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 1yax_1_C DATA FIRST_RESID 44 DATA SEQUENCE MDKTTFRLLR GESNLFYTLA KWENNKISVE LPENLDMQSP TMTLIYDETG DATA SEQUENCE KLLWTQRNIP WLIKSIQPEW LKTNGFHEIE TNVDATSTLL SEDHSAQEKL DATA SEQUENCE KEVREDDDDA EMTHSVAVNI YPATARMPQL TIVVVDTIPI ELKRSYMHHH DATA SEQUENCE HHH 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 44 M HA 0.000 nan 4.480 nan 0.000 0.227 44 M C 0.000 176.218 176.300 -0.137 0.000 1.140 44 M CA 0.000 55.199 55.300 -0.169 0.000 0.988 44 M CB 0.000 32.440 32.600 -0.267 0.000 1.302 45 D N 1.590 121.928 120.400 -0.103 0.000 2.488 45 D HA 0.380 5.015 4.640 -0.007 0.000 0.238 45 D C 1.026 177.299 176.300 -0.044 0.000 1.138 45 D CA 1.401 55.366 54.000 -0.058 0.000 0.873 45 D CB 1.674 42.453 40.800 -0.035 0.000 1.183 45 D HN 0.740 nan 8.370 nan 0.000 0.458 46 K N 1.671 122.063 120.400 -0.014 0.000 2.186 46 K HA -0.031 4.285 4.320 -0.007 0.000 0.202 46 K C 2.043 178.698 176.600 0.091 0.000 1.052 46 K CA 1.445 57.749 56.287 0.029 0.000 0.965 46 K CB -0.940 31.567 32.500 0.011 0.000 0.746 46 K HN 0.586 nan 8.250 nan 0.000 0.457 47 T N 0.827 115.416 114.554 0.059 0.000 2.788 47 T HA -0.120 4.226 4.350 -0.007 0.000 0.268 47 T C 2.147 176.889 174.700 0.070 0.000 1.044 47 T CA 1.841 63.979 62.100 0.064 0.000 1.139 47 T CB -0.278 68.618 68.868 0.047 0.000 0.867 47 T HN 0.588 nan 8.240 nan 0.000 0.454 48 T N 1.722 116.312 114.554 0.059 0.000 2.737 48 T HA 0.004 4.350 4.350 -0.007 0.000 0.265 48 T C 1.532 176.281 174.700 0.081 0.000 1.038 48 T CA 0.831 62.966 62.100 0.059 0.000 1.144 48 T CB -0.491 68.392 68.868 0.024 0.000 0.866 48 T HN 0.362 nan 8.240 nan 0.000 0.434 49 F N 2.625 122.519 119.950 -0.093 0.000 2.065 49 F HA -0.164 4.359 4.527 -0.006 0.000 0.298 49 F C 2.445 178.283 175.800 0.065 0.000 1.112 49 F CA 1.471 59.425 58.000 -0.076 0.000 1.212 49 F CB -0.217 38.680 39.000 -0.171 0.000 0.975 49 F HN -0.072 nan 8.300 nan 0.000 0.476 50 R N -0.054 120.476 120.500 0.050 0.000 2.091 50 R HA -0.174 4.162 4.340 -0.007 0.000 0.238 50 R C 2.174 178.442 176.300 -0.052 0.000 1.136 50 R CA 1.679 57.762 56.100 -0.027 0.000 0.959 50 R CB -1.063 29.293 30.300 0.093 0.000 0.856 50 R HN 0.400 nan 8.270 nan 0.000 0.437 51 L N 1.116 122.343 121.223 0.007 0.000 1.994 51 L HA -0.153 4.183 4.340 -0.007 0.000 0.208 51 L C 2.022 178.907 176.870 0.025 0.000 1.071 51 L CA 1.758 56.616 54.840 0.030 0.000 0.745 51 L CB -0.351 41.742 42.059 0.057 0.000 0.892 51 L HN 0.104 nan 8.230 nan 0.000 0.431 52 L N -1.140 120.101 121.223 0.030 0.000 2.095 52 L HA -0.078 4.258 4.340 -0.007 0.000 0.204 52 L C 2.767 179.643 176.870 0.009 0.000 1.080 52 L CA 1.060 55.938 54.840 0.063 0.000 0.759 52 L CB -0.456 41.701 42.059 0.164 0.000 0.914 52 L HN 0.251 nan 8.230 nan 0.000 0.439 53 R N 0.723 121.154 120.500 -0.114 0.000 2.075 53 R HA -0.096 4.240 4.340 -0.007 0.000 0.232 53 R C 2.214 178.471 176.300 -0.071 0.000 1.126 53 R CA 1.584 57.579 56.100 -0.176 0.000 0.963 53 R CB -0.900 29.077 30.300 -0.538 0.000 0.858 53 R HN 0.282 nan 8.270 nan 0.000 0.435 54 G N -0.051 108.701 108.800 -0.080 0.000 2.440 54 G HA2 -0.346 3.610 3.960 -0.007 0.000 0.218 54 G HA3 -0.346 3.610 3.960 -0.007 0.000 0.218 54 G C 1.415 176.351 174.900 0.060 0.000 1.154 54 G CA 1.110 46.209 45.100 -0.002 0.000 0.767 54 G HN 0.459 nan 8.290 nan 0.000 0.552 55 E N 0.483 120.733 120.200 0.084 0.000 2.106 55 E HA -0.075 4.271 4.350 -0.007 0.000 0.192 55 E C 2.651 179.394 176.600 0.238 0.000 0.984 55 E CA 1.310 57.812 56.400 0.170 0.000 0.806 55 E CB -0.470 29.328 29.700 0.165 0.000 0.750 55 E HN 0.281 nan 8.360 nan 0.000 0.458 56 S N -0.202 115.597 115.700 0.165 0.000 2.368 56 S HA -0.141 4.325 4.470 -0.007 0.000 0.225 56 S C 1.717 176.444 174.600 0.212 0.000 1.030 56 S CA 1.475 59.795 58.200 0.199 0.000 0.999 56 S CB -0.399 62.916 63.200 0.192 0.000 0.844 56 S HN 0.321 nan 8.310 nan 0.000 0.459 57 N N 1.198 120.016 118.700 0.198 0.000 2.188 57 N HA -0.019 4.716 4.740 -0.007 0.000 0.184 57 N C 1.662 177.237 175.510 0.108 0.000 1.018 57 N CA 0.866 54.020 53.050 0.174 0.000 0.858 57 N CB -0.724 37.860 38.487 0.162 0.000 0.989 57 N HN 0.332 nan 8.380 nan 0.000 0.426 58 L N -0.119 121.155 121.223 0.085 0.000 2.012 58 L HA -0.067 4.269 4.340 -0.007 0.000 0.210 58 L C 1.866 178.674 176.870 -0.103 0.000 1.073 58 L CA 1.395 56.228 54.840 -0.011 0.000 0.748 58 L CB -0.457 41.591 42.059 -0.019 0.000 0.891 58 L HN -0.005 nan 8.230 nan 0.000 0.431 59 F N -2.120 117.781 119.950 -0.082 0.000 2.234 59 F HA -0.225 4.298 4.527 -0.007 0.000 0.299 59 F C 2.304 177.973 175.800 -0.218 0.000 1.087 59 F CA 1.632 59.538 58.000 -0.157 0.000 1.340 59 F CB -0.538 38.384 39.000 -0.130 0.000 1.031 59 F HN 0.165 nan 8.300 nan 0.000 0.500 60 Y N 1.011 121.187 120.300 -0.206 0.000 2.181 60 Y HA -0.299 4.247 4.550 -0.007 0.000 0.288 60 Y C 2.733 178.479 175.900 -0.256 0.000 1.146 60 Y CA 2.066 59.926 58.100 -0.400 0.000 1.164 60 Y CB -0.726 37.220 38.460 -0.856 0.000 0.982 60 Y HN 0.105 nan 8.280 nan 0.000 0.515 61 T N -1.596 112.778 114.554 -0.300 0.000 2.962 61 T HA -0.140 4.206 4.350 -0.007 0.000 0.270 61 T C 1.529 176.037 174.700 -0.321 0.000 1.088 61 T CA 1.564 63.474 62.100 -0.316 0.000 1.127 61 T CB -0.620 68.167 68.868 -0.135 0.000 0.883 61 T HN 0.431 nan 8.240 nan 0.000 0.493 62 L N 0.482 121.506 121.223 -0.332 0.000 2.585 62 L HA 0.475 