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 2r7y_1_A DATA FIRST_RESID 62 DATA SEQUENCE EIIWESLSVD VGSQGNPGIV EYKGVDTKTG EVLFEREPIP IGTNNMGEFL DATA SEQUENCE AIVHGLRYLK ERNSRKPIYS NSQTAIKWVK DKKAKSTLVR NEETALIWKL DATA SEQUENCE VDEAEEWLNT HTYETPILKW QTDKWGEIKA DY 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 E HA 0.000 nan 4.350 nan 0.000 0.291 62 E C 0.000 176.380 176.600 -0.367 0.000 1.382 62 E CA 0.000 56.334 56.400 -0.110 0.000 0.976 62 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 63 I N 2.164 122.245 120.570 -0.815 0.000 2.471 63 I HA 0.184 4.378 4.170 0.041 0.000 0.286 63 I C 0.213 175.895 176.117 -0.725 0.000 1.079 63 I CA -0.513 60.065 61.300 -1.204 0.000 1.398 63 I CB 0.453 37.332 38.000 -1.868 0.000 1.403 63 I HN 0.413 nan 8.210 nan 0.000 0.530 64 I N 6.355 126.746 120.570 -0.299 0.000 2.269 64 I HA 0.021 4.215 4.170 0.041 0.000 0.293 64 I C 0.260 176.332 176.117 -0.075 0.000 1.106 64 I CA -0.087 61.158 61.300 -0.092 0.000 1.248 64 I CB 0.252 38.260 38.000 0.013 0.000 1.444 64 I HN 0.743 nan 8.210 nan 0.000 0.497 65 W N 2.935 124.285 121.300 0.083 0.000 2.425 65 W HA -0.101 4.581 4.660 0.036 0.000 0.277 65 W C 1.382 177.951 176.519 0.084 0.000 1.231 65 W CA 0.101 57.493 57.345 0.079 0.000 1.248 65 W CB 0.059 29.531 29.460 0.021 0.000 1.117 65 W HN 0.446 nan 8.180 nan 0.000 0.568 66 E N 1.668 122.013 120.200 0.242 0.000 1.892 66 E HA 0.154 4.529 4.350 0.041 0.000 0.271 66 E C -0.210 176.461 176.600 0.120 0.000 1.146 66 E CA -0.146 56.352 56.400 0.163 0.000 1.096 66 E CB -0.311 29.462 29.700 0.122 0.000 1.155 66 E HN 0.009 nan 8.360 nan 0.000 0.458 67 S N 2.133 117.916 115.700 0.137 0.000 2.672 67 S HA 0.484 4.979 4.470 0.041 0.000 0.271 67 S C -1.355 173.309 174.600 0.107 0.000 1.171 67 S CA -1.117 57.142 58.200 0.099 0.000 0.817 67 S CB 1.178 64.432 63.200 0.089 0.000 1.150 67 S HN 0.220 nan 8.310 nan 0.000 0.478 68 L N 1.317 122.587 121.223 0.078 0.000 2.313 68 L HA 0.809 5.173 4.340 0.041 0.000 0.283 68 L C -0.763 176.135 176.870 0.047 0.000 1.013 68 L CA 0.082 54.950 54.840 0.046 0.000 0.816 68 L CB 1.747 43.844 42.059 0.062 0.000 1.236 68 L HN 0.808 nan 8.230 nan 0.000 0.419 69 S N 3.937 119.623 115.700 -0.023 0.000 2.454 69 S HA 0.797 5.292 4.470 0.041 0.000 0.306 69 S C -0.696 173.823 174.600 -0.136 0.000 1.100 69 S CA -0.536 57.636 58.200 -0.047 0.000 1.087 69 S CB 1.568 64.655 63.200 -0.188 0.000 1.019 69 S HN 0.667 nan 8.310 nan 0.000 0.480 70 V N 0.368 120.232 119.914 -0.083 0.000 2.864 70 V HA 0.936 5.080 4.120 0.041 0.000 0.314 70 V C -1.127 174.936 176.094 -0.051 0.000 1.073 70 V CA -0.758 61.489 62.300 -0.089 0.000 0.956 70 V CB 2.136 33.953 31.823 -0.011 0.000 1.023 70 V HN 0.730 nan 8.190 nan 0.000 0.435 71 D N 0.541 120.945 120.400 0.008 0.000 2.654 71 D HA 0.515 5.179 4.640 0.041 0.000 0.231 71 D C -1.435 174.990 176.300 0.208 0.000 1.239 71 D CA -0.212 53.829 54.000 0.069 0.000 0.790 71 D CB 2.533 43.358 40.800 0.042 0.000 1.480 71 D HN 0.746 nan 8.370 nan 0.000 0.442 72 V N 1.156 121.151 119.914 0.135 0.000 2.837 72 V HA 0.958 5.103 4.120 0.041 0.000 0.310 72 V C 0.121 176.153 176.094 -0.103 0.000 1.059 72 V CA 0.250 62.602 62.300 0.087 0.000 1.004 72 V CB 1.463 33.304 31.823 0.029 0.000 1.045 72 V HN 0.636 nan 8.190 nan 0.000 0.465 73 G N 2.809 111.317 108.800 -0.487 0.000 2.638 73 G HA2 0.688 4.672 3.960 0.041 0.000 0.302 73 G HA3 0.688 4.672 3.960 0.041 0.000 0.302 73 G C -0.936 173.691 174.900 -0.456 0.000 1.365 73 G CA 0.115 44.703 45.100 -0.855 0.000 0.987 73 G HN 1.371 nan 8.290 nan 0.000 0.495 74 S N 0.187 115.718 115.700 -0.281 0.000 2.638 74 S HA 0.682 5.176 4.470 0.041 0.000 0.274 74 S C -1.112 173.416 174.600 -0.119 0.000 1.157 74 S CA -0.774 57.324 58.200 -0.170 0.000 0.826 74 S CB 2.252 65.388 63.200 -0.107 0.000 1.139 74 S HN 0.773 nan 8.310 nan 0.000 0.474 75 Q N 0.909 120.659 119.800 -0.085 0.000 2.464 75 Q HA 0.535 4.899 4.340 0.041 0.000 0.256 75 Q C -0.078 175.897 176.000 -0.041 0.000 1.020 75 Q CA 0.178 55.947 55.803 -0.056 0.000 0.716 75 Q CB 0.485 29.194 28.738 -0.048 0.000 1.230 75 Q HN 1.846 nan 8.270 nan 0.000 0.494 76 G N 2.808 111.587 108.800 -0.035 0.000 2.690 76 G HA2 -0.203 3.781 3.960 0.041 0.000 0.686 76 G HA3 -0.203 3.781 3.960 0.041 0.000 0.686 76 G C -1.177 173.707 174.900 -0.027 0.000 1.277 76 G CA -0.484 44.601 45.100 -0.024 0.000 0.799 76 G HN 0.675 nan 8.290 nan 0.000 0.613 77 N N 0.767 119.456 118.700 -0.018 0.000 2.629 77 N HA 0.580 5.344 4.740 0.041 0.000 0.277 77 N C -2.261 173.247 175.510 -0.004 0.000 1.188 77 N CA -0.970 52.071 53.050 -0.015 0.000 0.835 77 N CB 1.184 39.661 