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 3mop_1_A DATA FIRST_RESID 19 DATA SEQUENCE MLPLAALNMR VRRRLSLFLN VRTQVAADWT ALAEEMDFEY LEIRQLETQA DATA SEQUENCE DPTGRLLDAW QGRPGASVGR LLELLTKLGR DDVLLELGPS IEEDCQKYIA DATA SEQUENCE AALEH 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.314 176.300 0.023 0.000 1.140 19 M CA 0.000 55.314 55.300 0.023 0.000 0.988 19 M CB 0.000 32.619 32.600 0.032 0.000 1.302 20 L N 0.727 121.971 121.223 0.035 0.000 2.303 20 L HA 0.824 5.164 4.340 -0.000 0.000 0.266 20 L C -2.672 174.211 176.870 0.021 0.000 1.011 20 L CA -1.978 52.895 54.840 0.056 0.000 0.818 20 L CB 0.924 43.055 42.059 0.120 0.000 1.326 20 L HN 0.085 nan 8.230 nan 0.000 0.435 21 P HA 0.003 nan 4.420 nan 0.000 0.268 21 P C 0.553 177.812 177.300 -0.068 0.000 1.208 21 P CA -0.367 62.706 63.100 -0.044 0.000 0.777 21 P CB 0.990 32.668 31.700 -0.036 0.000 0.875 22 L N 2.400 123.580 121.223 -0.071 0.000 2.187 22 L HA -0.171 4.169 4.340 -0.000 0.000 0.213 22 L C 2.705 179.525 176.870 -0.083 0.000 1.100 22 L CA 2.069 56.886 54.840 -0.037 0.000 0.765 22 L CB -1.947 40.120 42.059 0.014 0.000 0.904 22 L HN 0.497 nan 8.230 nan 0.000 0.437 23 A N -0.519 122.218 122.820 -0.139 0.000 1.997 23 A HA -0.300 4.020 4.320 -0.000 0.000 0.221 23 A C 2.544 179.955 177.584 -0.289 0.000 1.172 23 A CA 1.922 53.835 52.037 -0.207 0.000 0.645 23 A CB -0.897 17.946 19.000 -0.262 0.000 0.813 23 A HN 0.453 nan 8.150 nan 0.000 0.454 24 A N -0.309 122.311 122.820 -0.333 0.000 1.903 24 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 24 A C 1.192 178.698 177.584 -0.132 0.000 1.191 24 A CA 1.179 53.044 52.037 -0.285 0.000 0.638 24 A CB -0.715 18.226 19.000 -0.099 0.000 0.823 24 A HN 0.512 nan 8.150 nan 0.000 0.451 25 L N 1.955 123.129 121.223 -0.082 0.000 2.477 25 L HA 0.045 4.385 4.340 -0.000 0.000 0.272 25 L C 1.104 177.948 176.870 -0.043 0.000 1.157 25 L CA -0.486 54.329 54.840 -0.041 0.000 0.889 25 L CB -0.166 41.883 42.059 -0.017 0.000 1.158 25 L HN 0.648 nan 8.230 nan 0.000 0.473 26 N N 3.374 122.057 118.700 -0.030 0.000 2.255 26 N HA 0.002 4.742 4.740 -0.000 0.000 0.260 26 N C 0.699 176.197 175.510 -0.020 0.000 1.288 26 N CA -0.504 52.531 53.050 -0.025 0.000 0.894 26 N CB 0.358 38.836 38.487 -0.014 0.000 1.033 26 N HN 0.382 nan 8.380 nan 0.000 0.477 27 M N -0.318 119.273 119.600 -0.015 0.000 2.074 27 M HA 0.013 4.493 4.480 -0.000 0.000 0.258 27 M C 2.387 178.682 176.300 -0.008 0.000 1.083 27 M CA 1.176 56.469 55.300 -0.012 0.000 1.128 27 M CB -1.154 31.439 32.600 -0.010 0.000 1.301 27 M HN 0.582 nan 8.290 nan 0.000 0.417 28 R N 0.684 121.180 120.500 -0.005 0.000 2.307 28 R HA -0.279 4.061 4.340 -0.000 0.000 0.224 28 R C 1.818 178.117 176.300 -0.002 0.000 1.106 28 R CA 3.153 59.252 56.100 -0.002 0.000 0.840 28 R CB -1.133 29.165 30.300 -0.003 0.000 0.952 28 R HN 0.303 nan 8.270 nan 0.000 0.401 29 V N 0.613 120.521 119.914 -0.010 0.000 2.515 29 V HA -0.149 3.971 4.120 -0.000 0.000 0.250 29 V C 2.559 178.647 176.094 -0.010 0.000 1.058 29 V CA 2.062 64.353 62.300 -0.017 0.000 1.064 29 V CB -0.778 31.030 31.823 -0.026 0.000 0.675 29 V HN 0.433 nan 8.190 nan 0.000 0.461 30 R N -0.171 120.324 120.500 -0.008 0.000 2.293 30 R HA -0.131 4.209 4.340 -0.000 0.000 0.219 30 R C 2.378 178.675 176.300 -0.005 0.000 1.091 30 R CA 1.121 57.217 56.100 -0.007 0.000 1.004 30 R CB -0.080 30.213 30.300 -0.011 0.000 0.865 30 R HN 0.430 nan 8.270 nan 0.000 0.469 31 R N -0.212 120.289 120.500 0.002 0.000 2.087 31 R HA -0.009 4.331 4.340 -0.000 0.000 0.213 31 R C 2.230 178.557 176.300 0.045 0.000 1.137 31 R CA 0.594 56.701 56.100 0.012 0.000 1.022 31 R CB -0.120 30.185 30.300 0.009 0.000 0.920 31 R HN 0.069 