4.811 4.340 -0.007 0.000 0.226 62 L C 1.465 178.142 176.870 -0.321 0.000 1.113 62 L CA -0.373 54.270 54.840 -0.329 0.000 0.876 62 L CB -0.245 41.556 42.059 -0.431 0.000 1.072 62 L HN 0.264 nan 8.230 nan 0.000 0.468 63 A N 0.961 123.578 122.820 -0.338 0.000 2.363 63 A HA 0.618 4.934 4.320 -0.007 0.000 0.270 63 A C 0.184 177.642 177.584 -0.211 0.000 1.121 63 A CA -0.080 51.788 52.037 -0.282 0.000 0.800 63 A CB 0.244 19.091 19.000 -0.256 0.000 1.052 63 A HN 0.179 nan 8.150 nan 0.000 0.493 64 K N 2.462 122.789 120.400 -0.121 0.000 2.318 64 K HA 0.577 4.893 4.320 -0.007 0.000 0.249 64 K C -0.973 175.680 176.600 0.088 0.000 0.942 64 K CA -0.497 55.768 56.287 -0.036 0.000 0.808 64 K CB 1.464 33.930 32.500 -0.056 0.000 1.189 64 K HN 1.048 nan 8.250 nan 0.000 0.428 65 W N 1.728 122.981 121.300 -0.079 0.000 2.318 65 W HA 0.587 5.243 4.660 -0.007 0.000 0.315 65 W C -0.657 175.844 176.519 -0.030 0.000 1.033 65 W CA 0.078 57.397 57.345 -0.043 0.000 1.275 65 W CB 0.744 30.187 29.460 -0.028 0.000 1.250 65 W HN 1.015 nan 8.180 nan 0.000 0.421 66 E N 3.644 123.623 120.200 -0.368 0.000 2.308 66 E HA 0.294 4.639 4.350 -0.007 0.000 0.275 66 E C -0.002 176.332 176.600 -0.444 0.000 0.890 66 E CA -0.776 55.434 56.400 -0.317 0.000 0.754 66 E CB 1.114 30.719 29.700 -0.157 0.000 1.207 66 E HN 0.498 nan 8.360 nan 0.000 0.426 67 N N 0.383 118.876 118.700 -0.344 0.000 2.738 67 N HA -0.275 4.461 4.740 -0.007 0.000 0.249 67 N C 0.500 175.767 175.510 -0.406 0.000 1.047 67 N CA 2.520 55.401 53.050 -0.281 0.000 0.707 67 N CB -2.185 36.187 38.487 -0.191 0.000 0.937 67 N HN 2.079 nan 8.380 nan 0.000 0.545 68 N N -1.165 117.163 118.700 -0.620 0.000 2.705 68 N HA -0.266 4.470 4.740 -0.007 0.000 0.255 68 N C -0.026 174.939 175.510 -0.908 0.000 1.008 68 N CA 2.089 54.715 53.050 -0.707 0.000 0.742 68 N CB -1.408 36.974 38.487 -0.174 0.000 0.906 68 N HN 0.982 nan 8.380 nan 0.000 0.541 69 K N -0.378 119.168 120.400 -1.423 0.000 2.589 69 K HA 0.653 4.969 4.320 -0.007 0.000 0.265 69 K C -1.419 174.906 176.600 -0.457 0.000 0.935 69 K CA -0.652 55.221 56.287 -0.690 0.000 0.850 69 K CB 1.389 33.692 32.500 -0.329 0.000 1.372 69 K HN 0.452 nan 8.250 nan 0.000 0.420 70 I N 3.565 124.142 120.570 0.012 0.000 2.385 70 I HA 0.377 4.543 4.170 -0.007 0.000 0.294 70 I C -0.650 175.523 176.117 0.093 0.000 0.988 70 I CA 0.002 61.402 61.300 0.167 0.000 1.265 70 I CB 1.280 39.456 38.000 0.294 0.000 1.388 70 I HN 0.850 nan 8.210 nan 0.000 0.480 71 S N 6.329 122.026 115.700 -0.005 0.000 2.599 71 S HA 0.753 5.219 4.470 -0.007 0.000 0.294 71 S C -1.033 173.440 174.600 -0.212 0.000 1.094 71 S CA -0.725 57.455 58.200 -0.032 0.000 0.931 71 S CB 2.139 65.346 63.200 0.011 0.000 1.093 71 S HN 0.364 nan 8.310 nan 0.000 0.488 72 V N 1.517 121.275 119.914 -0.260 0.000 2.531 72 V HA 0.474 4.590 4.120 -0.007 0.000 0.301 72 V C -0.055 175.925 176.094 -0.191 0.000 1.034 72 V CA -0.693 61.382 62.300 -0.375 0.000 0.865 72 V CB 1.488 32.859 31.823 -0.753 0.000 0.995 72 V HN 1.042 nan 8.190 nan 0.000 0.424 73 E N 3.185 123.262 120.200 -0.205 0.000 2.338 73 E HA 0.283 4.629 4.350 -0.007 0.000 0.272 73 E C -0.877 175.624 176.600 -0.164 0.000 1.029 73 E CA -0.696 55.616 56.400 -0.148 0.000 0.872 73 E CB 1.270 30.882 29.700 -0.147 0.000 1.015 73 E HN 0.540 nan 8.360 nan 0.000 0.417 74 L N 7.765 128.932 121.223 -0.093 0.000 2.283 74 L HA 0.352 4.688 4.340 -0.007 0.000 0.287 74 L C -2.214 174.604 176.870 -0.088 0.000 1.073 74 L CA -1.660 53.130 54.840 -0.083 0.000 0.822 74 L CB 0.596 42.641 42.059 -0.023 0.000 1.186 74 L HN 0.461 nan 8.230 nan 0.000 0.436 75 P HA 0.171 nan 4.420 nan 0.000 0.277 75 P C -0.504 176.759 177.300 -0.061 0.000 1.240 75 P CA -0.497 62.547 63.100 -0.093 0.000 0.798 75 P CB 0.809 32.440 31.700 -0.115 0.000 0.979 76 E N 1.258 121.428 120.200 -0.050 0.000 2.438 76 E HA -0.040 4.306 4.350 -0.007 0.000 0.261 76 E C 0.416 176.997 176.600 -0.032 0.000 1.103 76 E CA 0.002 56.381 56.400 -0.035 0.000 0.959 76 E CB -0.037 29.644 29.700 -0.031 0.000 0.958 76 E HN 0.379 nan 8.360 nan 0.000 0.447 77 N N 0.708 119.395 118.700 -0.022 0.000 2.708 77 N HA -0.246 4.490 4.740 -0.007 0.000 0.249 77 N C -0.752 174.747 175.510 -0.018 0.000 1.097 77 N CA 0.468 53.508 53.050 -0.017 0.000 0.710 77 N CB -1.159 37.318 38.487 -0.016 0.000 1.032 77 N HN 0.232 nan 8.380 nan 0.000 0.551 78 L N 0.758 121.968 121.223 -0.021 0.000 2.312 78 L HA 0.321 4.657 4.340 -0.007 0.000 0.287 78 L C 1.228 178.094 176.870 -0.007 0.000 1.091 78 L CA 0.739 55.567 54.840 -0.020 0.000 0.846 78 L CB -0.003 42.038 42.059 -0.030 0.000 1.219 78 L HN 0.243 nan 8.230 nan 0.000 0.439 79 D N 5.072 125.470 120.400 -0.003 0.000 2.083 79 D HA -0.030 4.606 4.640 -0.007 0.000 0.225 79 D C 0.881 177.185 176.300 0.008 0.000 0.974 79 D CA 1.534 55.536 54.000 0.004 0.000 0.906 79 D CB -0.422 40.382 40.800 0.006 0.000 1.028 79 D HN 0.684 nan 8.370 nan 0.000 0.446 80 M N -0.833 118.774 119.600 0.011 0.000 2.242 80 M HA 0.389 4.865 4.480 -0.007 0.000 0.344 80 M C -0.180 176.128 176.300 0.013 0.000 1.140 80 M CA -0.273 55.034 55.300 0.012 0.000 1.160 80 M CB 1.449 34.060 32.600 0.018 0.000 1.491 80 M HN 0.143 nan 8.290 nan 0.000 0.459 81 Q N 2.592 122.397 119.800 0.009 0.000 2.322 81 Q HA 0.445 4.781 4.340 -0.007 0.000 0.256 81 Q C -0.443 175.568 176.000 0.019 0.000 0.960 81 Q CA 0.293 56.107 55.803 0.019 0.000 0.934 81 