38.487 -0.018 0.000 1.420 77 N HN 0.581 nan 8.380 nan 0.000 0.542 78 P HA 0.543 nan 4.420 nan 0.000 0.269 78 P C 0.189 177.483 177.300 -0.010 0.000 1.209 78 P CA -0.161 62.936 63.100 -0.005 0.000 0.776 78 P CB 1.023 32.726 31.700 0.006 0.000 0.876 79 G N 0.269 109.057 108.800 -0.019 0.000 2.435 79 G HA2 0.341 4.325 3.960 0.041 0.000 0.296 79 G HA3 0.341 4.325 3.960 0.041 0.000 0.296 79 G C -1.215 173.666 174.900 -0.032 0.000 1.240 79 G CA -0.908 44.179 45.100 -0.023 0.000 0.872 79 G HN 0.476 nan 8.290 nan 0.000 0.480 80 I N 0.850 121.396 120.570 -0.039 0.000 2.598 80 I HA 0.330 4.524 4.170 0.041 0.000 0.284 80 I C -0.098 175.976 176.117 -0.070 0.000 1.140 80 I CA -0.074 61.197 61.300 -0.048 0.000 1.420 80 I CB 1.026 38.996 38.000 -0.050 0.000 1.387 80 I HN 0.052 nan 8.210 nan 0.000 0.553 81 V N 6.890 126.764 119.914 -0.066 0.000 2.604 81 V HA 0.470 4.614 4.120 0.041 0.000 0.305 81 V C -0.092 175.947 176.094 -0.091 0.000 1.043 81 V CA -0.465 61.790 62.300 -0.075 0.000 0.888 81 V CB 1.902 33.710 31.823 -0.026 0.000 0.995 81 V HN 0.891 nan 8.190 nan 0.000 0.429 82 E N 4.052 124.167 120.200 -0.143 0.000 2.459 82 E HA 0.776 5.150 4.350 0.041 0.000 0.275 82 E C -1.861 174.700 176.600 -0.065 0.000 0.987 82 E CA -0.853 55.443 56.400 -0.173 0.000 0.828 82 E CB 2.935 32.523 29.700 -0.186 0.000 1.428 82 E HN 0.631 nan 8.360 nan 0.000 0.457 83 Y N -1.514 118.814 120.300 0.046 0.000 2.702 83 Y HA 0.644 5.219 4.550 0.041 0.000 0.336 83 Y C -1.758 174.244 175.900 0.171 0.000 1.203 83 Y CA -1.147 57.040 58.100 0.145 0.000 1.072 83 Y CB 1.136 39.641 38.460 0.074 0.000 1.327 83 Y HN 0.900 nan 8.280 nan 0.000 0.456 84 K N 0.796 121.417 120.400 0.367 0.000 2.555 84 K HA 0.872 5.217 4.320 0.041 0.000 0.279 84 K C -1.383 174.952 176.600 -0.442 0.000 0.986 84 K CA -0.971 55.276 56.287 -0.066 0.000 0.880 84 K CB 2.307 34.677 32.500 -0.216 0.000 1.474 84 K HN 1.336 nan 8.250 nan 0.000 0.433 85 G N 0.678 108.747 108.800 -1.219 0.000 2.566 85 G HA2 0.610 4.595 3.960 0.041 0.000 0.311 85 G HA3 0.610 4.595 3.960 0.041 0.000 0.311 85 G C -0.964 173.461 174.900 -0.791 0.000 1.322 85 G CA -0.675 43.688 45.100 -1.230 0.000 0.969 85 G HN 0.783 nan 8.290 nan 0.000 0.490 86 V N -0.689 118.952 119.914 -0.455 0.000 3.040 86 V HA 0.669 4.813 4.120 0.041 0.000 0.312 86 V C -0.687 175.305 176.094 -0.171 0.000 1.115 86 V CA -1.291 60.831 62.300 -0.296 0.000 0.998 86 V CB 2.198 33.872 31.823 -0.249 0.000 1.042 86 V HN 0.643 nan 8.190 nan 0.000 0.433 87 D N 1.794 122.135 120.400 -0.098 0.000 2.371 87 D HA 0.132 4.796 4.640 0.041 0.000 0.256 87 D C 1.120 177.429 176.300 0.015 0.000 1.193 87 D CA 0.516 54.510 54.000 -0.010 0.000 0.881 87 D CB 1.896 42.703 40.800 0.013 0.000 1.143 87 D HN 0.771 nan 8.370 nan 0.000 0.473 88 T N 3.938 118.535 114.554 0.072 0.000 2.759 88 T HA -0.179 4.195 4.350 0.041 0.000 0.269 88 T C 1.739 176.613 174.700 0.289 0.000 1.042 88 T CA 1.091 63.262 62.100 0.120 0.000 1.140 88 T CB 0.156 69.130 68.868 0.176 0.000 0.864 88 T HN 0.478 nan 8.240 nan 0.000 0.455 89 K N 0.519 121.102 120.400 0.305 0.000 2.007 89 K HA -0.098 4.246 4.320 0.041 0.000 0.206 89 K C 2.609 179.251 176.600 0.069 0.000 1.047 89 K CA 1.696 58.143 56.287 0.266 0.000 0.937 89 K CB -0.137 32.465 32.500 0.170 0.000 0.718 89 K HN 0.471 nan 8.250 nan 0.000 0.438 90 T N -3.911 110.665 114.554 0.037 0.000 3.031 90 T HA 0.188 4.562 4.350 0.041 0.000 0.254 90 T C 1.412 176.099 174.700 -0.023 0.000 1.060 90 T CA 0.831 62.926 62.100 -0.009 0.000 1.135 90 T CB 0.389 69.250 68.868 -0.013 0.000 0.896 90 T HN 0.427 nan 8.240 nan 0.000 0.472 91 G N 1.320 110.104 108.800 -0.028 0.000 2.176 91 G HA2 -0.249 3.735 3.960 0.041 0.000 0.232 91 G HA3 -0.249 3.735 3.960 0.041 0.000 0.232 91 G C -0.137 174.710 174.900 -0.089 0.000 0.986 91 G CA 0.182 45.241 45.100 -0.069 0.000 0.643 91 G HN 0.894 nan 8.290 nan 0.000 0.522 92 E N 0.803 120.963 120.200 -0.066 0.000 2.465 92 E HA 0.303 4.677 4.350 0.041 0.000 0.260 92 E C 0.480 177.014 176.600 -0.112 0.000 0.980 92 E CA -0.204 56.155 56.400 -0.069 0.000 0.927 92 E CB 0.520 30.199 29.700 -0.035 0.000 0.934 92 E HN 0.195 nan 8.360 nan 0.000 0.459 93 V N 7.002 126.839 119.914 -0.128 0.000 2.455 93 V HA -0.026 4.119 4.120 0.041 0.000 0.273 93 V C 1.044 177.042 176.094 -0.159 0.000 1.045 93 V CA -0.365 61.822 62.300 -0.188 0.000 0.976 93 V CB 1.046 32.761 31.823 -0.180 0.000 0.993 93 V HN 0.728 nan 8.190 nan 0.000 0.475 94 L N 5.460 126.531 121.223 -0.253 0.000 2.408 94 L HA 0.374 4.739 4.340 0.041 0.000 0.215 94 L C 0.256 177.075 176.870 -0.084 0.000 1.081 94 L CA 1.244 55.981 54.840 -0.172 0.000 0.840 94 L