000 1.103 22 H CA 1.821 57.828 56.048 -0.069 0.000 1.293 22 H CB -0.634 29.035 29.762 -0.155 0.000 1.372 22 H HN 0.471 nan 8.280 nan 0.000 0.501 23 A N 1.037 123.927 122.820 0.116 0.000 1.902 23 A HA -0.197 4.123 4.320 0.000 0.000 0.217 23 A C 2.409 180.009 177.584 0.025 0.000 1.181 23 A CA 1.581 53.630 52.037 0.020 0.000 0.623 23 A CB -0.511 18.459 19.000 -0.050 0.000 0.818 23 A HN 0.456 nan 8.150 nan 0.000 0.443 24 Q N -0.936 118.893 119.800 0.048 0.000 2.124 24 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 24 Q C 2.093 178.102 176.000 0.015 0.000 0.977 24 Q CA 1.869 57.691 55.803 0.032 0.000 0.850 24 Q CB -0.334 28.420 28.738 0.026 0.000 0.901 24 Q HN 0.681 nan 8.270 nan 0.000 0.429 25 T N 0.174 114.744 114.554 0.026 0.000 2.857 25 T HA -0.070 4.280 4.350 0.000 0.000 0.266 25 T C 2.003 176.719 174.700 0.027 0.000 1.048 25 T CA 1.004 63.120 62.100 0.028 0.000 1.139 25 T CB -0.063 68.837 68.868 0.052 0.000 0.874 25 T HN 0.041 nan 8.240 nan 0.000 0.455 26 V N 1.598 121.538 119.914 0.043 0.000 2.358 26 V HA -0.135 3.985 4.120 0.000 0.000 0.246 26 V C 2.447 178.514 176.094 -0.046 0.000 1.047 26 V CA 1.558 63.891 62.300 0.056 0.000 1.035 26 V CB -0.603 31.288 31.823 0.114 0.000 0.658 26 V HN 0.522 nan 8.190 nan 0.000 0.452 27 E N 0.176 120.348 120.200 -0.048 0.000 2.085 27 E HA -0.257 4.093 4.350 0.000 0.000 0.194 27 E C 1.923 178.446 176.600 -0.129 0.000 0.994 27 E CA 1.621 57.963 56.400 -0.096 0.000 0.801 27 E CB -0.208 29.468 29.700 -0.041 0.000 0.743 27 E HN 0.602 nan 8.360 nan 0.000 0.453 28 D N 0.482 120.835 120.400 -0.078 0.000 2.178 28 D HA -0.115 4.525 4.640 0.000 0.000 0.202 28 D C 1.667 177.912 176.300 -0.092 0.000 0.974 28 D CA 0.866 54.825 54.000 -0.069 0.000 0.841 28 D CB -0.112 40.668 40.800 -0.032 0.000 0.953 28 D HN 0.282 nan 8.370 nan 0.000 0.478 29 E N 0.743 120.881 120.200 -0.103 0.000 2.072 29 E HA -0.053 4.297 4.350 0.000 0.000 0.190 29 E C 2.134 178.561 176.600 -0.289 0.000 0.982 29 E CA 0.808 57.147 56.400 -0.101 0.000 0.803 29 E CB -0.008 29.695 29.700 0.006 0.000 0.755 29 E HN 0.163 nan 8.360 nan 0.000 0.453 30 A N 1.858 124.287 122.820 -0.652 0.000 1.908 30 A HA -0.240 4.081 4.320 0.000 0.000 0.218 30 A C 2.137 179.480 177.584 -0.402 0.000 1.181 30 A CA 1.771 53.119 52.037 -1.148 0.000 0.627 30 A CB -0.526 17.645 19.000 -1.382 0.000 0.818 30 A HN 0.119 nan 8.150 nan 0.000 0.445 31 R N -0.852 119.508 120.500 -0.233 0.000 2.092 31 R HA -0.085 4.256 4.340 0.000 0.000 0.231 31 R C 0.900 177.221 176.300 0.035 0.000 1.119 31 R CA 