Q CB 1.204 29.950 28.738 0.013 0.000 1.200 81 Q HN 1.116 nan 8.270 nan 0.000 0.435 82 S N 4.947 120.677 115.700 0.050 0.000 2.573 82 S HA 0.104 4.570 4.470 -0.007 0.000 0.297 82 S C -1.951 172.673 174.600 0.039 0.000 1.280 82 S CA -0.569 57.666 58.200 0.058 0.000 1.061 82 S CB -0.117 63.143 63.200 0.099 0.000 0.812 82 S HN 0.289 nan 8.310 nan 0.000 0.500 83 P HA 0.287 nan 4.420 nan 0.000 0.225 83 P C -0.683 176.655 177.300 0.063 0.000 1.830 83 P CA -0.185 62.924 63.100 0.014 0.000 1.051 83 P CB -0.367 31.340 31.700 0.011 0.000 1.929 84 T N -1.429 113.161 114.554 0.060 0.000 2.868 84 T HA 0.633 4.979 4.350 -0.007 0.000 0.306 84 T C -0.784 173.934 174.700 0.029 0.000 1.224 84 T CA -0.812 61.324 62.100 0.060 0.000 1.012 84 T CB 1.665 70.575 68.868 0.070 0.000 1.221 84 T HN 0.009 nan 8.240 nan 0.000 0.499 85 M N 2.310 121.908 119.600 -0.004 0.000 2.190 85 M HA 0.450 4.926 4.480 -0.007 0.000 0.312 85 M C -1.185 175.061 176.300 -0.090 0.000 0.990 85 M CA -0.183 55.087 55.300 -0.051 0.000 0.927 85 M CB 1.634 34.189 32.600 -0.075 0.000 1.571 85 M HN 0.949 nan 8.290 nan 0.000 0.427 86 T N 5.470 119.917 114.554 -0.178 0.000 2.829 86 T HA 0.685 5.031 4.350 -0.007 0.000 0.282 86 T C -0.508 174.130 174.700 -0.103 0.000 0.990 86 T CA -0.583 61.363 62.100 -0.257 0.000 1.028 86 T CB 1.129 69.506 68.868 -0.818 0.000 0.951 86 T HN 0.447 nan 8.240 nan 0.000 0.460 87 L N 3.625 124.836 121.223 -0.020 0.000 2.342 87 L HA 0.641 4.977 4.340 -0.007 0.000 0.271 87 L C -0.246 176.667 176.870 0.072 0.000 1.008 87 L CA -0.735 54.111 54.840 0.009 0.000 0.818 87 L CB 1.686 43.763 42.059 0.031 0.000 1.296 87 L HN 0.637 nan 8.230 nan 0.000 0.427 88 I N 2.184 122.765 120.570 0.019 0.000 2.436 88 I HA 0.423 4.589 4.170 -0.007 0.000 0.289 88 I C -1.091 174.994 176.117 -0.055 0.000 1.010 88 I CA -0.587 60.770 61.300 0.095 0.000 1.098 88 I CB 1.907 39.994 38.000 0.144 0.000 1.266 88 I HN 0.412 nan 8.210 nan 0.000 0.434 89 Y N 3.071 123.432 120.300 0.101 0.000 2.562 89 Y HA 0.370 4.916 4.550 -0.007 0.000 0.343 89 Y C 0.028 175.968 175.900 0.066 0.000 1.025 89 Y CA -0.956 57.192 58.100 0.080 0.000 1.082 89 Y CB 1.441 39.933 38.460 0.054 0.000 1.264 89 Y HN 0.571 nan 8.280 nan 0.000 0.478 90 D N -0.029 120.501 120.400 0.218 0.000 2.478 90 D HA 0.243 4.879 4.640 -0.007 0.000 0.263 90 D C 1.051 177.409 176.300 0.095 0.000 1.153 90 D CA 0.096 54.162 54.000 0.110 0.000 1.038 90 D CB 0.185 41.033 40.800 0.080 0.000 1.120 90 D HN 0.717 nan 8.370 nan 0.000 0.564 91 E N -0.791 119.432 120.200 0.039 0.000 2.209 91 E HA -0.160 4.186 4.350 -0.007 0.000 0.196 91 E C 1.873 178.492 176.600 0.032 0.000 0.993 91 E CA 2.025 58.439 56.400 0.025 0.000 0.819 91 E CB -1.325 28.376 29.700 0.002 0.000 0.745 91 E HN 0.564 nan 8.360 nan 0.000 0.477 92 T N -1.690 112.894 114.554 0.050 0.000 2.942 92 T HA 0.320 4.666 4.350 -0.007 0.000 0.265 92 T C 1.739 176.470 174.700 0.052 0.000 1.062 92 T CA 1.618 63.746 62.100 0.048 0.000 1.139 92 T CB -0.009 68.893 68.868 0.057 0.000 0.883 92 T HN 1.141 nan 8.240 nan 0.000 0.468 93 G N 1.330 110.186 108.800 0.094 0.000 2.184 93 G HA2 -0.187 3.769 3.960 -0.007 0.000 0.206 93 G HA3 -0.187 3.769 3.960 -0.007 0.000 0.206 93 G C 0.095 175.151 174.900 0.259 0.000 0.995 93 G CA -0.032 45.138 45.100 0.115 0.000 0.651 93 G HN 0.545 nan 8.290 nan 0.000 0.511 94 K N 0.761 121.286 120.400 0.207 0.000 2.322 94 K HA 0.531 4.847 4.320 -0.007 0.000 0.283 94 K C 0.436 177.116 176.600 0.133 0.000 1.042 94 K CA -0.822 55.560 56.287 0.158 0.000 0.958 94 K CB 0.404 32.965 32.500 0.102 0.000 0.984 94 K HN 0.098 nan 8.250 nan 0.000 0.473 95 L N 6.089 127.305 121.223 -0.013 0.000 2.477 95 L HA 0.026 4.362 4.340 -0.007 0.000 0.272 95 L C 0.353 177.151 176.870 -0.120 0.000 1.157 95 L CA 0.756 55.416 54.840 -0.301 0.000 0.889 95 L CB 0.398 42.278 42.059 -0.298 0.000 1.158 95 L HN 0.825 nan 8.230 nan 0.000 0.473 96 L N 4.176 125.349 121.223 -0.083 0.000 2.470 96 L HA 0.222 4.558 4.340 -0.007 0.000 0.219 96 L C -0.509 176.468 176.870 0.178 0.000 1.071 96 L CA -0.182 54.713 54.840 0.091 0.000 0.850 96 L CB 0.187 42.360 42.059 0.189 0.000 1.040 96 L HN 0.638 nan 8.230 nan 0.000 0.475 97 W N -0.417 120.811 121.300 -0.120 0.000 4.000 97 W HA 0.304 4.960 4.660 -0.007 0.000 0.302 97 W C -0.893 175.536 176.519 -0.149 0.000 1.206 97 W CA -0.580 56.712 57.345 -0.088 0.000 1.286 97 W CB 1.259 30.707 29.460 -0.021 0.000 1.234 97 W HN -0.343 nan 8.180 nan 0.000 0.477 98 T N 3.626 117.874 114.554 -0.509 0.000 2.841 98 T HA 0.187 4.533 4.350 -0.007 0.000 0.283 98 T C 0.404 174.598 174.700 -0.843 0.000 1.000 98 T CA -0.270 61.554 62.100 -0.460 0.000 0.977 98 T CB 2.159 70.822 68.868 -0.342 0.000 0.979 98 T HN 0.718 nan 8.240 nan 0.000 0.446 99 Q N 2.653 122.154 119.800 -0.498 0.000 2.123 99 Q HA 0.127 4.463 4.340 -0.007 0.000 0.199 99 Q C 0.122 175.940 176.000 -0.302 0.000 0.966 99 Q CA 0.971 56.536 55.803 -0.396 0.000 0.845 99 Q CB 0.289 29.016 28.738 -0.018 0.000 0.907 99 Q HN 0.561 nan 8.270 nan 0.000 0.439 100 R N 0.402 120.754 120.500 -0.247 0.000 2.604 100 R HA 0.322 4.658 4.340 -0.007 0.000 0.281 100 R C -1.258 174.917 176.300 -0.208 0.000 1.020 100 R CA -0.640 55.343 56.100 -0.195 0.000 0.899 100 R CB 1.134 31.357 30.300 -0.128 0.000 1.205 100 R HN 0.048 nan 8.270 nan 0.000 0.450 101 N N 3.787 122.377 118.700 -0.184 0.000 2.448 101 N HA 0.172 4.908 