CB -0.703 41.188 42.059 -0.280 0.000 1.002 94 L HN 0.770 nan 8.230 nan 0.000 0.468 95 F N -1.714 118.108 119.950 -0.213 0.000 2.688 95 F HA 0.664 5.211 4.527 0.033 0.000 0.308 95 F C -0.807 174.889 175.800 -0.174 0.000 1.117 95 F CA -1.619 56.281 58.000 -0.167 0.000 0.976 95 F CB 1.297 40.200 39.000 -0.162 0.000 1.291 95 F HN -0.073 nan 8.300 nan 0.000 0.439 96 E N 2.201 122.445 120.200 0.073 0.000 2.287 96 E HA 0.478 4.853 4.350 0.041 0.000 0.274 96 E C -1.528 174.974 176.600 -0.164 0.000 0.896 96 E CA -0.886 55.477 56.400 -0.061 0.000 0.788 96 E CB 1.535 31.185 29.700 -0.084 0.000 1.244 96 E HN 0.796 nan 8.360 nan 0.000 0.408 97 R N 3.064 123.311 120.500 -0.422 0.000 2.390 97 R HA 0.180 4.544 4.340 0.041 0.000 0.291 97 R C -0.414 175.688 176.300 -0.330 0.000 1.070 97 R CA -0.251 55.514 56.100 -0.557 0.000 1.014 97 R CB 0.843 30.361 30.300 -1.303 0.000 1.007 97 R HN 0.622 nan 8.270 nan 0.000 0.466 98 E N 4.862 124.936 120.200 -0.209 0.000 2.413 98 E HA 0.073 4.447 4.350 0.041 0.000 0.263 98 E C -1.927 174.595 176.600 -0.129 0.000 1.015 98 E CA -1.623 54.701 56.400 -0.126 0.000 0.916 98 E CB 0.481 30.133 29.700 -0.081 0.000 0.947 98 E HN 0.466 nan 8.360 nan 0.000 0.440 99 P HA -0.039 nan 4.420 nan 0.000 0.264 99 P C -0.866 176.396 177.300 -0.062 0.000 1.183 99 P CA 0.733 63.783 63.100 -0.084 0.000 0.763 99 P CB 0.314 31.977 31.700 -0.062 0.000 0.807 100 I N 6.297 126.834 120.570 -0.055 0.000 2.339 100 I HA 0.200 4.395 4.170 0.041 0.000 0.290 100 I C -1.395 174.707 176.117 -0.025 0.000 0.994 100 I CA -2.296 58.987 61.300 -0.028 0.000 1.191 100 I CB 1.841 39.833 38.000 -0.014 0.000 1.343 100 I HN 0.286 nan 8.210 nan 0.000 0.458 101 P HA -0.128 nan 4.420 nan 0.000 0.217 101 P C -0.174 177.120 177.300 -0.010 0.000 1.158 101 P CA 1.610 64.704 63.100 -0.010 0.000 0.887 101 P CB 0.198 31.899 31.700 0.001 0.000 0.792 102 I N -2.447 118.119 120.570 -0.006 0.000 2.607 102 I HA 0.605 4.800 4.170 0.041 0.000 0.290 102 I C 0.129 176.231 176.117 -0.025 0.000 1.129 102 I CA -0.659 60.636 61.300 -0.008 0.000 1.042 102 I CB 2.449 40.455 38.000 0.010 0.000 1.242 102 I HN -0.078 nan 8.210 nan 0.000 0.421 103 G N 2.666 111.443 108.800 -0.037 0.000 2.495 103 G HA2 0.590 4.575 3.960 0.041 0.000 0.294 103 G HA3 0.590 4.575 3.960 0.041 0.000 0.294 103 G C -1.120 173.749 174.900 -0.051 0.000 1.397 103 G CA -0.422 44.637 45.100 -0.069 0.000 0.790 103 G HN 0.562 nan 8.290 nan 0.000 0.486 104 T N -1.672 112.847 114.554 -0.058 0.000 2.952 104 T HA 0.419 4.793 4.350 0.041 0.000 0.286 104 T C 1.530 176.222 174.700 -0.012 0.000 1.024 104 T CA 0.097 62.183 62.100 -0.024 0.000 1.029 104 T CB 1.709 70.577 68.868 -0.001 0.000 1.094 104 T HN 0.720 nan 8.240 nan 0.000 0.515 105 N N 2.283 120.974 118.700 -0.016 0.000 2.069 105 N HA -0.203 4.562 4.740 0.041 0.000 0.191 105 N C 1.097 176.592 175.510 -0.025 0.000 1.031 105 N CA 1.525 54.559 53.050 -0.026 0.000 0.852 105 N CB -1.038 37.426 38.487 -0.038 0.000 1.018 105 N HN 0.609 nan 8.380 nan 0.000 0.423 106 N N 0.566 119.244 118.700 -0.037 0.000 2.244 106 N HA -0.003 4.762 4.740 0.041 0.000 0.183 106 N C 1.832 177.395 175.510 0.089 0.000 1.016 106 N CA 0.832 53.812 53.050 -0.117 0.000 0.866 106 N CB -0.242 38.068 38.487 -0.295 0.000 0.980 106 N HN 0.395 nan 8.380 nan 0.000 0.430 107 M N 0.088 119.792 119.600 0.175 0.000 2.132 107 M HA -0.039 4.465 4.480 0.041 0.000 0.263 107 M C 2.213 178.620 176.300 0.179 0.000 1.065 107 M CA 1.488 56.908 55.300 0.200 0.000 1.122 107 M CB -0.450 32.132 32.600 -0.030 0.000 1.365 107 M HN 0.148 nan 8.290 nan 0.000 0.411 108 G N -0.059 108.798 108.800 0.096 0.000 2.402 108 G HA2 -0.167 3.817 3.960 0.041 0.000 0.216 108 G HA3 -0.167 3.817 3.960 0.041 0.000 0.216 108 G C 1.403 176.315 174.900 0.019 0.000 1.162 108 G CA 0.515 45.675 45.100 0.100 0.000 0.777 108 G HN 0.382 nan 8.290 nan 0.000 0.539 109 E N 0.012 120.224 120.200 0.019 0.000 2.110 109 E HA -0.112 4.262 4.350 0.041 0.000 0.193 109 E C 2.083 178.681 176.600 -0.003 0.000 0.988 109 E CA 0.599 56.986 56.400 -0.022 0.000 0.804 109 E CB -0.300 29.369 29.700 -0.051 0.000 0.745 109 E HN 0.496 nan 8.360 nan 0.000 0.458 110 F N 1.716 121.637 119.950 -0.048 0.000 2.084 110 F HA -0.133 4.421 4.527 0.045 0.000 0.296 110 F C 2.199 177.959 175.800 -0.068 0.000 1.111 110 F CA 1.148 59.171 58.000 0.038 0.000 1.224 110 F CB -0.347 38.824 39.000 0.286 0.000 0.991 110 F HN -0.119 nan 8.300 nan 0.000 0.471 111 L N 0.069 121.240 121.223 -0.087 0.000 2.079 111 L HA -0.227 4.137 4.340 0.041 0.000 0.210 111 L C 2.788 179.235 176.870 -0.706 0.000 1.081 111 L CA 1.173 55.816 54.840 -0.328 0.000 0.752 