0.531 56.587 56.100 -0.074 0.000 0.970 31 R CB -0.121 30.129 30.300 -0.084 0.000 0.864 31 R HN 0.308 nan 8.270 nan 0.000 0.440 35 A N 1.668 124.554 122.820 0.111 0.000 1.892 35 A HA -0.203 4.117 4.320 0.000 0.000 0.218 35 A C 1.975 179.495 177.584 -0.107 0.000 1.188 35 A CA 3.072 55.105 52.037 -0.008 0.000 0.631 35 A CB -1.323 17.735 19.000 0.097 0.000 0.822 35 A HN 0.307 nan 8.150 nan 0.000 0.447 36 S N -0.804 114.864 115.700 -0.053 0.000 2.370 36 S HA -0.067 4.404 4.470 0.000 0.000 0.226 36 S C 2.277 176.816 174.600 -0.102 0.000 1.033 36 S CA 1.323 59.490 58.200 -0.055 0.000 1.011 36 S CB -0.466 62.725 63.200 -0.014 0.000 0.852 36 S HN 0.822 nan 8.310 nan 0.000 0.457 37 A N 1.274 124.007 122.820 -0.145 0.000 1.883 37 A HA -0.159 4.161 4.320 0.000 0.000 0.217 37 A C 2.142 179.571 177.584 -0.258 0.000 1.186 37 A CA 1.376 53.303 52.037 -0.184 0.000 0.624 37 A CB -0.643 18.232 19.000 -0.208 0.000 0.822 37 A HN 0.431 nan 8.150 nan 0.000 0.444 38 Q N -1.023 118.534 119.800 -0.405 0.000 2.096 38 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 38 Q C 0.278 176.161 176.000 -0.194 0.000 0.982 38 Q CA 1.177 56.761 55.803 -0.366 0.000 0.850 38 Q CB -0.501 27.965 28.738 -0.453 0.000 0.901 38 Q HN 0.767 nan 8.270 nan 0.000 0.422 39 N N -0.174 118.435 118.700 -0.150 0.000 2.573 39 N HA -0.179 4.561 4.740 0.000 0.000 0.275 39 N C -1.501 173.970 175.510 -0.064 0.000 1.208 39 N CA 0.393 53.391 53.050 -0.087 0.000 0.688 39 N CB -1.229 37.213 38.487 -0.075 0.000 0.882 39 N HN 0.234 nan 8.380 nan 0.000 0.548 40 I N -0.310 120.231 120.570 -0.049 0.000 3.074 40 I HA 0.482 4.652 4.170 0.000 0.000 0.310 40 I C 0.765 176.873 176.117 -0.015 0.000 1.153 40 I CA -0.949 60.334 61.300 -0.029 0.000 0.993 40 I CB 2.081 40.066 38.000 -0.025 0.000 1.237 40 I HN 0.388 nan 8.210 nan 0.000 0.443 50 E N 0.406 120.588 120.200 -0.030 0.000 2.481 50 E HA 0.311 4.661 4.350 0.000 0.000 0.198 50 E C 1.326 177.906 176.600 -0.033 0.000 1.027 50 E CA 0.452 56.836 56.400 -0.027 0.000 0.900 50 E CB 0.693 30.380 29.700 -0.022 0.000 0.993 50 E HN 0.802 nan 8.360 nan 0.000 0.482 51 A N 1.156 123.949 122.820 -0.045 0.000 2.311 51 A HA 0.151 4.471 4.320 0.000 0.000 0.269 51 A C 0.718 178.267 177.584 -0.058 0.000 1.514 51 A CA -0.099 51.904 52.037 -0.057 0.000 0.827 51 A CB -0.151 18.801 19.000 -0.081 0.000 1.358 51 A HN 0.036 nan 8.150 nan 0.000 0.549 52 T N 0.918 115.428 114.554 -0.074 0.000 2.919 52 T HA 0.355 4.705 4.350 0.000 0.000 0.302 52 T C 0.679 175.342 174.700 -0.061 0.000 1.031 52 T CA 0.453 