4.740 -0.007 0.000 0.250 101 N C -0.727 174.694 175.510 -0.148 0.000 1.136 101 N CA 0.294 53.243 53.050 -0.168 0.000 0.953 101 N CB 0.549 38.952 38.487 -0.140 0.000 1.251 101 N HN 0.447 nan 8.380 nan 0.000 0.502 102 I N 4.468 124.914 120.570 -0.206 0.000 2.460 102 I HA 0.235 4.401 4.170 -0.007 0.000 0.277 102 I C -1.676 174.267 176.117 -0.291 0.000 1.057 102 I CA -2.076 59.071 61.300 -0.256 0.000 1.179 102 I CB 1.577 39.327 38.000 -0.418 0.000 1.329 102 I HN 0.104 nan 8.210 nan 0.000 0.478 103 P HA -0.220 nan 4.420 nan 0.000 0.217 103 P C 1.704 178.977 177.300 -0.044 0.000 1.158 103 P CA 1.889 64.951 63.100 -0.063 0.000 0.887 103 P CB -0.097 31.615 31.700 0.019 0.000 0.792 104 W N 0.132 121.417 121.300 -0.025 0.000 2.358 104 W HA -0.110 4.546 4.660 -0.007 0.000 0.303 104 W C 1.545 178.052 176.519 -0.020 0.000 1.208 104 W CA 0.387 57.719 57.345 -0.021 0.000 1.274 104 W CB -1.594 27.856 29.460 -0.017 0.000 1.138 104 W HN -0.104 nan 8.180 nan 0.000 0.515 105 L N 1.746 122.385 121.223 -0.974 0.000 2.109 105 L HA -0.016 4.320 4.340 -0.007 0.000 0.207 105 L C 2.427 179.082 176.870 -0.358 0.000 1.086 105 L CA 1.718 55.980 54.840 -0.963 0.000 0.760 105 L CB -0.852 40.383 42.059 -1.372 0.000 0.910 105 L HN -0.075 nan 8.230 nan 0.000 0.437 106 I N 0.190 120.594 120.570 -0.276 0.000 2.394 106 I HA -0.236 3.930 4.170 -0.007 0.000 0.251 106 I C 2.723 178.804 176.117 -0.060 0.000 1.136 106 I CA 1.454 62.683 61.300 -0.118 0.000 1.425 106 I CB -0.581 37.352 38.000 -0.112 0.000 1.079 106 I HN 0.336 nan 8.210 nan 0.000 0.425 107 K N 0.030 120.397 120.400 -0.055 0.000 2.366 107 K HA -0.005 4.311 4.320 -0.007 0.000 0.198 107 K C 1.902 178.466 176.600 -0.059 0.000 1.044 107 K CA 1.393 57.659 56.287 -0.034 0.000 0.973 107 K CB -0.873 31.632 32.500 0.008 0.000 0.767 107 K HN 0.330 nan 8.250 nan 0.000 0.475 108 S N 0.321 115.999 115.700 -0.037 0.000 2.489 108 S HA 0.185 4.651 4.470 -0.007 0.000 0.228 108 S C 0.783 175.236 174.600 -0.244 0.000 0.995 108 S CA -0.009 58.166 58.200 -0.042 0.000 0.934 108 S CB -0.203 63.073 63.200 0.127 0.000 0.771 108 S HN 0.519 nan 8.310 nan 0.000 0.522 109 I N 2.943 123.384 120.570 -0.215 0.000 2.329 109 I HA 0.074 4.240 4.170 -0.007 0.000 0.295 109 I C 0.240 176.026 176.117 -0.552 0.000 1.109 109 I CA -0.119 60.997 61.300 -0.306 0.000 1.297 109 I CB 0.324 38.321 38.000 -0.006 0.000 1.433 109 I HN 0.138 nan 8.210 nan 0.000 0.509 110 Q N 8.284 127.375 119.800 -1.181 0.000 2.337 110 Q HA 0.082 4.418 4.340 -0.007 0.000 0.270 110 Q C -1.210 174.424 176.000 -0.611 0.000 1.002 110 Q CA -1.451 53.776 55.803 -0.959 0.000 0.888 110 Q CB 0.899 28.826 28.738 -1.352 0.000 1.222 110 Q HN 0.411 nan 8.270 nan 0.000 0.400 111 P HA -0.209 nan 4.420 nan 0.000 0.218 111 P C 0.982 178.184 177.300 -0.163 0.000 1.148 111 P CA 1.819 64.782 63.100 -0.227 0.000 0.822 111 P CB 0.188 31.799 31.700 -0.148 0.000 0.784 112 E N -0.190 119.920 120.200 -0.149 0.000 2.160 112 E HA -0.208 4.138 4.350 -0.007 0.000 0.195 112 E C 1.735 178.396 176.600 0.101 0.000 0.991 112 E CA 1.241 57.628 56.400 -0.021 0.000 0.810 112 E CB -1.872 27.836 29.700 0.013 0.000 0.742 112 E HN 0.258 nan 8.360 nan 0.000 0.466 113 W N -0.227 120.952 121.300 -0.201 0.000 2.342 113 W HA -0.003 4.653 4.660 -0.006 0.000 0.297 113 W C 1.905 178.311 176.519 -0.188 0.000 1.213 113 W CA 0.737 57.907 57.345 -0.292 0.000 1.251 113 W CB -1.113 27.994 29.460 -0.587 0.000 1.136 113 W HN 0.284 nan 8.180 nan 0.000 0.526 114 L N 1.024 122.247 121.223 0.001 0.000 2.549 114 L HA -0.102 4.234 4.340 -0.007 0.000 0.230 114 L C 2.448 179.291 176.870 -0.046 0.000 1.162 114 L CA 1.994 56.775 54.840 -0.099 0.000 0.834 114 L CB -1.727 40.188 42.059 -0.241 0.000 0.947 114 L HN 0.118 nan 8.230 nan 0.000 0.452 115 K N -0.955 119.442 120.400 -0.005 0.000 2.379 115 K HA 0.259 4.574 4.320 -0.007 0.000 0.194 115 K C 0.999 177.600 176.600 0.001 0.000 1.031 115 K CA 1.004 57.290 56.287 -0.002 0.000 1.037 115 K CB -0.533 31.971 32.500 0.007 0.000 0.824 115 K HN 0.492 nan 8.250 nan 0.000 0.516 116 T N -2.163 112.398 114.554 0.012 0.000 2.841 116 T HA 0.452 4.798 4.350 -0.007 0.000 0.296 116 T C -1.216 173.465 174.700 -0.032 0.000 1.166 116 T CA -0.929 61.167 62.100 -0.007 0.000 1.007 116 T CB 1.088 69.963 68.868 0.011 0.000 1.253 116 T HN 0.057 nan 8.240 nan 0.000 0.511 117 N N 0.618 119.279 118.700 -0.065 0.000 2.442 117 N HA 0.607 5.343 4.740 -0.007 0.000 0.265 117 N C 0.186 175.627 175.510 -0.115 0.000 1.138 117 N CA 0.062 53.044 53.050 -0.114 0.000 0.956 117 N CB 1.119 39.536 38.487 -0.117 0.000 1.067 117 N HN 1.102 nan 8.380 nan 0.000 0.474 118 G N 0.429 109.103 108.800 -0.210 0.000 2.559 118 G HA2 0.584 4.540 3.960 -0.007 0.000 0.291 118 G HA3 0.584 4.540 3.960 -0.007 0.000 0.291 118 G C -1.811 172.754 174.900 -0.559 0.000 1.424 118 G CA -0.675 44.261 45.100 -0.274 0.000 0.786 118 G HN 0.262 nan 8.290 nan 0.000 0.485 119 F N 0.165 119.880 119.950 -0.391 0.000 2.469 119 F HA 0.713 5.236 4.527 -0.006 0.000 0.332 119 F C 0.467 175.816 175.800 -0.752 0.000 1.103 119 F CA -0.308 57.474 58.000 -0.364 0.000 0.979 119 F CB 2.418 41.317 39.000 -0.168 0.000 1.137 119 F HN 0.443 nan 8.300 nan 0.000 0.463 120 H N -0.404 118.501 119.070 -0.275 0.000 2.906 120 H HA 0.639 5.191 4.556 -0.006 0.000 0.337 120 H C -1.262 173.927 175.328 -0.232 0.000 1.257 120 H CA -1.108 54.641 56.048 -0.499 0.000 1.192 120 H CB 1.658 30.519 29.762 -1.501 0.000 1.912 120 H HN 0.473 nan 8.280 nan 0.000 0.573 121 E N 0.478 120.682 120.200 0.006 0.000 2.331 121 E HA 0.431 4.777 4.350 -0.007 0.000 0.275 121 E C -1.076 175.695 176.600 0.286 0.000 0.895 121 E CA -0.550 55.934 56.400 0.140 0.000 0.753 121 E CB 2.821 32.590 29.700 0.114 0.000 1.216 121 E HN 0.294 nan 8.360 nan 0.000 0.434 122 I N 1.979 122.749 120.570 0.334 0.000 2.354 122 I HA 0.181 4.347 4.170 -0.007 0.000 0.286 122 I C -0.033 176.273 176.117 0.315 0.000 1.007 122 I CA -0.432 61.096 61.300 0.380 0.000 1.167 122 I CB 1.270 39.527 38.000 0.429 0.000 1.320 122 I HN 0.459 nan 8.210 nan 0.000 0.458 123 E N 4.962 125.304 120.200 0.236 0.000 2.259 123 E HA 0.319 4.665 4.350 -0.007 0.000 0.281 123 E C -0.445 176.244 176.600 0.149 0.000 1.037 123 E CA 0.125 56.626 56.400 0.168 0.000 0.854 123 E CB 1.029 30.799 29.700 0.117 0.000 1.051 123 E HN 0.617 nan 8.360 nan 0.000 0.409 124 T N 2.806 117.434 114.554 0.124 0.000 2.618 124 T HA 0.354 4.700 4.350 -0.007 0.000 0.286 124 T C -1.220 173.466 174.700 -0.022 0.000 1.027 124 T CA -0.822 61.282 62.100 0.007 0.000 1.063 124 T CB 0.770 69.592 68.868 -0.076 0.000 1.440 124 T HN 0.703 nan 8.240 nan 0.000 0.505 125 N N -0.227 118.409 118.700 -0.105 0.000 2.531 125 N HA 0.517 5.253 4.740 -0.007 0.000 0.290 125 N C 1.456 176.932 175.510 -0.057 0.000 1.257 125 N CA -0.145 52.862 53.050 -0.073 0.000 0.863 125 N CB 1.265 39.695 38.487 -0.095 0.000 1.320 125 N HN 0.490 nan 8.380 nan 0.000 0.538 126 V N 0.222 120.118 119.914 -0.031 0.000 2.407 126 V HA -0.267 3.849 4.120 -0.007 0.000 0.248 126 V C 1.808 177.894 176.094 -0.013 0.000 1.055 126 V CA 2.239 64.536 62.300 -0.004 0.000 1.049 126 V CB -0.684 31.136 31.823 -0.005 0.000 0.662 126 V HN 0.637 nan 8.190 nan 0.000 0.455 127 D N 0.432 120.801 120.400 -0.052 0.000 2.117 127 D HA -0.054 4.582 4.640 -0.007 0.000 0.197 127 D C 2.378 178.630 176.300 -0.080 0.000 0.987 127 D CA 1.710 55.676 54.000 -0.056 0.000 0.829 127 D CB -0.186 40.570 40.800 -0.073 0.000 0.961 127 D HN 0.599 nan 8.370 nan 0.000 0.460 128 A N 0.249 122.945 122.820 -0.208 0.000 1.933 128 A HA -0.138 4.178 4.320 -0.007 0.000 0.218 128 A C 2.340 179.928 177.584 0.007 0.000 1.175 128 A CA 1.855 53.670 52.037 -0.370 0.000 0.628 128 A CB -0.778 17.596 19.000 -1.044 0.000 0.814 128 A HN 0.195 nan 8.150 nan 0.000 0.444 129 T N 0.187 114.784 114.554 0.071 0.000 2.867 129 T HA -0.120 4.226 4.350 -0.007 0.000 0.268 129 T C 2.301 177.118 174.700 0.194 0.000 1.057 129 T CA 1.744 63.985 62.100 0.235 0.000 1.136 129 T CB -0.320 68.731 68.868 0.305 0.000 0.874 129 T HN 0.782 nan 8.240 nan 0.000 0.466 130 S N 0.838 116.612 115.700 0.123 0.000 2.423 130 S HA -0.117 4.349 4.470 -0.007 0.000 0.231 130 S C 2.104 176.778 174.600 0.123 0.000 1.014 130 S CA 1.438 59.702 58.200 0.107 0.000 0.965 130 S CB -0.850 62.389 63.200 0.065 0.000 0.785 130 S HN 0.367 nan 8.310 nan 0.000 0.495 131 T N 2.328 116.973 114.554 0.151 0.000 2.881 131 T HA 0.168 4.514 4.350 -0.007 0.000 0.270 131 T C 1.481 176.283 174.700 0.170 0.000 1.068 131 T CA 1.238 63.448 62.100 0.184 0.000 1.131 131 T CB -0.361 68.689 68.868 0.303 0.000 0.871 131 T HN 0.399 nan 8.240 nan 0.000 0.479 132 L N -0.148 121.184 121.223 0.182 0.000 2.341 132 L HA 0.261 4.597 4.340 -0.007 0.000 0.214 132 L C 0.497 177.426 176.870 0.100 0.000 1.115 132 L CA 0.410 55.313 54.840 0.106 0.000 0.820 132 L CB -0.142 41.964 42.059 0.077 0.000 0.944 132 L HN 0.172 nan 8.230 nan 0.000 0.452 133 L N -0.990 120.314 121.223 0.135 0.000 2.334 133 L HA 0.286 4.621 4.340 -0.007 0.000 0.275 133 L C 0.582 177.524 176.870 0.121 0.000 1.036 133 L CA -0.276 54.657 54.840 0.154 0.000 0.807 133 L CB 1.878 44.077 42.059 0.234 0.000 1.231 133 L HN -0.156 nan 8.230 nan 0.000 0.438 134 S N 0.710 116.473 115.700 0.105 0.000 2.568 134 S HA 0.084 4.550 4.470 -0.007 0.000 0.282 134 S C 1.271 175.935 174.600 0.107 0.000 1.338 134 S CA 0.389 58.640 58.200 0.084 0.000 1.045 134 S CB 1.358 64.593 63.200 0.058 0.000 0.873 134 S HN 0.768 nan 8.310 nan 0.000 0.516 135 E N 1.986 122.232 120.200 0.076 0.000 2.267 135 E HA -0.132 4.213 4.350 -0.007 0.000 0.197 135 E C 1.492 178.136 176.600 0.073 0.000 0.998 135 E CA 1.955 58.395 56.400 0.067 0.000 0.830 135 E CB -1.516 28.212 29.700 0.048 0.000 0.751 135 E HN 0.926 nan 8.360 nan 0.000 0.491 136 D N -1.239 119.212 120.400 0.085 0.000 2.346 136 D HA 0.046 4.682 4.640 -0.007 0.000 0.206 136 D C 1.046 177.426 176.300 0.132 0.000 1.001 136 D CA 0.159 54.210 54.000 0.085 0.000 0.871 136 D CB -0.523 40.318 40.800 0.068 0.000 0.943 136 D HN 0.756 nan 8.370 nan 0.000 0.518 137 H N 0.563 119.653 119.070 0.034 0.000 2.897 137 H HA 0.169 4.720 4.556 -0.007 0.000 0.347 137 H C 1.683 177.032 175.328 0.035 0.000 1.068 137 H CA 0.478 56.548 56.048 0.038 0.000 1.426 137 H CB 1.405 31.195 29.762 0.046 0.000 1.410 137 H HN 0.274 nan 8.280 nan 0.000 0.597 138 S N 2.824 118.410 115.700 -0.190 0.000 2.515 138 S HA -0.051 4.415 4.470 -0.007 0.000 0.231 138 S C 1.870 176.313 174.600 -0.262 0.000 0.987 138 S CA 0.330 58.424 58.200 -0.177 0.000 0.936 138 S CB 0.159 63.306 63.200 -0.090 0.000 0.766 138 S HN 0.651 nan 8.310 nan 0.000 0.528 139 A N 1.097 123.613 122.820 -0.506 0.000 2.169 139 A HA 0.114 4.430 4.320 -0.007 0.000 0.212 139 A C 2.230 179.742 177.584 -0.119 0.000 1.153 