111 L CB -1.285 40.714 42.059 -0.101 0.000 0.896 111 L HN 0.293 nan 8.230 nan 0.000 0.433 112 A N 0.332 122.624 122.820 -0.881 0.000 1.902 112 A HA -0.178 4.166 4.320 0.041 0.000 0.217 112 A C 2.206 179.607 177.584 -0.305 0.000 1.181 112 A CA 1.571 53.109 52.037 -0.833 0.000 0.623 112 A CB -0.594 18.140 19.000 -0.443 0.000 0.818 112 A HN 0.360 nan 8.150 nan 0.000 0.443 113 I N -0.547 119.859 120.570 -0.273 0.000 2.252 113 I HA -0.177 4.018 4.170 0.041 0.000 0.245 113 I C 2.280 178.206 176.117 -0.317 0.000 1.102 113 I CA 0.963 62.139 61.300 -0.207 0.000 1.385 113 I CB -0.245 37.657 38.000 -0.163 0.000 1.064 113 I HN 0.142 nan 8.210 nan 0.000 0.414 114 V N 0.207 119.840 119.914 -0.468 0.000 2.427 114 V HA -0.313 3.831 4.120 0.041 0.000 0.248 114 V C 2.443 178.179 176.094 -0.597 0.000 1.051 114 V CA 2.109 64.085 62.300 -0.540 0.000 1.048 114 V CB -0.937 30.526 31.823 -0.600 0.000 0.666 114 V HN 0.459 nan 8.190 nan 0.000 0.456 115 H N 0.726 119.458 119.070 -0.562 0.000 2.353 115 H HA -0.091 4.490 4.556 0.041 0.000 0.300 115 H C 2.245 177.218 175.328 -0.591 0.000 1.090 115 H CA 1.877 57.560 56.048 -0.608 0.000 1.327 115 H CB -0.457 28.948 29.762 -0.595 0.000 1.383 115 H HN 0.375 nan 8.280 nan 0.000 0.508 116 G N 0.231 108.893 108.800 -0.231 0.000 2.418 116 G HA2 -0.225 3.760 3.960 0.041 0.000 0.217 116 G HA3 -0.225 3.760 3.960 0.041 0.000 0.217 116 G C 1.715 176.537 174.900 -0.129 0.000 1.158 116 G CA 0.906 46.004 45.100 -0.003 0.000 0.771 116 G HN 0.386 nan 8.290 nan 0.000 0.545 117 L N -0.182 120.849 121.223 -0.320 0.000 2.012 117 L HA -0.098 4.266 4.340 0.041 0.000 0.210 117 L C 3.231 179.863 176.870 -0.396 0.000 1.073 117 L CA 1.328 55.951 54.840 -0.360 0.000 0.748 117 L CB -0.344 41.405 42.059 -0.516 0.000 0.891 117 L HN 0.170 nan 8.230 nan 0.000 0.431 118 R N -1.214 118.803 120.500 -0.806 0.000 2.081 118 R HA -0.220 4.144 4.340 0.041 0.000 0.235 118 R C 2.303 178.377 176.300 -0.377 0.000 1.131 118 R CA 1.758 57.383 56.100 -0.791 0.000 0.960 118 R CB -0.688 28.889 30.300 -1.206 0.000 0.856 118 R HN 0.288 nan 8.270 nan 0.000 0.436 119 Y N 1.728 121.733 120.300 -0.491 0.000 2.128 119 Y HA -0.200 4.370 4.550 0.033 0.000 0.284 119 Y C 1.936 177.774 175.900 -0.102 0.000 1.154 119 Y CA 1.558 59.492 58.100 -0.276 0.000 1.149 119 Y CB -0.160 38.180 38.460 -0.201 0.000 0.976 119 Y HN -0.066 nan 8.280 nan 0.000 0.505 120 L N 0.144 121.396 121.223 0.049 0.000 2.072 120 L HA -0.179 4.185 4.340 0.041 0.000 0.205 120 L C 2.586 179.439 176.870 -0.029 0.000 1.079 120 L CA 1.687 56.539 54.840 0.021 0.000 0.752 120 L CB -0.598 41.520 42.059 0.098 0.000 0.906 120 L HN 0.128 nan 8.230 nan 0.000 0.436 121 K N 0.638 121.041 120.400 0.004 0.000 2.063 121 K HA -0.277 4.067 4.320 0.041 0.000 0.208 121 K C 2.072 178.684 176.600 0.020 0.000 1.048 121 K CA 1.915 58.245 56.287 0.072 0.000 0.928 121 K CB 0.024 32.648 32.500 0.208 0.000 0.713 121 K HN 0.108 nan 8.250 nan 0.000 0.442 122 E N 0.764 120.935 120.200 -0.049 0.000 2.204 122 E HA -0.155 4.219 4.350 0.041 0.000 0.195 122 E C 1.083 177.617 176.600 -0.110 0.000 0.990 122 E CA 1.396 57.749 56.400 -0.077 0.000 0.821 122 E CB 0.105 29.721 29.700 -0.139 0.000 0.750 122 E HN 0.264 nan 8.360 nan 0.000 0.477 123 R N 0.020 120.421 120.500 -0.165 0.000 2.427 123 R HA 0.220 4.585 4.340 0.041 0.000 0.262 123 R C -0.137 176.121 176.300 -0.069 0.000 0.943 123 R CA 0.275 56.284 56.100 -0.152 0.000 1.081 123 R CB 0.039 30.177 30.300 -0.270 0.000 1.166 123 R HN 0.060 nan 8.270 nan 0.000 0.534 124 N N 0.956 119.636 118.700 -0.033 0.000 2.727 124 N HA -0.175 4.589 4.740 0.041 0.000 0.249 124 N C -0.877 174.639 175.510 0.009 0.000 1.048 124 N CA 1.164 54.215 53.050 0.001 0.000 0.714 124 N CB -1.005 37.483 38.487 0.002 0.000 0.959 124 N HN 0.198 nan 8.380 nan 0.000 0.544 125 S N -0.760 114.946 115.700 0.011 0.000 2.489 125 S HA 0.478 4.972 4.470 0.041 0.000 0.291 125 S C 1.035 175.665 174.600 0.050 0.000 1.151 125 S CA -0.630 57.589 58.200 0.032 0.000 1.082 125 S CB 1.282 64.507 63.200 0.041 0.000 1.019 125 S HN 0.271 nan 8.310 nan 0.000 0.492 126 R N 2.094 122.625 120.500 0.051 0.000 2.427 126 R HA 0.202 4.566 4.340 0.041 0.000 0.262 126 R C 0.063 176.394 176.300 0.052 0.000 0.943 126 R CA -0.119 56.014 56.100 0.055 0.000 1.081 126 R CB 0.253 30.582 30.300 0.048 0.000 1.166 126 R HN 0.517 nan 8.270 nan 0.000 0.534 127 K N 1.682 122.115 120.400 0.055 0.000 2.469 127 K HA 0.048 4.393 4.320 0.041 0.000 0.274 127 K C -2.336 174.278 176.600 0.024 0.000 0.983 127 K CA -1.112 55.203 56.287 0.047 0.000 0.974 127 K CB 0.224 32.765 32.500 0.070 0.000 0.913 127 K HN -0.140 nan 