nan 8.270 nan 0.000 0.451 32 R N 0.917 121.449 120.500 0.054 0.000 2.096 32 R HA -0.123 4.217 4.340 -0.000 0.000 0.240 32 R C 2.308 178.685 176.300 0.128 0.000 1.139 32 R CA 1.636 57.802 56.100 0.110 0.000 0.952 32 R CB -0.643 29.680 30.300 0.040 0.000 0.854 32 R HN 0.263 nan 8.270 nan 0.000 0.436 33 L N 0.314 121.555 121.223 0.031 0.000 2.089 33 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 33 L C 2.148 179.071 176.870 0.090 0.000 1.079 33 L CA 1.784 56.642 54.840 0.029 0.000 0.758 33 L CB -0.180 41.880 42.059 0.002 0.000 0.891 33 L HN 0.361 nan 8.230 nan 0.000 0.433 34 S N -0.632 115.108 115.700 0.066 0.000 2.388 34 S HA -0.033 4.437 4.470 -0.000 0.000 0.223 34 S C 1.828 176.477 174.600 0.081 0.000 1.034 34 S CA 0.527 58.748 58.200 0.036 0.000 0.963 34 S CB -0.079 63.105 63.200 -0.027 0.000 0.827 34 S HN 0.312 nan 8.310 nan 0.000 0.481 35 L N 0.083 121.378 121.223 0.120 0.000 2.081 35 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 35 L C 2.090 179.002 176.870 0.070 0.000 1.080 35 L CA 1.495 56.391 54.840 0.093 0.000 0.754 35 L CB -0.566 41.560 42.059 0.111 0.000 0.893 35 L HN 0.273 nan 8.230 nan 0.000 0.433 36 F N -0.372 119.585 119.950 0.012 0.000 2.118 36 F HA -0.078 4.449 4.527 -0.000 0.000 0.293 36 F C 2.202 178.027 175.800 0.042 0.000 1.102 36 F CA 1.028 59.041 58.000 0.022 0.000 1.247 36 F CB -0.389 38.621 39.000 0.017 0.000 1.017 36 F HN -0.137 nan 8.300 nan 0.000 0.475 37 L N 0.176 121.546 121.223 0.245 0.000 2.478 37 L HA -0.046 4.294 4.340 -0.000 0.000 0.223 37 L C 0.765 177.797 176.870 0.271 0.000 1.140 37 L CA 0.769 55.735 54.840 0.210 0.000 0.842 37 L CB -0.686 41.485 42.059 0.186 0.000 0.953 37 L HN 0.333 nan 8.230 nan 0.000 0.452 38 N N -0.866 117.961 118.700 0.211 0.000 2.401 38 N HA 0.108 4.848 4.740 -0.000 0.000 0.264 38 N C -0.434 175.175 175.510 0.165 0.000 1.238 38 N CA -0.386 52.845 53.050 0.302 0.000 0.889 38 N CB 0.779 39.315 38.487 0.082 0.000 1.196 38 N HN -0.034 nan 8.380 nan 0.000 0.511 39 V N 1.757 121.729 119.914 0.096 0.000 2.370 39 V HA 0.153 4.273 4.120 -0.000 0.000 0.257 39 V C 0.726 176.850 176.094 0.051 0.000 1.064 39 V CA -0.415 61.907 62.300 0.036 0.000 0.975 39 V CB -0.040 31.763 31.823 -0.033 0.000 1.067 39 V HN 0.336 nan 8.190 nan 0.000 0.485 40 R N 2.737 123.273 120.500 0.060 0.000 2.316 40 R HA 0.349 4.689 4.340 -0.000 0.000 0.314 40 R C 0.134 176.424 176.300 -0.017 0.000 1.069 40 R CA 0.047 56.156 56.100 0.016 0.000 0.959 40 R CB 0.974 31.288 30.300 0.023 0.000 0.987 40 R HN 0.640 nan 8.270 nan 0.000 0.446 41 T N 1.947 116.477 114.554 -0.040 0.000 2.949 41 T HA 0.080 4.430 4.350 -0.000 0.000 0.300 41 T C 0.842 175.510 174.700 -0.054 0.000 0.988 41 T CA -0.726 61.352 62.100 -0.038 0.000 0.993 41 T CB 1.182 70.033 68.868 -0.028 0.000 0.984 41 T HN 0.671 nan 8.240 nan 0.000 0.442 42 Q N 3.730 123.502 119.800 -0.048 0.000 2.488 42 Q HA 0.052 4.392 4.340 -0.000 0.000 0.211 42 Q C 0.764 176.736 176.000 -0.045 0.000 0.967 42 Q CA 0.961 56.733 55.803 -0.052 0.000 0.926 42 Q CB 0.005 28.718 28.738 -0.040 0.000 0.992 42 Q HN 0.510 nan 8.270 nan 0.000 0.506 43 V N -0.378 119.513 119.914 -0.038 0.000 3.048 43 V HA 0.259 4.379 4.120 -0.000 0.000 0.241 43 V C 1.224 177.300 176.094 -0.031 0.000 1.129 43 V CA 0.837 63.118 62.300 -0.031 0.000 1.128 43 V CB 0.369 32.178 31.823 -0.023 0.000 0.849 43 V HN 0.489 nan 8.190 nan 0.000 0.475 44 A N 0.141 122.942 122.820 -0.031 0.000 3.687 44 A HA 0.880 5.200 4.320 -0.000 0.000 0.164 44 A C 0.157 177.718 177.584 -0.037 0.000 1.564 44 A CA 0.130 52.151 52.037 -0.027 0.000 0.896 44 A CB 0.237 19.227 19.000 -0.015 0.000 1.731 44 A HN 0.531 nan 8.150 nan 0.000 0.607 45 A N 0.897 