139 A CA 0.303 52.173 52.037 -0.279 0.000 0.756 139 A CB -0.382 18.447 19.000 -0.285 0.000 0.813 139 A HN 0.446 nan 8.150 nan 0.000 0.471 140 Q N 0.077 119.825 119.800 -0.087 0.000 2.234 140 Q HA -0.236 4.100 4.340 -0.007 0.000 0.206 140 Q C 1.855 177.846 176.000 -0.016 0.000 0.980 140 Q CA 1.877 57.674 55.803 -0.011 0.000 0.869 140 Q CB -0.173 28.578 28.738 0.021 0.000 0.912 140 Q HN 1.004 nan 8.270 nan 0.000 0.436 141 E N 0.624 120.804 120.200 -0.034 0.000 2.170 141 E HA -0.082 4.264 4.350 -0.007 0.000 0.191 141 E C 1.592 178.177 176.600 -0.025 0.000 0.981 141 E CA 0.469 56.855 56.400 -0.024 0.000 0.830 141 E CB 0.123 29.809 29.700 -0.023 0.000 0.775 141 E HN 0.150 nan 8.360 nan 0.000 0.470 142 K N 0.572 120.950 120.400 -0.038 0.000 2.097 142 K HA -0.065 4.251 4.320 -0.007 0.000 0.206 142 K C 2.183 178.772 176.600 -0.018 0.000 1.049 142 K CA 1.283 57.552 56.287 -0.030 0.000 0.933 142 K CB -0.104 32.372 32.500 -0.039 0.000 0.717 142 K HN 0.209 nan 8.250 nan 0.000 0.442 143 L N 1.093 122.309 121.223 -0.012 0.000 2.131 143 L HA -0.220 4.116 4.340 -0.007 0.000 0.210 143 L C 2.896 179.765 176.870 -0.001 0.000 1.092 143 L CA 1.578 56.419 54.840 0.002 0.000 0.759 143 L CB -0.604 41.466 42.059 0.019 0.000 0.903 143 L HN 0.245 nan 8.230 nan 0.000 0.435 144 K N 0.255 120.653 120.400 -0.003 0.000 2.097 144 K HA -0.136 4.180 4.320 -0.007 0.000 0.205 144 K C 2.079 178.675 176.600 -0.007 0.000 1.050 144 K CA 1.601 57.886 56.287 -0.003 0.000 0.938 144 K CB -1.377 31.121 32.500 -0.003 0.000 0.718 144 K HN 0.519 nan 8.250 nan 0.000 0.442 145 E N 0.361 120.555 120.200 -0.010 0.000 2.208 145 E HA 0.068 4.414 4.350 -0.007 0.000 0.193 145 E C 2.215 178.808 176.600 -0.012 0.000 0.988 145 E CA 1.155 57.548 56.400 -0.011 0.000 0.828 145 E CB -0.663 29.029 29.700 -0.013 0.000 0.763 145 E HN 0.353 nan 8.360 nan 0.000 0.478 146 V N 0.523 120.430 119.914 -0.011 0.000 2.453 146 V HA -0.118 3.998 4.120 -0.007 0.000 0.247 146 V C 2.573 178.661 176.094 -0.011 0.000 1.048 146 V CA 1.680 63.973 62.300 -0.012 0.000 1.049 146 V CB -0.364 31.453 31.823 -0.011 0.000 0.672 146 V HN 0.479 nan 8.190 nan 0.000 0.457 147 R N 0.292 120.787 120.500 -0.009 0.000 2.189 147 R HA -0.165 4.171 4.340 -0.007 0.000 0.223 147 R C 2.241 178.535 176.300 -0.010 0.000 1.092 147 R CA 1.586 57.680 56.100 -0.009 0.000 0.989 147 R CB 0.091 30.387 30.300 -0.007 0.000 0.876 147 R HN 0.843 nan 8.270 nan 0.000 0.457 148 E N -1.170 119.024 120.200 -0.010 0.000 2.251 148 E HA -0.062 4.284 4.350 -0.007 0.000 0.194 148 E C 0.980 177.573 176.600 -0.011 0.000 0.964 148 E CA 0.146 56.540 56.400 -0.010 0.000 0.868 148 E CB -0.107 29.588 29.700 -0.009 0.000 0.828 148 E HN 0.205 nan 8.360 nan 0.000 0.481 149 D N 1.270 121.663 120.400 -0.012 0.000 2.097 149 D HA -0.108 4.528 4.640 -0.007 0.000 0.195 149 D C 0.017 176.309 176.300 -0.013 0.000 0.989 149 D CA 1.368 55.360 54.000 -0.013 0.000 0.827 149 D CB 0.149 40.939 40.800 -0.015 0.000 0.966 149 D HN 0.096 nan 8.370 nan 0.000 0.456 150 D N -0.377 120.015 120.400 -0.013 0.000 2.381 150 D HA 0.055 4.691 4.640 -0.007 0.000 0.245 150 D C 0.074 176.366 176.300 -0.013 0.000 1.297 150 D CA -0.420 53.573 54.000 -0.012 0.000 0.931 150 D CB 0.689 41.481 40.800 -0.013 0.000 1.334 150 D HN -0.183 nan 8.370 nan 0.000 0.535 151 D N 1.498 121.891 120.400 -0.012 0.000 3.725 151 D HA -0.315 4.321 4.640 -0.007 0.000 0.413 151 D C 0.997 177.287 176.300 -0.016 0.000 1.205 151 D CA 2.378 56.370 54.000 -0.013 0.000 1.211 151 D CB -0.827 39.966 40.800 -0.013 0.000 0.901 151 D HN 0.555 nan 8.370 nan 0.000 0.578 152 D N 0.029 120.420 120.400 -0.015 0.000 2.889 152 D HA 0.603 5.238 4.640 -0.007 0.000 0.243 152 D C 0.335 176.626 176.300 -0.015 0.000 1.270 152 D CA 0.294 54.284 54.000 -0.017 0.000 0.838 152 D CB -0.669 40.122 40.800 -0.015 0.000 1.040 152 D HN 0.660 nan 8.370 nan 0.000 0.480 153 A N 1.211 124.023 122.820 -0.014 0.000 2.440 153 A HA 0.507 4.823 4.320 -0.007 0.000 0.251 153 A C 0.577 178.155 177.584 -0.010 0.000 1.089 153 A CA -0.286 51.744 52.037 -0.012 0.000 0.779 153 A CB 0.147 19.140 19.000 -0.012 0.000 1.022 153 A HN 0.637 nan 8.150 nan 0.000 0.492 154 E N 2.954 123.150 120.200 -0.006 0.000 2.249 154 E HA 0.550 4.896 4.350 -0.007 0.000 0.280 154 E C -0.881 175.721 176.600 0.004 0.000 1.016 154 E CA -0.722 55.679 56.400 0.002 0.000 0.830 154 E CB 0.938 30.644 29.700 0.009 0.000 1.081 154 E HN 0.484 nan 8.360 nan 0.000 0.395 155 M N 2.314 121.925 119.600 0.018 0.000 2.456 155 M HA 0.339 4.815 4.480 -0.007 0.000 0.324 155 M C -0.776 175.538 176.300 0.024 0.000 1.124 155 M CA -0.692 54.609 55.300 0.001 0.000 0.959 155 M CB 1.866 34.489 32.600 0.038 0.000 1.692 155 M HN 0.563 nan 8.290 nan 0.000 0.444 156 T N 1.778 116.289 114.554 -0.073 0.000 2.812 156 T HA 0.532 4.878 4.350 -0.007 0.000 0.282 156 T C -0.926 173.690 174.700 -0.140 0.000 0.990 156 T CA -0.567 61.531 62.100 -0.003 0.000 0.960 156 T CB 0.763 69.640 68.868 0.015 0.000 0.948 156 T HN 0.488 nan 8.240 nan 0.000 0.438 157 H N 0.509 119.665 119.070 0.144 0.000 2.466 157 H HA 0.549 5.101 4.556 -0.007 0.000 0.338 157 H C 0.140 175.548 175.328 0.134 0.000 1.091 157 H CA -0.377 55.758 56.048 0.145 0.000 1.207 157 H CB 1.101 30.973 29.762 0.183 0.000 1.466 157 H HN 0.468 nan 8.280 nan 0.000 0.493 158 S N 1.778 117.599 115.700 0.203 0.000 2.580 158 S HA 0.401 4.867 