8.250 nan 0.000 0.493 128 P HA 0.252 nan 4.420 nan 0.000 0.278 128 P C -0.637 176.604 177.300 -0.099 0.000 1.266 128 P CA -0.358 62.694 63.100 -0.080 0.000 0.807 128 P CB 0.659 32.252 31.700 -0.178 0.000 1.094 129 I N 0.636 121.135 120.570 -0.120 0.000 2.433 129 I HA 0.333 4.527 4.170 0.041 0.000 0.292 129 I C -0.532 175.523 176.117 -0.103 0.000 1.001 129 I CA -0.702 60.555 61.300 -0.071 0.000 1.119 129 I CB 1.141 39.122 38.000 -0.031 0.000 1.289 129 I HN 0.280 nan 8.210 nan 0.000 0.438 130 Y N 3.884 124.226 120.300 0.071 0.000 2.361 130 Y HA 0.499 5.085 4.550 0.060 0.000 0.332 130 Y C 0.458 176.400 175.900 0.071 0.000 1.101 130 Y CA -0.078 58.102 58.100 0.134 0.000 1.137 130 Y CB 2.011 40.612 38.460 0.235 0.000 1.207 130 Y HN 0.494 nan 8.280 nan 0.000 0.463 131 S N 1.551 117.433 115.700 0.304 0.000 2.546 131 S HA 0.225 4.719 4.470 0.041 0.000 0.274 131 S C -0.277 174.440 174.600 0.195 0.000 1.121 131 S CA -0.950 57.344 58.200 0.157 0.000 0.887 131 S CB 0.678 63.924 63.200 0.078 0.000 1.094 131 S HN 0.777 nan 8.310 nan 0.000 0.474 132 N N 1.818 120.595 118.700 0.128 0.000 2.322 132 N HA 0.106 4.870 4.740 0.041 0.000 0.194 132 N C -0.008 175.532 175.510 0.050 0.000 1.126 132 N CA -0.117 53.015 53.050 0.137 0.000 0.845 132 N CB 0.425 38.993 38.487 0.136 0.000 0.976 132 N HN 0.258 nan 8.380 nan 0.000 0.475 133 S N 0.410 116.120 115.700 0.017 0.000 2.415 133 S HA 0.093 4.588 4.470 0.041 0.000 0.313 133 S C 0.924 175.484 174.600 -0.066 0.000 1.067 133 S CA -0.691 57.480 58.200 -0.048 0.000 1.099 133 S CB 0.693 63.841 63.200 -0.087 0.000 0.991 133 S HN 0.410 nan 8.310 nan 0.000 0.491 134 Q N 3.608 123.366 119.800 -0.070 0.000 2.124 134 Q HA -0.126 4.239 4.340 0.041 0.000 0.202 134 Q C 1.425 177.347 176.000 -0.130 0.000 0.977 134 Q CA 2.098 57.861 55.803 -0.066 0.000 0.850 134 Q CB -0.334 28.371 28.738 -0.055 0.000 0.901 134 Q HN 0.784 nan 8.270 nan 0.000 0.429 135 T N 0.604 115.018 114.554 -0.234 0.000 2.652 135 T HA -0.148 4.226 4.350 0.041 0.000 0.267 135 T C 1.776 176.069 174.700 -0.678 0.000 1.039 135 T CA 1.523 63.339 62.100 -0.472 0.000 1.153 135 T CB -0.423 68.088 68.868 -0.596 0.000 0.863 135 T HN 0.500 nan 8.240 nan 0.000 0.428 136 A N 0.748 123.278 122.820 -0.483 0.000 1.930 136 A HA 0.043 4.387 4.320 0.041 0.000 0.217 136 A C 2.287 179.895 177.584 0.040 0.000 1.175 136 A CA 1.000 52.900 52.037 -0.228 0.000 0.627 136 A CB -0.725 18.226 19.000 -0.082 0.000 0.815 136 A HN 0.531 nan 8.150 nan 0.000 0.443 137 I N -0.471 120.098 120.570 -0.000 0.000 2.226 137 I HA -0.270 3.924 4.170 0.041 0.000 0.245 137 I C 2.561 178.754 176.117 0.127 0.000 1.100 137 I CA 1.874 63.217 61.300 0.072 0.000 1.374 137 I CB -0.230 37.799 38.000 0.049 0.000 1.057 137 I HN 0.393 nan 8.210 nan 0.000 0.413 138 K N 0.407 120.859 120.400 0.086 0.000 2.057 138 K HA -0.213 4.132 4.320 0.041 0.000 0.206 138 K C 2.148 178.946 176.600 0.329 0.000 1.050 138 K CA 1.508 57.893 56.287 0.162 0.000 0.935 138 K CB -0.157 32.415 32.500 0.121 0.000 0.715 138 K HN 0.186 nan 8.250 nan 0.000 0.439 139 W N 0.959 122.340 121.300 0.135 0.000 2.338 139 W HA -0.161 4.522 4.660 0.039 0.000 0.304 139 W C 2.115 178.827 176.519 0.321 0.000 1.212 139 W CA 0.497 57.928 57.345 0.144 0.000 1.264 139 W CB -1.101 28.380 29.460 0.035 0.000 1.142 139 W HN -0.075 nan 8.180 nan 0.000 0.512 140 V N 0.578 120.865 119.914 0.622 0.000 2.295 140 V HA -0.305 3.839 4.120 0.041 0.000 0.246 140 V C 2.402 178.715 176.094 0.364 0.000 1.049 140 V CA 2.313 64.899 62.300 0.476 0.000 1.024 140 V CB -0.946 31.024 31.823 0.246 0.000 0.648 140 V HN 0.138 nan 8.190 nan 0.000 0.447 141 K N 0.055 120.631 120.400 0.294 0.000 2.103 141 K HA -0.241 4.103 4.320 0.041 0.000 0.207 141 K C 1.594 178.318 176.600 0.206 0.000 1.048 141 K CA 2.041 58.466 56.287 0.230 0.000 0.930 141 K CB -0.201 32.404 32.500 0.176 0.000 0.716 141 K HN 0.447 nan 8.250 nan 0.000 0.444 142 D N 0.585 121.119 120.400 0.224 0.000 2.347 142 D HA -0.033 4.632 4.640 0.041 0.000 0.213 142 D C -0.107 176.294 176.300 0.169 0.000 0.985 142 D CA 0.505 54.607 54.000 0.170 0.000 0.879 142 D CB 0.209 41.102 40.800 0.154 0.000 0.919 142 D HN 0.204 nan 8.370 nan 0.000 0.526 143 K N -0.681 119.870 120.400 0.252 0.000 3.069 143 K HA -0.232 4.113 4.320 0.041 0.000 0.267 143 K C -0.126 176.591 176.600 0.195 0.000 1.082 143 K CA 0.514 56.964 56.287 0.271 0.000 0.782 143 K CB -1.003 31.617 32.500 0.201 0.000 1.230 143 K HN 0.023 nan 8.250 nan 0.000 0.488 144 K N 0.302 120.768 120.400 0.109 0.000 2.588 144 K HA 0.486 4.830 4.320 0.041 0.000 0.250 144 K C -1.515 174.778 176.600 -0.513 0.000 0.972 144 K CA -0.112 