123.701 122.820 -0.027 0.000 2.316 45 A HA 0.584 4.904 4.320 -0.000 0.000 0.324 45 A C -0.720 176.845 177.584 -0.031 0.000 1.375 45 A CA -0.264 51.751 52.037 -0.036 0.000 0.882 45 A CB -0.507 18.480 19.000 -0.021 0.000 1.152 45 A HN 0.735 nan 8.150 nan 0.000 0.512 46 D N 0.410 120.764 120.400 -0.077 0.000 2.564 46 D HA 0.264 4.904 4.640 -0.000 0.000 0.273 46 D C 1.383 177.632 176.300 -0.085 0.000 1.192 46 D CA -0.582 53.379 54.000 -0.064 0.000 1.080 46 D CB 0.103 40.840 40.800 -0.105 0.000 1.160 46 D HN 0.609 nan 8.370 nan 0.000 0.607 47 W N -0.162 121.106 121.300 -0.053 0.000 2.387 47 W HA -0.218 4.442 4.660 -0.000 0.000 0.272 47 W C 0.999 177.444 176.519 -0.124 0.000 1.224 47 W CA 1.771 59.061 57.345 -0.091 0.000 1.210 47 W CB -1.621 27.783 29.460 -0.094 0.000 1.125 47 W HN 0.414 nan 8.180 nan 0.000 0.572 48 T N 0.068 114.106 114.554 -0.859 0.000 2.732 48 T HA 0.053 4.403 4.350 -0.000 0.000 0.261 48 T C 2.258 176.755 174.700 -0.339 0.000 1.040 48 T CA 1.830 63.440 62.100 -0.816 0.000 1.145 48 T CB -1.050 67.306 68.868 -0.852 0.000 0.866 48 T HN 0.139 nan 8.240 nan 0.000 0.427 49 A N 0.899 123.566 122.820 -0.255 0.000 2.070 49 A HA 0.171 4.491 4.320 -0.000 0.000 0.220 49 A C 2.246 179.769 177.584 -0.101 0.000 1.159 49 A CA 1.276 53.228 52.037 -0.141 0.000 0.656 49 A CB -0.796 18.138 19.000 -0.110 0.000 0.800 49 A HN 0.491 nan 8.150 nan 0.000 0.453 50 L N -0.750 120.412 121.223 -0.102 0.000 2.071 50 L HA 0.164 4.504 4.340 -0.000 0.000 0.201 50 L C 2.708 179.495 176.870 -0.138 0.000 1.076 50 L CA 1.850 56.634 54.840 -0.094 0.000 0.755 50 L CB -0.791 41.232 42.059 -0.059 0.000 0.915 50 L HN 0.281 nan 8.230 nan 0.000 0.445 51 A N -0.541 122.196 122.820 -0.138 0.000 1.985 51 A HA -0.369 3.951 4.320 -0.000 0.000 0.223 51 A C 2.291 179.846 177.584 -0.049 0.000 1.189 51 A CA 2.421 54.331 52.037 -0.212 0.000 0.658 51 A CB -0.930 17.970 19.000 -0.167 0.000 0.820 51 A HN 0.694 nan 8.150 nan 0.000 0.464 52 E N -1.060 119.120 120.200 -0.032 0.000 2.435 52 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 52 E C 1.344 177.962 176.600 0.030 0.000 1.029 52 E CA 0.505 56.926 56.400 0.036 0.000 0.865 52 E CB 0.017 29.720 29.700 0.006 0.000 0.833 52 E HN 0.551 nan 8.360 nan 0.000 0.510 53 E N -0.110 120.080 120.200 -0.016 0.000 2.442 53 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 53 E C 1.008 177.606 176.600 -0.004 0.000 1.030 53 E CA 0.368 56.763 56.400 -0.009 0.000 0.869 53 E CB 0.305 29.986 29.700 -0.031 0.000 0.857 53 E HN 0.454 nan 8.360 nan 0.000 0.505 54 M N 0.311 119.883 119.600 -0.048 0.000 2.549 54 M HA 0.082 4.562 4.480 -0.000 0.000 0.273 54 M C -0.781 175.655 176.300 0.226 0.000 1.213 54 M CA 0.001 55.263 55.300 -0.064 0.000 0.976 54 M CB 0.063 32.192 32.600 -0.785 0.000 1.457 54 M HN -0.222 nan 8.290 nan 0.000 0.485 55 D N -0.046 120.464 120.400 0.183 0.000 2.870 55 D HA -0.176 4.464 4.640 -0.000 0.000 0.228 55 D C -0.838 175.541 176.300 0.131 0.000 1.147 55 D CA 0.874 54.963 54.000 0.148 0.000 0.757 55 D CB -1.897 38.979 40.800 0.126 0.000 1.091 55 D HN 0.241 nan 8.370 nan 0.000 0.429 56 F N 1.090 121.062 119.950 0.037 0.000 2.399 56 F HA 0.303 4.830 4.527 0.000 0.000 0.342 56 F C 1.607 177.445 175.800 0.064 0.000 1.106 56 F CA -0.223 57.810 58.000 0.056 0.000 1.196 56 F CB 0.717 39.745 39.000 0.047 0.000 1.163 56 F HN -0.166 nan 8.300 nan 0.000 0.547 57 E N 1.566 121.884 120.200 0.195 0.000 2.397 57 E HA -0.033 4.317 4.350 -0.000 0.000 0.254 57 E C 0.604 177.341 176.600 0.228 0.000 1.231 57 E CA -0.142 56.361 56.400 0.171 0.000 0.954 57 E CB 0.531 30.300 29.700 0.115 0.000 1.024 57 E HN 0.748 nan 8.360 nan 0.000 0.481 58 Y N 1.130 121.471 120.300 