4.470 -0.007 0.000 0.274 158 S C -0.302 174.410 174.600 0.186 0.000 1.329 158 S CA -0.629 57.673 58.200 0.169 0.000 1.036 158 S CB 0.676 63.963 63.200 0.145 0.000 0.919 158 S HN 0.326 nan 8.310 nan 0.000 0.515 159 V N 1.302 121.309 119.914 0.155 0.000 2.733 159 V HA 0.775 4.891 4.120 -0.007 0.000 0.306 159 V C -0.428 175.695 176.094 0.048 0.000 1.084 159 V CA -0.802 61.563 62.300 0.107 0.000 0.905 159 V CB 1.694 33.563 31.823 0.076 0.000 1.010 159 V HN 0.971 nan 8.190 nan 0.000 0.424 160 A N 3.895 126.703 122.820 -0.021 0.000 2.356 160 A HA 0.910 5.226 4.320 -0.007 0.000 0.310 160 A C -1.077 176.373 177.584 -0.224 0.000 1.075 160 A CA -0.593 51.261 52.037 -0.305 0.000 0.746 160 A CB 1.818 20.663 19.000 -0.258 0.000 1.221 160 A HN 0.759 nan 8.150 nan 0.000 0.443 161 V N 3.043 122.773 119.914 -0.307 0.000 2.409 161 V HA 0.464 4.580 4.120 -0.007 0.000 0.291 161 V C -0.016 175.957 176.094 -0.203 0.000 1.020 161 V CA -0.613 61.595 62.300 -0.153 0.000 0.848 161 V CB 1.345 33.121 31.823 -0.077 0.000 0.990 161 V HN 0.935 nan 8.190 nan 0.000 0.430 162 N N 3.847 122.470 118.700 -0.128 0.000 2.249 162 N HA 0.635 5.371 4.740 -0.007 0.000 0.296 162 N C -1.445 173.898 175.510 -0.280 0.000 1.051 162 N CA -0.687 52.219 53.050 -0.240 0.000 0.815 162 N CB 2.043 40.356 38.487 -0.290 0.000 1.487 162 N HN 0.566 nan 8.380 nan 0.000 0.475 163 I N 3.136 123.482 120.570 -0.374 0.000 2.359 163 I HA 0.249 4.415 4.170 -0.007 0.000 0.294 163 I C -1.024 174.793 176.117 -0.500 0.000 0.987 163 I CA -0.609 60.534 61.300 -0.261 0.000 1.225 163 I CB 0.892 38.807 38.000 -0.141 0.000 1.366 163 I HN 0.468 nan 8.210 nan 0.000 0.466 164 Y N 6.635 126.861 120.300 -0.123 0.000 2.402 164 Y HA 0.379 4.925 4.550 -0.007 0.000 0.332 164 Y C -2.213 173.615 175.900 -0.120 0.000 0.960 164 Y CA -2.792 55.175 58.100 -0.222 0.000 1.228 164 Y CB 0.596 38.808 38.460 -0.412 0.000 1.120 164 Y HN 0.373 nan 8.280 nan 0.000 0.491 165 P HA -0.000 nan 4.420 nan 0.000 0.267 165 P C -0.344 176.968 177.300 0.019 0.000 1.201 165 P CA -0.069 63.024 63.100 -0.013 0.000 0.775 165 P CB 0.691 32.373 31.700 -0.030 0.000 0.854 166 A N 2.452 125.271 122.820 -0.002 0.000 2.511 166 A HA 0.344 4.660 4.320 -0.007 0.000 0.242 166 A C 0.558 178.146 177.584 0.007 0.000 1.069 166 A CA 0.827 52.855 52.037 -0.014 0.000 0.763 166 A CB -0.529 18.445 19.000 -0.044 0.000 1.001 166 A HN 0.503 nan 8.150 nan 0.000 0.498 167 T N 0.903 115.467 114.554 0.017 0.000 2.883 167 T HA 0.548 4.894 4.350 -0.007 0.000 0.284 167 T C 1.685 176.394 174.700 0.015 0.000 1.041 167 T CA 0.225 62.345 62.100 0.033 0.000 1.007 167 T CB 1.561 70.476 68.868 0.079 0.000 1.220 167 T HN 1.012 nan 8.240 nan 0.000 0.552 168 A N 0.846 123.679 122.820 0.022 0.000 1.917 168 A HA -0.112 4.204 4.320 -0.007 0.000 0.219 168 A C 1.817 179.417 177.584 0.026 0.000 1.182 168 A CA 1.560 53.609 52.037 0.021 0.000 0.633 168 A CB -0.338 18.677 19.000 0.024 0.000 0.819 168 A HN 0.681 nan 8.150 nan 0.000 0.448 169 R N -2.510 118.008 120.500 0.030 0.000 2.507 169 R HA 0.435 4.771 4.340 -0.007 0.000 0.298 169 R C -0.614 175.713 176.300 0.045 0.000 0.999 169 R CA 0.039 56.171 56.100 0.053 0.000 1.082 169 R CB 0.179 30.508 30.300 0.048 0.000 1.246 169 R HN 0.509 nan 8.270 nan 0.000 0.553 170 M N 1.251 120.827 119.600 -0.038 0.000 2.307 170 M HA 0.296 4.772 4.480 -0.007 0.000 0.279 170 M C -2.781 173.378 176.300 -0.234 0.000 1.080 170 M CA -1.884 53.321 55.300 -0.159 0.000 0.964 170 M CB 2.590 35.160 32.600 -0.049 0.000 1.825 170 M HN -0.204 nan 8.290 nan 0.000 0.489 171 P HA 0.111 nan 4.420 nan 0.000 0.276 171 P C -1.224 175.951 177.300 -0.209 0.000 1.261 171 P CA -0.319 62.560 63.100 -0.368 0.000 0.800 171 P CB 0.497 31.832 31.700 -0.609 0.000 1.066 172 Q N 0.228 119.956 119.800 -0.121 0.000 2.269 172 Q HA 0.070 4.406 4.340 -0.007 0.000 0.300 172 Q C -1.191 174.805 176.000 -0.008 0.000 1.070 172 Q CA 0.133 55.914 55.803 -0.036 0.000 0.957 172 Q CB -0.046 28.676 28.738 -0.027 0.000 1.131 172 Q HN 0.225 nan 8.270 nan 0.000 0.377 173 L N 4.160 125.436 121.223 0.089 0.000 2.325 173 L HA 0.379 4.715 4.340 -0.007 0.000 0.281 173 L C -0.544 176.466 176.870 0.233 0.000 1.004 173 L CA 0.016 54.947 54.840 0.152 0.000 0.823 173 L CB 2.049 44.224 42.059 0.194 0.000 1.236 173 L HN 0.551 nan 8.230 nan 0.000 0.415 174 T N 5.578 120.257 114.554 0.209 0.000 2.770 174 T HA 0.605 4.951 4.350 -0.007 0.000 0.297 174 T C 0.121 174.988 174.700 0.278 0.000 0.997 174 T CA -0.153 62.069 62.100 0.203 0.000 0.949 174 T CB 0.299 69.238 68.868 0.118 0.000 0.941 174 T HN 0.254 nan 8.240 nan 0.000 0.457 175 I N 3.230 123.970 120.570 0.283 0.000 2.377 175 I HA 0.511 4.677 4.170 -0.007 0.000 0.293 175 I C -0.411 175.811 176.117 0.175 0.000 0.987 175 I CA -1.076 60.374 61.300 0.250 0.000 1.185 175 I CB 1.777 39.934 38.000 0.262 0.000 1.341 175 I HN 0.226 nan 8.210 nan 0.000 0.455 176 V N 6.936 126.953 119.914 0.172 0.000 2.444 176 V HA 0.415 4.531 4.120 -0.007 0.000 0.294 176 V C -0.224 175.910 176.094 0.066 0.000 1.022 176 V CA -0.659 61.715 62.300 0.123 0.000 0.850 176 V CB 2.041 33.987 31.823 0.206 0.000 0.992 176 V HN 0.403 nan 8.190 nan 0.000 0.426 177 V N 5.443 125.380 119.914 0.038 0.000 2.448 177 V HA 0.513 4.628 4.120 -0.007 0.000 0.295 177 V C -0.234 175.893 176.094 0.054 0.000 1.025 177 V CA -0.667 61.646 62.300 0.021 0.000 0.859 177 V CB 2.012 33.851 