56.101 56.287 -0.123 0.000 0.821 144 K CB 1.788 34.226 32.500 -0.104 0.000 1.249 144 K HN 0.165 nan 8.250 nan 0.000 0.442 145 A N 4.791 127.089 122.820 -0.871 0.000 2.506 145 A HA 0.303 4.647 4.320 0.041 0.000 0.320 145 A C -0.452 176.215 177.584 -1.528 0.000 1.424 145 A CA -0.456 50.564 52.037 -1.694 0.000 1.044 145 A CB -0.147 17.889 19.000 -1.607 0.000 1.140 145 A HN 0.646 nan 8.150 nan 0.000 0.538 146 K N 2.248 121.523 120.400 -1.874 0.000 2.449 146 K HA 0.114 4.459 4.320 0.041 0.000 0.237 146 K C 0.374 176.669 176.600 -0.509 0.000 1.265 146 K CA 0.038 55.843 56.287 -0.805 0.000 1.193 146 K CB 0.055 32.338 32.500 -0.361 0.000 1.515 146 K HN 0.570 nan 8.250 nan 0.000 0.259 147 S N 0.370 115.809 115.700 -0.435 0.000 2.610 147 S HA 0.103 4.598 4.470 0.041 0.000 0.273 147 S C 1.321 176.005 174.600 0.140 0.000 1.274 147 S CA -0.580 57.585 58.200 -0.058 0.000 1.023 147 S CB 0.959 64.029 63.200 -0.216 0.000 0.962 147 S HN 0.578 nan 8.310 nan 0.000 0.523 148 T N 2.199 116.847 114.554 0.156 0.000 3.069 148 T HA 0.215 4.589 4.350 0.041 0.000 0.252 148 T C 0.533 175.353 174.700 0.200 0.000 1.053 148 T CA -0.332 61.862 62.100 0.157 0.000 0.964 148 T CB -0.268 68.666 68.868 0.111 0.000 1.005 148 T HN 0.392 nan 8.240 nan 0.000 0.532 149 L N 3.293 124.658 121.223 0.235 0.000 2.559 149 L HA 0.275 4.639 4.340 0.041 0.000 0.274 149 L C 0.492 177.621 176.870 0.431 0.000 1.205 149 L CA -0.126 54.865 54.840 0.252 0.000 0.907 149 L CB 0.370 42.478 42.059 0.083 0.000 1.153 149 L HN 0.171 nan 8.230 nan 0.000 0.490 150 V N 7.274 127.344 119.914 0.261 0.000 2.901 150 V HA 0.098 4.242 4.120 0.041 0.000 0.307 150 V C 0.640 176.891 176.094 0.262 0.000 1.084 150 V CA -0.063 62.351 62.300 0.191 0.000 1.184 150 V CB 0.349 32.237 31.823 0.109 0.000 0.941 150 V HN 0.846 nan 8.190 nan 0.000 0.493 151 R N 4.894 125.428 120.500 0.057 0.000 2.233 151 R HA 0.413 4.778 4.340 0.041 0.000 0.334 151 R C -0.556 175.747 176.300 0.005 0.000 1.037 151 R CA -0.270 55.799 56.100 -0.052 0.000 0.920 151 R CB 0.475 30.547 30.300 -0.380 0.000 1.137 151 R HN 0.990 nan 8.270 nan 0.000 0.492 152 N N -0.667 118.082 118.700 0.082 0.000 3.157 152 N HA 0.090 4.854 4.740 0.041 0.000 0.291 152 N C 0.146 175.698 175.510 0.070 0.000 1.515 152 N CA -0.909 52.173 53.050 0.054 0.000 0.807 152 N CB 0.597 39.115 38.487 0.051 0.000 1.672 152 N HN 0.140 nan 8.380 nan 0.000 0.592 153 E N -0.648 119.581 120.200 0.049 0.000 2.153 153 E HA -0.166 4.208 4.350 0.041 0.000 0.194 153 E C 0.381 177.017 176.600 0.060 0.000 0.988 153 E CA 1.311 57.741 56.400 0.049 0.000 0.811 153 E CB -0.078 29.642 29.700 0.033 0.000 0.746 153 E HN 0.553 nan 8.360 nan 0.000 0.466 154 E N -0.316 119.921 120.200 0.062 0.000 2.216 154 E HA -0.086 4.288 4.350 0.041 0.000 0.192 154 E C 1.854 178.501 176.600 0.079 0.000 0.988 154 E CA 1.437 57.872 56.400 0.059 0.000 0.834 154 E CB -0.002 29.727 29.700 0.048 0.000 0.772 154 E HN 0.285 nan 8.360 nan 0.000 0.479 155 T N -2.882 111.746 114.554 0.124 0.000 3.105 155 T HA 0.455 4.829 4.350 0.041 0.000 0.253 155 T C 1.716 176.569 174.700 0.255 0.000 1.047 155 T CA 0.248 62.453 62.100 0.175 0.000 0.944 155 T CB 0.440 69.469 68.868 0.268 0.000 1.016 155 T HN 0.081 nan 8.240 nan 0.000 0.544 156 A N 1.802 124.735 122.820 0.188 0.000 1.908 156 A HA 0.076 4.420 4.320 0.041 0.000 0.218 156 A C 2.143 179.831 177.584 0.173 0.000 1.181 156 A CA 1.398 53.545 52.037 0.183 0.000 0.627 156 A CB -0.850 18.213 19.000 0.106 0.000 0.818 156 A HN 0.473 nan 8.150 nan 0.000 0.445 157 L N -0.631 120.662 121.223 0.117 0.000 1.989 157 L HA -0.137 4.227 4.340 0.041 0.000 0.211 157 L C 2.229 179.155 176.870 0.094 0.000 1.071 157 L CA 2.192 57.087 54.840 0.091 0.000 0.749 157 L CB -0.561 41.533 42.059 0.057 0.000 0.890 157 L HN 0.389 nan 8.230 nan 0.000 0.431 158 I N -1.703 118.904 120.570 0.061 0.000 2.394 158 I HA -0.248 3.946 4.170 0.041 0.000 0.251 158 I C 1.990 178.104 176.117 -0.004 0.000 1.136 158 I CA 1.326 62.623 61.300 -0.005 0.000 1.425 158 I CB -0.377 37.560 38.000 -0.105 0.000 1.079 158 I HN 0.344 nan 8.210 nan 0.000 0.425 159 W N 0.872 122.201 121.300 0.049 0.000 2.402 159 W HA -0.144 4.540 4.660 0.041 0.000 0.286 159 W C 2.659 179.206 176.519 0.047 0.000 1.221 159 W CA 1.173 58.540 57.345 0.037 0.000 1.257 159 W CB -0.116 29.354 29.460 0.016 0.000 1.120 159 W HN 0.007 nan 8.180 nan 0.000 0.551 160 K N 0.490 121.062 120.400 0.287 0.000 2.057 160 K HA -0.161 4.183 4.320 0.041 0.000 0.206 160 K C 1.810 178.515 176.600 0.175 0.000 1.050 160 K CA 1.174 57.579 56.287 0.197 0.000 0.935 160 K CB -0.426 32.158 32.500 0.141 0.000 0.715 160 K HN 0.179 