0.069 0.000 2.034 58 Y HA -0.272 4.278 4.550 -0.000 0.000 0.269 58 Y C 2.025 177.969 175.900 0.072 0.000 1.125 58 Y CA 1.409 59.540 58.100 0.052 0.000 1.097 58 Y CB -0.068 38.408 38.460 0.027 0.000 0.978 58 Y HN 0.430 nan 8.280 nan 0.000 0.480 59 L N 0.444 121.626 121.223 -0.068 0.000 2.263 59 L HA -0.255 4.085 4.340 -0.000 0.000 0.216 59 L C 2.301 179.133 176.870 -0.062 0.000 1.111 59 L CA 1.467 56.204 54.840 -0.172 0.000 0.773 59 L CB -0.445 41.590 42.059 -0.040 0.000 0.906 59 L HN 0.405 nan 8.230 nan 0.000 0.439 60 E N 0.478 120.713 120.200 0.058 0.000 2.077 60 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 60 E C 2.123 178.830 176.600 0.179 0.000 0.989 60 E CA 1.225 57.730 56.400 0.176 0.000 0.800 60 E CB 0.014 29.908 29.700 0.322 0.000 0.746 60 E HN 0.455 nan 8.360 nan 0.000 0.452 61 I N -0.095 120.545 120.570 0.118 0.000 2.286 61 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 61 I C 2.306 178.458 176.117 0.059 0.000 1.104 61 I CA 0.465 61.833 61.300 0.112 0.000 1.397 61 I CB -0.261 37.750 38.000 0.018 0.000 1.072 61 I HN 0.006 nan 8.210 nan 0.000 0.417 62 R N 0.872 121.282 120.500 -0.149 0.000 2.170 62 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 62 R C 2.128 178.408 176.300 -0.033 0.000 1.145 62 R CA 1.211 57.212 56.100 -0.165 0.000 0.984 62 R CB -0.635 29.454 30.300 -0.352 0.000 0.869 62 R HN 0.460 nan 8.270 nan 0.000 0.455 63 Q N 0.502 120.302 119.800 0.001 0.000 2.008 63 Q HA -0.010 4.330 4.340 -0.000 0.000 0.196 63 Q C 2.272 178.296 176.000 0.040 0.000 0.973 63 Q CA 1.081 56.899 55.803 0.024 0.000 0.826 63 Q CB -0.332 28.428 28.738 0.038 0.000 0.894 63 Q HN 0.309 nan 8.270 nan 0.000 0.439 64 L N 1.122 122.385 121.223 0.067 0.000 2.051 64 L HA -0.218 4.122 4.340 -0.000 0.000 0.214 64 L C 2.358 179.229 176.870 0.002 0.000 1.076 64 L CA 1.635 56.462 54.840 -0.021 0.000 0.758 64 L CB -0.478 41.530 42.059 -0.085 0.000 0.890 64 L HN 0.368 nan 8.230 nan 0.000 0.433 65 E N -0.812 119.536 120.200 0.247 0.000 2.492 65 E HA -0.180 4.170 4.350 -0.000 0.000 0.204 65 E C 1.325 177.987 176.600 0.104 0.000 1.073 65 E CA 1.145 57.719 56.400 0.289 0.000 0.887 65 E CB 0.137 29.972 29.700 0.224 0.000 0.813 65 E HN 0.543 nan 8.360 nan 0.000 0.562 66 T N -0.069 114.504 114.554 0.032 0.000 3.356 66 T HA -0.033 4.317 4.350 -0.000 0.000 0.220 66 T C 0.077 174.757 174.700 -0.034 0.000 0.963 66 T CA -0.229 61.872 62.100 0.001 0.000 1.540 66 T CB -0.161 68.706 68.868 -0.003 0.000 1.320 66 T HN 0.111 nan 8.240 nan 0.000 0.448 67 Q N 2.319 122.087 119.800 -0.054 0.000 2.604 67 Q HA 0.267 4.607 4.340 -0.000 0.000 0.307 67 Q C 0.100 176.034 176.000 -0.110 0.000 1.208 67 Q CA -0.612 55.148 55.803 -0.073 0.000 1.059 67 Q CB -0.506 28.185 28.738 -0.079 0.000 1.127 67 Q HN 0.563 nan 8.270 nan 0.000 0.425 68 A N 3.430 126.201 122.820 -0.081 0.000 2.583 68 A HA -0.014 4.306 4.320 -0.000 0.000 0.231 68 A C 0.763 178.266 177.584 -0.134 0.000 1.065 68 A CA 0.600 52.581 52.037 -0.093 0.000 0.760 68 A CB 0.140 19.108 19.000 -0.052 0.000 1.001 68 A HN 0.926 nan 8.150 nan 0.000 0.509 69 D N -0.341 119.959 120.400 -0.167 0.000 2.914 69 D HA -0.099 4.541 4.640 -0.000 0.000 0.226 69 D C -1.713 174.394 176.300 -0.322 0.000 1.112 69 D CA 1.016 54.899 54.000 -0.195 0.000 0.778 69 D CB -1.281 39.444 40.800 -0.124 0.000 1.095 69 D HN 0.291 nan 8.370 nan 0.000 0.436 70 P HA -0.014 nan 4.420 nan 0.000 0.229 70 P C 1.388 178.148 177.300 -0.899 0.000 1.160 70 P CA 1.119 63.714 63.100 -0.841 0.000 0.777 70 P CB 0.088 30.935 31.700 -1.423 0.000 0.814 71 T N -1.074 113.055 114.554 -0.708 0.000 2.708 71 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 71 T C 2.079 176.635 174.700 -0.239 0.000 1.037 71 T CA 1.761 63.633 62.100 -0.380 0.000 1.146 71 T CB -1.388 67.377 68.868 -0.170 0.000 0.865 71 T HN 0.144 nan 8.240 nan 0.000 0.435 72 G N 1.768 110.449 108.800 -0.198 0.000 2.587 72 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 72 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 72 G C 1.672 176.499 174.900 -0.121 0.000 1.240 72 G CA 0.869 45.896 45.100 -0.121 0.000 0.794 72 G HN 0.313 nan 8.290 nan 0.000 0.580 73 R N -0.276 120.121 120.500 -0.171 0.000 2.261 73 R HA -0.006 4.334 4.340 -0.000 0.000 0.236 73 R C 2.374 178.601 176.300 -0.122 0.000 1.141 73 R CA 0.868 56.888 56.100 -0.134 0.000 1.001 73 R CB -0.539 29.663 30.300 -0.163 0.000 0.866 73 R HN 0.458 nan 8.270 nan 0.000 0.468 74 L N -0.347 120.744 121.223 -0.220 0.000 2.068 74 L HA 0.001 4.341 4.340 -0.000 0.000 0.204 74 L C 1.502 178.370 176.870 -0.004 0.000 1.076 74 L CA 1.610 56.307 54.840 -0.238 0.000 0.753 74 L CB -0.190 41.657 42.059 -0.353 0.000 0.910 74 L HN 0.137 nan 8.230 nan 0.000 0.439 75 L N -0.287 120.949 121.223 0.021 0.000 2.456 75 L HA -0.101 4.239 4.340 -0.000 0.000 0.224 75 L C 1.697 178.684 176.870 0.194 0.000 1.148 75 L CA 0.389 55.333 54.840 0.174 0.000 0.825 75 L CB -0.658 41.466 42.059 0.109 0.000 0.937 75 L HN 0.350 nan 8.230 nan 0.000 0.450 76 D N 0.455 120.930 120.400 0.126 0.000 2.214 76 D HA -0.002 4.638 4.640 -0.000 0.000 0.217 76 D C 2.118 178.526 176.300 0.179 0.000 0.973 76 D CA 1.238 55.305 54.000 0.112 0.000 0.880 76 D CB 0.052 40.882 40.800 0.051 0.000 1.031 76 D HN 0.157 nan 8.370 nan 0.000 0.468 77 A N -0.831 122.127 122.820 0.231 0.000 2.277 77 A HA -0.105 4.215 4.320 -0.000 0.000 0.208 77 A C 1.447 179.322 177.584 0.485 0.000 1.202 77 A CA 0.673 52.902 52.037 0.321 0.000 0.762 77 A CB -0.656 18.580 19.000 0.393 0.000 0.770 77 A HN 0.364 nan 8.150 nan 0.000 0.487 78 W N -1.278 120.155 121.300 0.222 0.000 3.638 78 W HA 0.111 4.771 4.660 -0.000 0.000 0.226 78 W C 1.956 178.532 176.519 0.095 0.000 1.065 78 W CA 0.618 58.085 57.345 0.203 0.000 1.751 78 W CB -0.361 29.267 29.460 0.280 0.000 0.873 78 W HN 0.392 nan 8.180 nan 0.000 0.786 79 Q N 0.195 120.100 119.800 0.176 0.000 2.231 79 Q HA -0.189 4.151 4.340 -0.000 0.000 0.217 79 Q C 0.793 176.720 176.000 -0.122 0.000 1.013 79 Q CA 2.003 57.804 55.803 -0.004 0.000 0.917 79 Q CB -0.831 27.929 28.738 0.037 0.000 0.968 79 Q HN 0.194 nan 8.270 nan 0.000 0.414 80 G N 0.270 109.022 108.800 -0.081 0.000 2.873 80 G HA2 0.508 4.468 3.960 -0.000 0.000 0.340 80 G HA3 0.508 4.468 3.960 -0.000 0.000 0.340 80 G C -0.849 173.973 174.900 -0.130 0.000 1.171 80 G CA -0.550 44.487 45.100 -0.105 0.000 1.113 80 G HN 0.029 nan 8.290 nan 0.000 0.471 81 R N 1.306 121.665 120.500 -0.235 0.000 2.829 81 R HA 0.316 4.656 4.340 -0.000 0.000 0.267 81 R C -1.741 174.423 176.300 -0.226 0.000 1.051 81 R CA -1.225 54.748 56.100 -0.212 0.000 0.927 81 R CB 0.509 30.682 30.300 -0.211 0.000 1.292 81 R HN 0.189 nan 8.270 nan 0.000 0.445 82 P HA -0.133 nan 4.420 nan 0.000 0.205 82 P C 1.057 178.274 177.300 -0.138 0.000 1.164 82 P CA 1.627 64.664 63.100 -0.104 0.000 0.938 82 P CB -0.244 31.430 31.700 -0.043 0.000 0.777 83 G N -1.216 107.512 108.800 -0.121 0.000 2.985 83 G HA2 0.184 4.144 3.960 -0.000 0.000 0.209 83 G HA3 0.184 4.144 3.960 -0.000 0.000 0.209 83 G C 0.482 175.223 174.900 -0.266 0.000 1.165 83 G CA 0.305 45.347 45.100 -0.097 0.000 0.776 83 G HN 0.525 nan 8.290 nan 0.000 0.541 84 A N 1.212 123.650 122.820 -0.638 0.000 2.507 84 A HA 0.502 4.822 4.320 -0.000 0.000 0.281 84 A C 0.778 178.012 177.584 -0.585 0.000 1.154 84 A CA 0.561 51.855 52.037 -1.239 0.000 0.828 84 A CB -0.472 17.611 19.000 -1.528 0.000 1.069 84 