62.515 62.100 -0.063 0.000 1.127 52 T CB 0.497 69.324 68.868 -0.068 0.000 0.952 52 T HN 0.794 nan 8.240 nan 0.000 0.540 53 S N 2.367 118.044 115.700 -0.038 0.000 2.576 53 S HA 0.097 4.567 4.470 0.000 0.000 0.272 53 S C 1.377 175.963 174.600 -0.022 0.000 1.352 53 S CA -0.846 57.338 58.200 -0.027 0.000 1.021 53 S CB 0.180 63.371 63.200 -0.014 0.000 0.887 53 S HN 0.615 nan 8.310 nan 0.000 0.542 54 L N 2.213 123.429 121.223 -0.011 0.000 2.156 54 L HA 0.016 4.356 4.340 0.000 0.000 0.208 54 L C 1.834 178.717 176.870 0.022 0.000 1.095 54 L CA 2.189 57.032 54.840 0.004 0.000 0.770 54 L CB -1.431 40.634 42.059 0.010 0.000 0.914 54 L HN 0.916 nan 8.230 nan 0.000 0.439 55 D N -0.859 119.550 120.400 0.016 0.000 2.194 55 D HA -0.091 4.549 4.640 0.000 0.000 0.204 55 D C 1.270 177.585 176.300 0.024 0.000 0.964 55 D CA 0.763 54.776 54.000 0.022 0.000 0.846 55 D CB 0.274 41.083 40.800 0.014 0.000 0.962 55 D HN 0.419 nan 8.370 nan 0.000 0.490 62 Q N 1.259 121.124 119.800 0.109 0.000 2.079 62 Q HA 0.095 4.435 4.340 0.000 0.000 0.200 62 Q C 1.886 177.910 176.000 0.040 0.000 0.974 62 Q CA 1.725 57.567 55.803 0.065 0.000 0.840 62 Q CB -0.041 28.721 28.738 0.040 0.000 0.898 62 Q HN 0.493 nan 8.270 nan 0.000 0.430 63 A N 0.144 122.957 122.820 -0.011 0.000 1.877 63 A HA -0.177 4.143 4.320 0.000 0.000 0.216 63 A C 1.833 179.367 177.584 -0.083 0.000 1.186 63 A CA 1.206 53.184 52.037 -0.097 0.000 0.620 63 A CB -0.877 17.994 19.000 -0.215 0.000 0.822 63 A HN 0.323 nan 8.150 nan 0.000 0.443 64 F N -0.302 119.659 119.950 0.017 0.000 2.095 64 F HA -0.130 4.397 4.527 0.001 0.000 0.298 64 F C 2.495 178.294 175.800 -0.002 0.000 1.104 64 F CA 1.785 59.791 58.000 0.010 0.000 1.232 64 F CB -0.516 38.498 39.000 0.023 0.000 0.987 64 F HN 0.147 nan 8.300 nan 0.000 0.475 65 R N 0.258 120.875 120.500 0.196 0.000 2.081 65 R HA -0.168 4.172 4.340 0.000 0.000 0.235 65 R C 2.099 178.439 176.300 0.067 0.000 1.131 65 R CA 1.497 57.661 56.100 0.106 0.000 0.960 65 R CB -0.251 30.097 30.300 0.080 0.000 0.856 65 R HN 0.226 nan 8.270 nan 0.000 0.436 66 N N 0.760 119.490 118.700 0.050 0.000 2.043 66 N HA -0.195 4.546 4.740 0.000 0.000 0.193 66 N C 1.849 177.372 175.510 0.022 0.000 1.037 66 N CA 1.568 54.634 53.050 0.027 0.000 0.851 66 N CB -0.373 38.119 38.487 0.008 0.000 1.027 66 N HN 0.240 nan 8.380 nan 0.000 0.422 67 I N 0.557 121.141 120.570 0.024 0.000 2.151 67 I HA -0.260 3.911 4.170 0.000 0.000 0.243 67 I C 2.113 178.235 176.117 0.008 0.000 1.080 67 I CA 0.949 62.262 61.300 0.023 0.000 1.339 67 I CB -0.343 37.680 38.000 0.038 0.000 1.039 67 I HN -0.059 nan 8.210 nan 0.000 0.409 68 V N 0.514 120.427 119.914 -0.002 0.000 2.343 68 V HA -0.209 3.911 4.120 0.000 0.000 0.247 68 V C 1.234 177.208 176.094 -0.200 0.000 1.051 68 V CA 1.329 63.545 62.300 -0.139 0.000 1.036 68 V CB -0.916 30.844 31.823 -0.105 0.000 0.654 68 V HN 0.421 nan 8.190 nan 0.000 0.451 72 H N 0.892 120.016 119.070 0.089 0.000 2.387 72 H HA -0.016 4.541 4.556 0.000 0.000 0.299 72 H C 2.012 177.352 175.328 0.020 0.000 1.090 72 H CA 1.684 57.766 56.048 0.057 0.000 1.332 72 H CB -0.222 29.565 29.762 0.042 0.000 1.386 72 H HN 0.433 nan 8.280 nan 0.000 0.516 73 G N -0.012 108.861 108.800 0.123 0.000 2.402 73 G HA2 -0.158 3.803 3.960 0.000 0.000 0.216 73 G HA3 -0.158 3.803 3.960 0.000 0.000 0.216 73 G C 1.962 176.846 174.900 -0.028 0.000 1.162 73 G CA 0.936 46.061 45.100 0.042 0.000 0.777 73 G HN 0.305 nan 8.290 nan 0.000 0.539 74 V N 0.769 120.627 119.914 -0.094 0.000 2.358 74 V HA -0.149 3.971 4.120 0.000 0.000 0.246 74 V C 2.772 178.729 176.094 -0.228 0.000 1.047 74 V CA 2.054 64.190 62.300 -0.273 0.000 1.035 74 V CB -0.471 30.969 31.823 -0.639 0.000 0.658 74 V HN 0.408 nan 8.190 nan 0.000 0.452 75 R N 0.289 120.736 120.500 -0.089 0.000 2.097 75 R HA -0.241 4.099 4.340 0.000 0.000 0.236 75 R C 2.074 178.373 176.300 -0.002 0.000 1.135 75 R CA 2.509 58.617 56.100 0.015 0.000 0.934 75 R CB -0.590 29.790 30.300 0.133 0.000 0.846 75 R HN 0.483 nan 8.270 nan 0.000 0.431 76 D N -0.721 119.684 120.400 0.009 0.000 2.133 76 D HA -0.135 4.506 4.640 0.000 0.000 0.195 76 D C 1.727 178.018 176.300 -0.014 0.000 0.997 76 D CA 1.680 55.680 54.000 -0.000 0.000 0.840 76 D CB -0.622 40.180 40.800 0.005 0.000 0.947 76 D HN 0.570 nan 8.370 nan 0.000 0.452 77 G N 0.349 109.130 108.800 -0.033 0.000 2.402 77 G HA2 -0.156 3.805 3.960 0.000 0.000 0.216 77 G HA3 -0.156 3.805 3.960 0.000 0.000 0.216 77 G C 1.825 176.705 174.900 -0.033 0.000 1.162 77 G CA 0.199 45.277 45.100 -0.036 0.000 0.777 77 G HN 0.240 nan 8.290 nan 0.000 0.539 78 L N 0.239 121.430 121.223 -0.053 0.000 2.017 78 L HA -0.106 4.234 4.340 0.000 0.000 0.208 78 L C 3.010 179.876 176.870 -0.006 0.000 1.073 78 L CA 0.615 55.434 54.840 -0.034 0.000 0.745 78 L CB -0.499 41.531 42.059 -0.048 0.000 0.894 78 L HN 0.083 nan 8.230 nan 0.000 0.432 79 V N -0.033 119.879 119.914 -0.003 0.000 2.343 79 V HA -0.296 3.824 4.120 0.000 0.000 0.247 79 V C 2.674 178.777 176.094 0.014 0.000 1.051 79 V CA 2.064 64.368 62.300 0.007 0.000 1.036 79 V CB -0.612 31.215 31.823 0.007 