nan 8.250 nan 0.000 0.439 161 L N 0.521 121.836 121.223 0.153 0.000 2.093 161 L HA -0.162 4.202 4.340 0.041 0.000 0.208 161 L C 2.334 179.311 176.870 0.179 0.000 1.085 161 L CA 0.740 55.665 54.840 0.142 0.000 0.755 161 L CB -0.271 41.861 42.059 0.123 0.000 0.904 161 L HN 0.040 nan 8.230 nan 0.000 0.435 162 V N -0.338 119.691 119.914 0.192 0.000 2.358 162 V HA -0.258 3.886 4.120 0.041 0.000 0.246 162 V C 2.084 178.356 176.094 0.297 0.000 1.047 162 V CA 1.750 64.203 62.300 0.256 0.000 1.035 162 V CB -0.472 31.399 31.823 0.080 0.000 0.658 162 V HN 0.430 nan 8.190 nan 0.000 0.452 163 D N 0.019 120.582 120.400 0.272 0.000 2.144 163 D HA -0.167 4.497 4.640 0.041 0.000 0.199 163 D C 2.166 178.590 176.300 0.207 0.000 0.984 163 D CA 1.276 55.412 54.000 0.226 0.000 0.834 163 D CB -0.133 40.781 40.800 0.190 0.000 0.955 163 D HN 0.572 nan 8.370 nan 0.000 0.465 164 E N 0.606 120.923 120.200 0.195 0.000 2.152 164 E HA -0.046 4.329 4.350 0.041 0.000 0.192 164 E C 2.070 178.801 176.600 0.218 0.000 0.983 164 E CA 0.736 57.245 56.400 0.183 0.000 0.818 164 E CB 0.036 29.825 29.700 0.147 0.000 0.758 164 E HN 0.179 nan 8.360 nan 0.000 0.467 165 A N 1.483 124.435 122.820 0.221 0.000 1.898 165 A HA -0.203 4.142 4.320 0.041 0.000 0.216 165 A C 1.916 179.683 177.584 0.305 0.000 1.181 165 A CA 1.188 53.337 52.037 0.186 0.000 0.620 165 A CB -0.268 18.787 19.000 0.091 0.000 0.819 165 A HN 0.125 nan 8.150 nan 0.000 0.442 166 E N -0.748 119.679 120.200 0.378 0.000 2.077 166 E HA -0.220 4.154 4.350 0.041 0.000 0.193 166 E C 2.045 178.809 176.600 0.273 0.000 0.989 166 E CA 1.269 57.887 56.400 0.362 0.000 0.800 166 E CB -0.086 29.778 29.700 0.273 0.000 0.746 166 E HN 0.609 nan 8.360 nan 0.000 0.452 167 E N 0.324 120.668 120.200 0.240 0.000 2.106 167 E HA -0.189 4.185 4.350 0.041 0.000 0.192 167 E C 1.502 178.243 176.600 0.234 0.000 0.984 167 E CA 1.016 57.532 56.400 0.194 0.000 0.806 167 E CB -0.311 29.489 29.700 0.166 0.000 0.750 167 E HN 0.352 nan 8.360 nan 0.000 0.458 168 W N 0.474 121.846 121.300 0.120 0.000 2.358 168 W HA -0.118 4.559 4.660 0.028 0.000 0.303 168 W C 1.662 178.303 176.519 0.203 0.000 1.208 168 W CA 1.592 59.009 57.345 0.120 0.000 1.274 168 W CB -0.192 29.225 29.460 -0.071 0.000 1.138 168 W HN 0.085 nan 8.180 nan 0.000 0.515 169 L N 0.398 121.872 121.223 0.417 0.000 2.131 169 L HA -0.209 4.155 4.340 0.041 0.000 0.210 169 L C 1.567 178.519 176.870 0.137 0.000 1.092 169 L CA 1.428 56.463 54.840 0.326 0.000 0.759 169 L CB -0.910 41.371 42.059 0.370 0.000 0.903 169 L HN -0.029 nan 8.230 nan 0.000 0.435 170 N N -1.143 117.625 118.700 0.114 0.000 2.461 170 N HA -0.069 4.695 4.740 0.041 0.000 0.188 170 N C 1.096 176.581 175.510 -0.043 0.000 1.134 170 N CA 1.017 54.092 53.050 0.042 0.000 0.878 170 N CB 0.263 38.786 38.487 0.060 0.000 0.972 170 N HN 0.339 nan 8.380 nan 0.000 0.456 171 T N -4.412 110.081 114.554 -0.100 0.000 3.058 171 T HA 0.276 4.650 4.350 0.041 0.000 0.278 171 T C -0.204 174.086 174.700 -0.683 0.000 0.974 171 T CA -0.239 61.686 62.100 -0.291 0.000 0.893 171 T CB 0.022 68.733 68.868 -0.263 0.000 1.138 171 T HN -0.014 nan 8.240 nan 0.000 0.529 172 H N 1.308 120.078 119.070 -0.500 0.000 2.928 172 H HA 0.703 5.282 4.556 0.038 0.000 0.371 172 H C -0.214 174.929 175.328 -0.309 0.000 1.186 172 H CA -0.585 55.121 56.048 -0.570 0.000 1.134 172 H CB 1.891 30.869 29.762 -1.306 0.000 1.824 172 H HN 0.258 nan 8.280 nan 0.000 0.554 173 T N -0.921 113.593 114.554 -0.066 0.000 2.932 173 T HA 0.716 5.090 4.350 0.041 0.000 0.289 173 T C -1.266 173.517 174.700 0.137 0.000 1.039 173 T CA -0.889 61.184 62.100 -0.045 0.000 1.024 173 T CB 1.435 70.257 68.868 -0.077 0.000 1.090 173 T HN 0.690 nan 8.240 nan 0.000 0.496 174 Y N -1.782 118.550 120.300 0.054 0.000 2.604 174 Y HA 0.623 5.187 4.550 0.023 0.000 0.331 174 Y C -0.158 175.781 175.900 0.065 0.000 1.158 174 Y CA -1.118 57.036 58.100 0.090 0.000 1.056 174 Y CB 1.034 39.592 38.460 0.162 0.000 1.330 174 Y HN 0.656 nan 8.280 nan 0.000 0.457 175 E N 0.502 120.843 120.200 0.235 0.000 2.498 175 E HA 0.107 4.482 4.350 0.041 0.000 0.203 175 E C -0.387 176.345 176.600 0.219 0.000 1.013 175 E CA -0.021 56.463 56.400 0.141 0.000 0.927 175 E CB 0.607 30.357 29.700 0.083 0.000 1.012 175 E HN 0.712 nan 8.360 nan 0.000 0.482 176 T N 4.194 118.953 114.554 0.341 0.000 2.750 176 T HA 0.008 4.382 4.350 0.041 0.000 0.277 176 T C -2.370 172.443 174.700 0.188 0.000 0.996 176 T CA -0.580 61.649 62.100 0.214 0.000 1.195 176 T CB 0.159 69.094 68.868 0.111 0.000 0.963 176 T HN -0.049 nan 8.240 nan 0.000 0.516 177 P HA 0.323 nan 4.420 nan 0.000 0.276 177 P C -0.401 176.910 