A HN 0.740 nan 8.150 nan 0.000 0.522 85 S N 1.204 116.701 115.700 -0.338 0.000 2.697 85 S HA 0.538 5.008 4.470 -0.000 0.000 0.289 85 S C 0.629 175.246 174.600 0.027 0.000 1.149 85 S CA -0.211 57.925 58.200 -0.108 0.000 0.850 85 S CB 1.266 64.440 63.200 -0.044 0.000 1.151 85 S HN 0.411 nan 8.310 nan 0.000 0.491 86 V N 1.291 121.231 119.914 0.043 0.000 2.548 86 V HA 0.043 4.163 4.120 -0.000 0.000 0.249 86 V C 2.615 178.761 176.094 0.087 0.000 1.055 86 V CA 2.290 64.637 62.300 0.080 0.000 1.065 86 V CB -1.441 30.413 31.823 0.051 0.000 0.681 86 V HN 1.055 nan 8.190 nan 0.000 0.462 87 G N 0.212 109.052 108.800 0.066 0.000 2.446 87 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.217 87 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.217 87 G C 1.664 176.623 174.900 0.097 0.000 1.168 87 G CA 1.240 46.379 45.100 0.065 0.000 0.771 87 G HN 0.434 nan 8.290 nan 0.000 0.551 88 R N -0.149 120.434 120.500 0.138 0.000 2.061 88 R HA 0.041 4.381 4.340 -0.000 0.000 0.230 88 R C 2.446 178.895 176.300 0.247 0.000 1.140 88 R CA 1.227 57.461 56.100 0.223 0.000 0.940 88 R CB -0.988 29.521 30.300 0.348 0.000 0.839 88 R HN 0.286 nan 8.270 nan 0.000 0.429 89 L N 0.610 122.019 121.223 0.311 0.000 2.129 89 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 89 L C 1.903 178.837 176.870 0.108 0.000 1.087 89 L CA 1.713 56.682 54.840 0.215 0.000 0.757 89 L CB -0.641 41.560 42.059 0.237 0.000 0.896 89 L HN 0.413 nan 8.230 nan 0.000 0.434 90 L N 0.041 121.322 121.223 0.096 0.000 2.068 90 L HA -0.142 4.198 4.340 -0.000 0.000 0.204 90 L C 2.344 179.245 176.870 0.051 0.000 1.076 90 L CA 2.170 57.044 54.840 0.057 0.000 0.753 90 L CB -0.945 41.143 42.059 0.047 0.000 0.910 90 L HN 0.680 nan 8.230 nan 0.000 0.439 91 E N -0.478 119.761 120.200 0.064 0.000 2.418 91 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 91 E C 2.111 178.742 176.600 0.053 0.000 1.026 91 E CA 0.601 57.034 56.400 0.055 0.000 0.862 91 E CB -0.213 29.523 29.700 0.060 0.000 0.799 91 E HN 0.537 nan 8.360 nan 0.000 0.518 92 L N 0.478 121.737 121.223 0.060 0.000 2.168 92 L HA 0.014 4.354 4.340 -0.000 0.000 0.203 92 L C 2.357 179.236 176.870 0.015 0.000 1.078 92 L CA 0.553 55.415 54.840 0.036 0.000 0.780 92 L CB -0.182 41.890 42.059 0.022 0.000 0.939 92 L HN 0.240 nan 8.230 nan 0.000 0.451 93 L N -1.597 119.636 121.223 0.017 0.000 2.291 93 L HA -0.092 4.248 4.340 -0.000 0.000 0.214 93 L C 2.393 179.271 176.870 0.014 0.000 1.120 93 L CA 0.726 55.572 54.840 0.011 0.000 0.799 93 L CB -1.080 40.985 42.059 0.010 0.000 0.925 93 L HN 0.136 nan 8.230 nan 0.000 0.446 94 T N 0.005 114.570 114.554 0.018 0.000 2.777 94 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 94 T C 1.982 176.692 174.700 0.015 0.000 1.040 94 T CA 1.390 63.501 62.100 0.017 0.000 1.141 94 T CB 0.038 68.918 68.868 0.021 0.000 0.868 94 T HN 0.285 nan 8.240 nan 0.000 0.444 95 K N 0.733 121.143 120.400 0.017 0.000 2.001 95 K HA 0.026 4.346 4.320 -0.000 0.000 0.208 95 K C 2.097 178.702 176.600 0.007 0.000 1.048 95 K CA 1.136 57.431 56.287 0.013 0.000 0.932 95 K CB -0.290 32.219 32.500 0.016 0.000 0.715 95 K HN 0.278 nan 8.250 nan 0.000 0.437 96 L N 0.153 121.379 121.223 0.004 0.000 2.450 96 L HA -0.020 4.320 4.340 -0.000 0.000 0.224 96 L C 1.257 178.130 176.870 0.005 0.000 1.149 96 L CA 0.825 55.665 54.840 -0.000 0.000 0.816 96 L CB -0.492 41.564 42.059 -0.006 0.000 0.932 96 L HN 0.685 nan 8.230 nan 0.000 0.449 97 G N 0.203 109.009 108.800 0.010 0.000 2.160 97 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.251 97 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.251 97 G C 0.551 175.463 174.900 0.019 0.000 1.008 97 G CA -0.192 44.915 45.100 0.013 