31.823 0.027 0.000 0.988 177 V HN 0.603 nan 8.190 nan 0.000 0.431 178 V N 3.142 123.085 119.914 0.048 0.000 2.398 178 V HA 0.337 4.453 4.120 -0.007 0.000 0.286 178 V C 0.004 176.160 176.094 0.104 0.000 1.026 178 V CA -0.594 61.755 62.300 0.082 0.000 0.868 178 V CB 1.762 33.606 31.823 0.036 0.000 0.982 178 V HN 0.894 nan 8.190 nan 0.000 0.443 179 D N 3.578 124.072 120.400 0.156 0.000 2.358 179 D HA 0.039 4.675 4.640 -0.007 0.000 0.258 179 D C 1.362 177.831 176.300 0.281 0.000 1.223 179 D CA 0.329 54.436 54.000 0.179 0.000 0.886 179 D CB 1.702 42.602 40.800 0.168 0.000 1.120 179 D HN 0.769 nan 8.370 nan 0.000 0.482 180 T N 1.367 116.061 114.554 0.233 0.000 3.088 180 T HA 0.133 4.478 4.350 -0.007 0.000 0.259 180 T C 1.336 176.266 174.700 0.383 0.000 1.122 180 T CA -0.007 62.262 62.100 0.283 0.000 1.095 180 T CB 0.046 69.005 68.868 0.152 0.000 0.930 180 T HN 0.340 nan 8.240 nan 0.000 0.508 181 I N 4.099 124.832 120.570 0.272 0.000 2.325 181 I HA 0.324 4.490 4.170 -0.007 0.000 0.291 181 I C -2.282 173.854 176.117 0.031 0.000 1.019 181 I CA -2.865 58.542 61.300 0.179 0.000 1.302 181 I CB 1.443 39.535 38.000 0.153 0.000 1.401 181 I HN 0.003 nan 8.210 nan 0.000 0.485 182 P HA 0.199 nan 4.420 nan 0.000 0.274 182 P C 0.831 178.033 177.300 -0.164 0.000 1.231 182 P CA -0.206 62.644 63.100 -0.418 0.000 0.790 182 P CB 1.341 32.771 31.700 -0.451 0.000 0.951 183 I N 0.948 121.436 120.570 -0.137 0.000 2.335 183 I HA -0.278 3.888 4.170 -0.007 0.000 0.251 183 I C 1.915 177.996 176.117 -0.061 0.000 1.129 183 I CA 1.705 62.965 61.300 -0.066 0.000 1.402 183 I CB -0.634 37.339 38.000 -0.045 0.000 1.069 183 I HN 0.355 nan 8.210 nan 0.000 0.424 184 E N 0.564 120.722 120.200 -0.071 0.000 2.265 184 E HA -0.118 4.228 4.350 -0.007 0.000 0.196 184 E C 1.577 178.147 176.600 -0.050 0.000 0.996 184 E CA 0.934 57.301 56.400 -0.055 0.000 0.832 184 E CB -0.047 29.624 29.700 -0.049 0.000 0.756 184 E HN 0.504 nan 8.360 nan 0.000 0.491 185 L N -0.614 120.582 121.223 -0.046 0.000 2.857 185 L HA 0.218 4.554 4.340 -0.007 0.000 0.249 185 L C 1.473 178.330 176.870 -0.023 0.000 1.172 185 L CA -0.250 54.571 54.840 -0.032 0.000 0.980 185 L CB 0.281 42.326 42.059 -0.023 0.000 1.299 185 L HN -0.097 nan 8.230 nan 0.000 0.535 186 K N 1.831 122.216 120.400 -0.026 0.000 2.044 186 K HA -0.104 4.212 4.320 -0.007 0.000 0.210 186 K C 1.360 177.953 176.600 -0.013 0.000 1.049 186 K CA 1.407 57.687 56.287 -0.012 0.000 0.927 186 K CB -0.184 32.305 32.500 -0.018 0.000 0.713 186 K HN 0.321 nan 8.250 nan 0.000 0.443 187 R N -0.023 120.452 120.500 -0.040 0.000 2.540 187 R HA 0.336 4.672 4.340 -0.007 0.000 0.287 187 R C 0.985 177.277 176.300 -0.013 0.000 0.980 187 R CA 0.161 56.232 56.100 -0.050 0.000 0.966 187 R CB 0.496 30.703 30.300 -0.154 0.000 1.106 187 R HN 0.339 nan 8.270 nan 0.000 0.480 188 S N -1.033 114.705 115.700 0.064 0.000 2.527 188 S HA 0.102 4.567 4.470 -0.007 0.000 0.222 188 S C 0.529 175.247 174.600 0.196 0.000 0.985 188 S CA 0.932 59.200 58.200 0.114 0.000 0.921 188 S CB -0.774 62.504 63.200 0.129 0.000 0.772 188 S HN 1.189 nan 8.310 nan 0.000 0.529 189 Y N -1.723 118.527 120.300 -0.084 0.000 2.689 189 Y HA 0.704 5.250 4.550 -0.007 0.000 0.333 189 Y C -1.092 174.708 175.900 -0.166 0.000 1.208 189 Y CA -1.781 56.258 58.100 -0.101 0.000 1.055 189 Y CB 1.199 39.612 38.460 -0.079 0.000 1.304 189 Y HN 0.026 nan 8.280 nan 0.000 0.455 190 M N 2.970 122.415 119.600 -0.258 0.000 2.190 190 M HA 0.451 4.927 4.480 -0.007 0.000 0.312 190 M C -1.589 174.575 176.300 -0.228 0.000 0.990 190 M CA -0.438 54.640 55.300 -0.369 0.000 0.927 190 M CB 1.124 33.619 32.600 -0.174 0.000 1.571 190 M HN 0.963 nan 8.290 nan 0.000 0.427 191 H N 2.355 121.305 119.070 -0.201 0.000 2.948 191 H HA 0.064 4.617 4.556 -0.006 0.000 0.351 191 H C -0.881 174.420 175.328 -0.045 0.000 1.079 191 H CA 0.710 56.731 56.048 -0.045 0.000 1.407 191 H CB 0.359 30.077 29.762 -0.072 0.000 1.373 191 H HN 0.530 nan 8.280 nan 0.000 0.605 192 H N 1.284 120.379 119.070 0.042 0.000 2.609 192 H HA 0.236 4.788 4.556 -0.006 0.000 0.344 192 H C -1.076 174.244 175.328 -0.013 0.000 1.040 192 H CA -0.968 55.038 56.048 -0.070 0.000 1.216 192 H CB 0.431 30.180 29.762 -0.021 0.000 1.529 192 H HN 0.695 nan 8.280 nan 0.000 0.519 193 H N 4.494 123.356 119.070 -0.347 0.000 3.067 193 H HA 0.108 4.661 4.556 -0.006 0.000 0.265 193 H C -0.047 174.888 175.328 -0.655 0.000 1.234 193 H CA -0.185 55.664 56.048 -0.332 0.000 1.452 193 H CB 0.072 29.760 29.762 -0.122 0.000 1.527 193 H HN 0.522 nan 8.280 nan 0.000 0.486 194 H N 4.388 123.176 119.070 -0.469 0.000 2.467 194 H HA 0.179 4.732 4.556 -0.006 0.000 0.326 194 H C -0.598 174.552 175.328 -0.297 0.000 1.094 194 H CA -1.114 54.661 56.048 -0.454 0.000 1.253 194 H CB 0.659 30.268 29.762 -0.254 0.000 1.439 194 H HN 0.681 nan 8.280 nan 0.000 0.479 195 H N 4.177 123.104 119.070 -0.237 0.000 2.492 195 H HA 0.256 4.808 4.556 -0.006 0.000 0.345 195 H C -0.230 174.923 175.328 -0.292 0.000 1.136 195 H CA -0.531 55.388 56.048 -0.216 0.000 1.202 195 H CB 1.594 31.318 29.762 -0.064 0.000 1.524 195 H HN 0.865 nan 8.280 nan 0.000 0.506 196 H N 0.000 118.929 119.070 -0.236 0.000 2.539 196 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 196 H CA 0.000 55.956 56.048 -0.153 0.000 1.023 196 H CB 0.000 29.647 29.762 -0.192 0.000 1.292 196 H HN 0.000 nan 8.280 nan 0.000 0.496