177.300 0.018 0.000 1.235 177 P CA -0.306 62.828 63.100 0.057 0.000 0.772 177 P CB 0.446 32.150 31.700 0.005 0.000 0.871 178 I N 4.440 125.038 120.570 0.047 0.000 2.328 178 I HA 0.264 4.458 4.170 0.041 0.000 0.287 178 I C -0.077 176.051 176.117 0.019 0.000 1.012 178 I CA -0.419 60.893 61.300 0.021 0.000 1.195 178 I CB 0.483 38.519 38.000 0.060 0.000 1.350 178 I HN 0.068 nan 8.210 nan 0.000 0.464 179 L N 5.536 126.739 121.223 -0.032 0.000 2.331 179 L HA 0.508 4.872 4.340 0.041 0.000 0.275 179 L C -0.029 176.982 176.870 0.236 0.000 1.022 179 L CA -1.089 53.772 54.840 0.035 0.000 0.812 179 L CB 1.335 43.302 42.059 -0.152 0.000 1.257 179 L HN 0.379 nan 8.230 nan 0.000 0.435 180 K N 2.517 123.055 120.400 0.230 0.000 2.312 180 K HA 0.063 4.408 4.320 0.041 0.000 0.287 180 K C -0.750 176.044 176.600 0.323 0.000 1.062 180 K CA -0.177 56.242 56.287 0.219 0.000 0.934 180 K CB 0.489 33.028 32.500 0.065 0.000 1.027 180 K HN 0.522 nan 8.250 nan 0.000 0.478 181 W N 6.402 127.799 121.300 0.163 0.000 2.304 181 W HA 0.101 4.780 4.660 0.031 0.000 0.313 181 W C -0.832 175.530 176.519 -0.262 0.000 1.323 181 W CA -0.297 57.045 57.345 -0.006 0.000 1.223 181 W CB 0.644 30.084 29.460 -0.034 0.000 1.237 181 W HN 0.604 nan 8.180 nan 0.000 0.535 182 Q N 4.787 123.776 119.800 -1.352 0.000 2.844 182 Q HA 0.011 4.376 4.340 0.041 0.000 0.235 182 Q C 1.460 176.843 176.000 -1.028 0.000 1.336 182 Q CA -0.041 54.981 55.803 -1.300 0.000 1.026 182 Q CB 0.567 28.189 28.738 -1.861 0.000 1.513 182 Q HN 0.477 nan 8.270 nan 0.000 0.577 183 T N 1.209 115.530 114.554 -0.387 0.000 2.699 183 T HA -0.218 4.157 4.350 0.041 0.000 0.268 183 T C 1.492 176.116 174.700 -0.128 0.000 1.036 183 T CA 1.889 63.961 62.100 -0.047 0.000 1.147 183 T CB -0.137 68.790 68.868 0.098 0.000 0.862 183 T HN 0.704 nan 8.240 nan 0.000 0.446 184 D N 1.422 121.696 120.400 -0.210 0.000 2.218 184 D HA -0.143 4.521 4.640 0.041 0.000 0.204 184 D C 1.690 177.880 176.300 -0.184 0.000 0.976 184 D CA 1.129 55.031 54.000 -0.163 0.000 0.853 184 D CB -0.169 40.533 40.800 -0.163 0.000 0.939 184 D HN 0.377 nan 8.370 nan 0.000 0.481 185 K N -1.142 119.048 120.400 -0.350 0.000 2.313 185 K HA 0.091 4.436 4.320 0.041 0.000 0.197 185 K C 1.378 177.951 176.600 -0.045 0.000 1.061 185 K CA 0.119 56.239 56.287 -0.279 0.000 0.980 185 K CB 0.337 32.542 32.500 -0.492 0.000 0.888 185 K HN 0.143 nan 8.250 nan 0.000 0.502 186 W N 1.293 122.451 121.300 -0.236 0.000 3.127 186 W HA 0.384 5.068 4.660 0.039 0.000 0.344 186 W C 0.631 177.187 176.519 0.061 0.000 1.151 186 W CA 0.241 57.468 57.345 -0.197 0.000 1.765 186 W CB -0.361 28.721 29.460 -0.631 0.000 1.085 186 W HN 0.177 nan 8.180 nan 0.000 0.596 187 G N 1.318 110.279 108.800 0.267 0.000 2.685 187 G HA2 -0.202 3.783 3.960 0.041 0.000 0.387 187 G HA3 -0.202 3.783 3.960 0.041 0.000 0.387 187 G C -0.293 174.858 174.900 0.418 0.000 1.324 187 G CA -1.050 44.218 45.100 0.281 0.000 0.878 187 G HN -0.106 nan 8.290 nan 0.000 0.527 188 E N -0.588 119.765 120.200 0.254 0.000 2.415 188 E HA 0.254 4.628 4.350 0.041 0.000 0.262 188 E C 1.081 177.693 176.600 0.020 0.000 1.038 188 E CA -0.329 56.168 56.400 0.162 0.000 0.921 188 E CB 1.274 31.006 29.700 0.053 0.000 0.950 188 E HN 0.670 nan 8.360 nan 0.000 0.438 189 I N 2.149 122.537 120.570 -0.303 0.000 2.815 189 I HA -0.180 4.014 4.170 0.041 0.000 0.291 189 I C 1.569 177.340 176.117 -0.578 0.000 1.209 189 I CA 0.287 60.997 61.300 -0.984 0.000 1.431 189 I CB 0.589 38.135 38.000 -0.757 0.000 1.351 189 I HN 0.404 nan 8.210 nan 0.000 0.585 190 K N 5.765 125.759 120.400 -0.676 0.000 2.280 190 K HA -0.075 4.269 4.320 0.041 0.000 0.202 190 K C 1.343 177.768 176.600 -0.291 0.000 1.047 190 K CA 1.835 57.907 56.287 -0.357 0.000 0.942 190 K CB -0.095 32.232 32.500 -0.288 0.000 0.739 190 K HN 0.740 nan 8.250 nan 0.000 0.457 191 A N 0.351 122.981 122.820 -0.317 0.000 2.251 191 A HA 0.047 4.392 4.320 0.041 0.000 0.209 191 A C 0.058 177.498 177.584 -0.240 0.000 1.187 191 A CA 0.029 51.900 52.037 -0.277 0.000 0.823 191 A CB -0.512 18.344 19.000 -0.240 0.000 0.846 191 A HN 0.452 nan 8.150 nan 0.000 0.486 192 D N -0.863 119.426 120.400 -0.185 0.000 2.478 192 D HA 0.102 4.766 4.640 0.041 0.000 0.234 192 D C -0.126 176.115 176.300 -0.097 0.000 1.154 192 D CA 0.769 54.726 54.000 -0.072 0.000 0.874 192 D CB 0.147 40.911 40.800 -0.061 0.000 1.198 192 D HN 0.324 nan 8.370 nan 0.000 0.455 193 Y N 0.000 120.262 120.300 -0.064 0.000 2.660 193 Y HA 0.000 4.574 4.550 0.040 0.000 0.201 193 Y CA 0.000 58.068 58.100 -0.054 0.000 1.940 193 Y CB 0.000 38.433 38.460 -0.045 0.000 1.050 193 Y HN 0.000 nan 8.280 nan 0.000 0.758