0.000 0.724 97 G HN 0.313 nan 8.290 nan 0.000 0.514 98 R N 0.315 120.829 120.500 0.023 0.000 4.886 98 R HA 0.119 4.459 4.340 -0.000 0.000 0.181 98 R C 0.952 177.273 176.300 0.035 0.000 1.989 98 R CA 0.422 56.546 56.100 0.040 0.000 1.623 98 R CB -0.414 29.916 30.300 0.050 0.000 1.383 98 R HN 0.433 nan 8.270 nan 0.000 0.847 99 D N 0.051 120.468 120.400 0.028 0.000 2.311 99 D HA -0.177 4.463 4.640 -0.000 0.000 0.212 99 D C 1.309 177.625 176.300 0.026 0.000 0.972 99 D CA 1.001 55.012 54.000 0.019 0.000 0.887 99 D CB 0.176 40.987 40.800 0.018 0.000 0.915 99 D HN 0.324 nan 8.370 nan 0.000 0.497 100 D N -0.335 120.105 120.400 0.065 0.000 2.160 100 D HA -0.199 4.441 4.640 -0.000 0.000 0.189 100 D C 2.065 178.377 176.300 0.019 0.000 1.003 100 D CA 2.105 56.182 54.000 0.128 0.000 0.846 100 D CB -0.011 40.942 40.800 0.255 0.000 0.949 100 D HN 0.218 nan 8.370 nan 0.000 0.446 101 V N -1.709 118.174 119.914 -0.052 0.000 2.871 101 V HA -0.010 4.110 4.120 -0.000 0.000 0.256 101 V C 2.134 178.124 176.094 -0.174 0.000 1.082 101 V CA 0.764 62.908 62.300 -0.259 0.000 1.105 101 V CB -0.489 31.220 31.823 -0.190 0.000 0.713 101 V HN 0.077 nan 8.190 nan 0.000 0.473 102 L N 0.171 121.346 121.223 -0.080 0.000 2.313 102 L HA 0.228 4.568 4.340 -0.000 0.000 0.214 102 L C 1.723 178.562 176.870 -0.051 0.000 1.119 102 L CA 1.393 56.200 54.840 -0.054 0.000 0.809 102 L CB -0.613 41.433 42.059 -0.022 0.000 0.933 102 L HN 0.330 nan 8.230 nan 0.000 0.449 103 L N -1.226 119.967 121.223 -0.051 0.000 2.978 103 L HA 0.228 4.568 4.340 -0.000 0.000 0.239 103 L C 1.008 177.845 176.870 -0.055 0.000 1.293 103 L CA 0.064 54.883 54.840 -0.035 0.000 1.085 103 L CB -0.094 41.959 42.059 -0.009 0.000 1.432 103 L HN 0.202 nan 8.230 nan 0.000 0.512 104 E N -0.766 119.374 120.200 -0.100 0.000 2.314 104 E HA 0.123 4.473 4.350 -0.000 0.000 0.216 104 E C 1.331 177.841 176.600 -0.150 0.000 1.048 104 E CA 0.305 56.622 56.400 -0.139 0.000 1.575 104 E CB 0.483 30.024 29.700 -0.266 0.000 3.354 104 E HN 0.377 nan 8.360 nan 0.000 1.075 105 L N 0.083 121.211 121.223 -0.159 0.000 2.609 105 L HA 0.319 4.659 4.340 -0.000 0.000 0.230 105 L C 2.169 178.998 176.870 -0.068 0.000 1.087 105 L CA 0.686 55.454 54.840 -0.120 0.000 0.874 105 L CB 0.113 42.089 42.059 -0.139 0.000 1.114 105 L HN 0.066 nan 8.230 nan 0.000 0.488 106 G N 2.175 110.939 108.800 -0.060 0.000 2.469 106 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 106 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 106 G C -0.485 174.401 174.900 -0.022 0.000 1.150 106 G CA 0.999 46.079 45.100 -0.033 0.000 0.763 106 G HN 0.293 nan 8.290 nan 0.000 0.561 107 P HA -0.015 nan 4.420 nan 0.000 0.213 107 P C 1.993 179.286 177.300 -0.013 0.000 1.170 107 P CA 1.558 64.649 63.100 -0.015 0.000 0.889 107 P CB -0.295 31.395 31.700 -0.015 0.000 0.782 108 S N -0.362 115.326 115.700 -0.020 0.000 2.440 108 S HA -0.065 4.405 4.470 -0.000 0.000 0.238 108 S C 1.987 176.581 174.600 -0.010 0.000 1.010 108 S CA 0.962 59.153 58.200 -0.015 0.000 0.972 108 S CB -0.885 62.301 63.200 -0.023 0.000 0.774 108 S HN 0.157 nan 8.310 nan 0.000 0.501 109 I N 1.334 121.897 120.570 -0.011 0.000 2.628 109 I HA -0.053 4.117 4.170 -0.000 0.000 0.255 109 I C 2.368 178.490 176.117 0.009 0.000 1.119 109 I CA 0.675 61.974 61.300 -0.002 0.000 1.448 109 I CB -0.319 37.678 38.000 -0.005 0.000 1.133 109 I HN 0.320 nan 8.210 nan 0.000 0.438 110 E N 1.073 121.277 120.200 0.007 0.000 2.478 110 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 110 E C 1.626 178.235 176.600 0.014 0.000 1.046 110 E CA 0.671 57.078 56.400 0.012 0.000 0.870 110 E CB -0.121 29.584 29.700 0.009 0.000 0.818 110 E HN 0.470 nan 8.360 nan 