0.000 0.654 79 V HN 0.463 nan 8.190 nan 0.000 0.451 80 R N 0.753 121.258 120.500 0.009 0.000 2.092 80 R HA -0.138 4.203 4.340 0.000 0.000 0.231 80 R C 1.753 178.069 176.300 0.027 0.000 1.119 80 R CA 1.924 58.033 56.100 0.014 0.000 0.970 80 R CB -0.720 29.584 30.300 0.006 0.000 0.864 80 R HN 0.481 nan 8.270 nan 0.000 0.440 81 D N 0.344 120.759 120.400 0.026 0.000 2.097 81 D HA -0.072 4.569 4.640 0.000 0.000 0.197 81 D C 1.781 178.127 176.300 0.077 0.000 0.984 81 D CA 1.862 55.889 54.000 0.045 0.000 0.826 81 D CB -0.529 40.288 40.800 0.029 0.000 0.973 81 D HN 0.359 nan 8.370 nan 0.000 0.460 82 A N 1.350 124.205 122.820 0.059 0.000 1.873 82 A HA -0.254 4.067 4.320 0.000 0.000 0.218 82 A C 1.996 179.643 177.584 0.106 0.000 1.193 82 A CA 1.810 53.894 52.037 0.078 0.000 0.629 82 A CB -0.714 18.312 19.000 0.045 0.000 0.826 82 A HN 0.138 nan 8.150 nan 0.000 0.447 83 N N 0.686 119.426 118.700 0.068 0.000 2.104 83 N HA -0.155 4.586 4.740 0.000 0.000 0.190 83 N C 1.394 176.940 175.510 0.060 0.000 1.024 83 N CA 1.635 54.719 53.050 0.056 0.000 0.853 83 N CB -0.653 37.854 38.487 0.034 0.000 1.008 83 N HN 0.517 nan 8.380 nan 0.000 0.424 84 N N 0.157 118.896 118.700 0.065 0.000 2.188 84 N HA -0.141 4.599 4.740 0.000 0.000 0.184 84 N C 1.676 177.225 175.510 0.065 0.000 1.018 84 N CA 0.559 53.641 53.050 0.053 0.000 0.858 84 N CB -0.598 37.919 38.487 0.049 0.000 0.989 84 N HN 0.403 nan 8.380 nan 0.000 0.426 85 Y N 1.698 122.001 120.300 0.005 0.000 2.242 85 Y HA -0.104 4.447 4.550 0.000 0.000 0.291 85 Y C 2.080 177.982 175.900 0.004 0.000 1.137 85 Y CA 1.514 59.616 58.100 0.005 0.000 1.181 85 Y CB 0.047 38.511 38.460 0.007 0.000 0.989 85 Y HN 0.113 nan 8.280 nan 0.000 0.527 86 E N -0.150 120.135 120.200 0.143 0.000 2.047 86 E HA -0.301 4.049 4.350 0.000 0.000 0.191 86 E C 2.212 178.788 176.600 -0.040 0.000 0.987 86 E CA 1.244 57.678 56.400 0.058 0.000 0.799 86 E CB -0.248 29.509 29.700 0.095 0.000 0.752 86 E HN 0.581 nan 8.360 nan 0.000 0.449 87 Q N 0.502 120.287 119.800 -0.024 0.000 2.112 87 Q HA -0.265 4.076 4.340 0.000 0.000 0.206 87 Q C 2.109 178.062 176.000 -0.078 0.000 0.987 87 Q CA 1.503 57.283 55.803 -0.038 0.000 0.858 87 Q CB 0.147 28.874 28.738 -0.018 0.000 0.905 87 Q HN 0.217 nan 8.270 nan 0.000 0.420 88 Q N -0.014 119.709 119.800 -0.128 0.000 2.137 88 Q HA -0.140 4.201 4.340 0.000 0.000 0.198 88 Q C 1.861 177.729 176.000 -0.220 0.000 0.960 88 Q CA 1.268 56.972 55.803 -0.164 0.000 0.847 88 Q CB -0.137 28.499 28.738 -0.171 0.000 0.915 88 Q HN 0.376 nan 8.270 nan 0.000 