0.000 0.527 111 E N 1.341 121.548 120.200 0.012 0.000 2.216 111 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 111 E C 0.613 177.226 176.600 0.021 0.000 0.973 111 E CA 0.503 56.911 56.400 0.014 0.000 0.851 111 E CB 0.244 29.948 29.700 0.008 0.000 0.804 111 E HN 0.162 nan 8.360 nan 0.000 0.477 112 D N -0.587 119.826 120.400 0.020 0.000 2.355 112 D HA -0.041 4.599 4.640 -0.000 0.000 0.218 112 D C 1.582 177.912 176.300 0.050 0.000 1.004 112 D CA 0.185 54.201 54.000 0.027 0.000 0.880 112 D CB -0.011 40.795 40.800 0.010 0.000 0.911 112 D HN 0.115 nan 8.370 nan 0.000 0.528 113 C N -0.082 119.248 119.300 0.051 0.000 2.495 113 C HA 0.123 4.583 4.460 -0.000 0.000 0.275 113 C C 1.788 176.827 174.990 0.081 0.000 1.392 113 C CA 0.303 59.366 59.018 0.074 0.000 1.766 113 C CB -0.716 27.056 27.740 0.055 0.000 1.933 113 C HN 0.229 nan 8.230 nan 0.000 0.519 114 Q N -0.308 119.527 119.800 0.057 0.000 2.201 114 Q HA 0.177 4.517 4.340 -0.000 0.000 0.217 114 Q C 1.390 177.421 176.000 0.051 0.000 0.860 114 Q CA 0.121 55.951 55.803 0.046 0.000 0.984 114 Q CB 0.029 28.783 28.738 0.027 0.000 1.095 114 Q HN 0.608 nan 8.270 nan 0.000 0.477 115 K N -1.201 119.246 120.400 0.078 0.000 2.360 115 K HA 0.029 4.349 4.320 -0.000 0.000 0.196 115 K C 0.586 177.282 176.600 0.160 0.000 1.049 115 K CA 0.145 56.483 56.287 0.086 0.000 1.049 115 K CB 0.631 33.170 32.500 0.066 0.000 0.881 115 K HN 0.132 nan 8.250 nan 0.000 0.542 116 Y N 0.319 120.623 120.300 0.007 0.000 2.498 116 Y HA 0.261 4.811 4.550 -0.000 0.000 0.259 116 Y C 1.417 177.325 175.900 0.013 0.000 1.086 116 Y CA -0.207 57.900 58.100 0.012 0.000 1.287 116 Y CB 0.504 38.970 38.460 0.010 0.000 1.146 116 Y HN -0.131 nan 8.280 nan 0.000 0.523 117 I N -0.779 119.811 120.570 0.033 0.000 2.364 117 I HA -0.064 4.106 4.170 -0.000 0.000 0.241 117 I C 1.985 178.078 176.117 -0.040 0.000 1.082 117 I CA 1.026 62.306 61.300 -0.033 0.000 1.401 117 I CB -0.355 37.650 38.000 0.008 0.000 1.126 117 I HN 0.118 nan 8.210 nan 0.000 0.429 118 A N 0.485 123.301 122.820 -0.007 0.000 2.265 118 A HA 0.391 4.711 4.320 -0.000 0.000 0.213 118 A C 1.202 178.782 177.584 -0.007 0.000 1.255 118 A CA 0.988 53.021 52.037 -0.006 0.000 0.862 118 A CB -0.610 18.393 19.000 0.006 0.000 0.852 118 A HN 0.431 nan 8.150 nan 0.000 0.484 119 A N -1.552 121.255 122.820 -0.022 0.000 2.524 119 A HA 0.628 4.948 4.320 -0.000 0.000 0.267 119 A C 0.531 178.083 177.584 -0.053 0.000 0.881 119 A CA 0.579 52.610 52.037 -0.010 0.000 1.077 119 A CB -0.149 18.862 19.000 0.019 0.000 1.220 119 A HN 1.181 nan 8.150 nan 0.000 0.488 120 A N -0.053 122.699 122.820 -0.114 0.000 2.843 120 A HA 0.643 4.963 4.320 -0.000 0.000 0.248 120 A C 0.147 177.658 177.584 -0.120 0.000 0.904 120 A CA 0.151 52.080 52.037 -0.180 0.000 1.091 120 A CB -0.226 18.526 19.000 -0.413 0.000 1.208 120 A HN 0.432 nan 8.150 nan 0.000 0.476 121 L N -1.014 120.169 121.223 -0.067 0.000 3.699 121 L HA 0.160 4.500 4.340 -0.000 0.000 0.344 121 L C 1.679 178.530 176.870 -0.032 0.000 1.196 121 L CA 0.629 55.438 54.840 -0.051 0.000 1.202 121 L CB 0.453 42.486 42.059 -0.042 0.000 1.592 121 L HN 0.676 nan 8.230 nan 0.000 0.631 122 E N -0.451 119.740 120.200 -0.014 0.000 2.184 122 E HA 0.025 4.375 4.350 -0.000 0.000 0.194 122 E C 0.656 177.271 176.600 0.025 0.000 0.978 122 E CA -0.363 56.043 56.400 0.009 0.000 0.998 122 E CB -0.038 29.678 29.700 0.027 0.000 1.240 122 E HN 0.241 nan 8.360 nan 0.000 0.492 123 H N 0.000 119.051 119.070 -0.032 0.000 2.539 123 H HA 0.000 4.556 4.556 0.000 0.000 0.296 123 H CA 0.000 56.033 56.048 -0.026 0.000 1.023 123 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 123 H HN 0.000 nan 8.280 nan 0.000 0.496