0.448 89 E N 1.334 121.331 120.200 -0.340 0.000 2.038 89 E HA -0.191 4.160 4.350 0.000 0.000 0.195 89 E C 2.037 178.557 176.600 -0.133 0.000 1.000 89 E CA 1.375 57.605 56.400 -0.284 0.000 0.803 89 E CB -0.011 29.504 29.700 -0.309 0.000 0.750 89 E HN 0.167 nan 8.360 nan 0.000 0.448 90 Q N -0.419 119.324 119.800 -0.095 0.000 2.112 90 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 90 Q C 2.135 178.104 176.000 -0.051 0.000 0.987 90 Q CA 1.719 57.490 55.803 -0.054 0.000 0.858 90 Q CB -0.453 28.264 28.738 -0.035 0.000 0.905 90 Q HN 0.415 nan 8.270 nan 0.000 0.420 91 A N -0.174 122.609 122.820 -0.061 0.000 1.969 91 A HA -0.118 4.202 4.320 0.000 0.000 0.218 91 A C 2.319 179.873 177.584 -0.049 0.000 1.169 91 A CA 1.618 53.626 52.037 -0.049 0.000 0.635 91 A CB -0.423 18.547 19.000 -0.050 0.000 0.810 91 A HN 0.310 nan 8.150 nan 0.000 0.445 92 S N -0.239 115.421 115.700 -0.066 0.000 2.355 92 S HA -0.212 4.258 4.470 0.000 0.000 0.222 92 S C 2.321 176.896 174.600 -0.042 0.000 1.031 92 S CA 1.546 59.712 58.200 -0.058 0.000 0.993 92 S CB -0.422 62.732 63.200 -0.076 0.000 0.859 92 S HN 0.811 nan 8.310 nan 0.000 0.453 93 Q N 0.520 120.296 119.800 -0.041 0.000 2.135 93 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 93 Q C 2.177 178.164 176.000 -0.022 0.000 0.981 93 Q CA 1.858 57.644 55.803 -0.028 0.000 0.856 93 Q CB -0.540 28.183 28.738 -0.024 0.000 0.902 93 Q HN 0.677 nan 8.270 nan 0.000 0.425 94 Q N 0.988 120.773 119.800 -0.024 0.000 2.020 94 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 94 Q C 2.163 178.153 176.000 -0.018 0.000 0.982 94 Q CA 2.012 57.803 55.803 -0.019 0.000 0.838 94 Q CB -0.192 28.534 28.738 -0.020 0.000 0.899 94 Q HN 0.579 nan 8.270 nan 0.000 0.423 95 I N 0.604 121.162 120.570 -0.020 0.000 2.502 95 I HA -0.258 3.912 4.170 0.000 0.000 0.258 95 I C 0.977 177.085 176.117 -0.015 0.000 1.172 95 I CA 0.905 62.194 61.300 -0.018 0.000 1.430 95 I CB -0.098 37.890 38.000 -0.020 0.000 1.086 95 I HN 0.294 nan 8.210 nan 0.000 0.440 96 L N -0.300 120.914 121.223 -0.016 0.000 2.984 96 L HA 0.198 4.538 4.340 0.000 0.000 0.246 96 L C 1.061 177.925 176.870 -0.011 0.000 1.268 96 L CA -0.375 54.457 54.840 -0.013 0.000 1.054 96 L CB 0.003 42.054 42.059 -0.014 0.000 1.393 96 L HN 0.056 nan 8.230 nan 0.000 0.532 97 S N 0.000 115.694 115.700 -0.011 0.000 2.498 97 S HA 0.000 4.470 4.470 0.000 0.000 0.327 97 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 97 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 97 S HN 0.000 nan 8.310 nan 0.000 0.517