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 1hup_1_A DATA FIRST_RESID 88 DATA SEQUENCE AASERKALQT EMARIKKWLT FSLGKQVGNK FFLTNGEIMT FEKVKALcVK DATA SEQUENCE FQASVATPRN AAENGAIQNL IKEEAFLGIT DEKTEGQFVD LTGNRLTYTN DATA SEQUENCE WNEGEPNNAG SDEDcVLLLK NGQWNDVPcS TSHLAVcEFP I 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 88 A HA 0.000 nan 4.320 nan 0.000 0.244 88 A C 0.000 177.579 177.584 -0.008 0.000 1.274 88 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 88 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 89 A N 0.756 123.571 122.820 -0.009 0.000 2.604 89 A HA 0.479 4.801 4.320 0.003 0.000 0.248 89 A C 1.165 178.742 177.584 -0.012 0.000 1.466 89 A CA 1.061 53.092 52.037 -0.010 0.000 1.222 89 A CB -1.305 17.688 19.000 -0.011 0.000 0.945 89 A HN 0.964 nan 8.150 nan 0.000 0.600 90 S N 0.307 116.001 115.700 -0.010 0.000 2.387 90 S HA -0.115 4.357 4.470 0.003 0.000 0.226 90 S C 1.798 176.390 174.600 -0.013 0.000 1.026 90 S CA 1.156 59.349 58.200 -0.011 0.000 0.972 90 S CB -0.105 63.090 63.200 -0.009 0.000 0.814 90 S HN 0.749 nan 8.310 nan 0.000 0.477 91 E N 1.910 122.103 120.200 -0.011 0.000 2.017 91 E HA -0.177 4.175 4.350 0.003 0.000 0.193 91 E C 2.175 178.766 176.600 -0.016 0.000 0.997 91 E CA 0.875 57.267 56.400 -0.012 0.000 0.804 91 E CB -0.528 29.166 29.700 -0.010 0.000 0.757 91 E HN 0.483 nan 8.360 nan 0.000 0.448 92 R N 1.360 121.851 120.500 -0.016 0.000 2.133 92 R HA -0.195 4.146 4.340 0.003 0.000 0.247 92 R C 2.333 178.619 176.300 -0.023 0.000 1.151 92 R CA 1.779 57.867 56.100 -0.019 0.000 0.971 92 R CB -0.078 30.212 30.300 -0.017 0.000 0.866 92 R HN -0.039 nan 8.270 nan 0.000 0.447 93 K N 0.460 120.847 120.400 -0.021 0.000 2.026 93 K HA -0.118 4.204 4.320 0.003 0.000 0.208 93 K C 1.849 178.432 176.600 -0.029 0.000 1.048 93 K CA 1.720 57.992 56.287 -0.024 0.000 0.929 93 K CB -0.316 32.172 32.500 -0.020 0.000 0.713 93 K HN 0.298 nan 8.250 nan 0.000 0.439 94 A N 1.664 124.468 122.820 -0.026 0.000 1.930 94 A HA -0.090 4.231 4.320 0.003 0.000 0.217 94 A C 2.218 179.779 177.584 -0.038 0.000 1.175 94 A CA 0.861 52.880 52.037 -0.029 0.000 0.627 94 A CB -0.315 18.672 19.000 -0.021 0.000 0.815 94 A HN 0.258 nan 8.150 nan 0.000 0.443 95 L N -0.224 120.979 121.223 -0.034 0.000 2.017 95 L HA -0.197 4.144 4.340 0.003 0.000 0.208 95 L C 2.662 179.500 176.870 -0.053 0.000 1.073 95 L CA 2.010 56.826 54.840 -0.039 0.000 0.745 95 L CB -1.637 40.404 42.059 -0.030 0.000 0.894 95 L HN 0.551 nan 8.230 nan 0.000 0.432 96 Q N -1.306 118.464 119.800 -0.050 0.000 2.167 96 Q HA -0.145 4.197 4.340 0.003 0.000 0.202 96 Q C 2.036 177.991 176.000 -0.075 0.000 0.970 96 Q CA 1.772 57.540 55.803 -0.058 0.000 0.855 96 Q CB -0.118 28.592 28.738 -0.047 0.000 0.911 96 Q HN 0.464 nan 8.270 nan 0.000 0.438 97 T N 0.530 115.041 114.554 -0.071 0.000 2.857 97 T HA -0.129 4.222 4.350 0.003 0.000 0.266 97 T C 1.599 176.227 174.700 -0.120 0.000 1.048 97 T CA 1.291 63.340 62.100 -0.084 0.000 1.139 97 T CB -0.047 68.783 68.868 -0.063 0.000 0.874 97 T HN 0.211 nan 8.240 nan 0.000 0.455 98 E N 0.934 121.067 120.200 -0.112 0.000 2.072 98 E HA -0.049 4.303 4.350 0.003 0.000 0.191 98 E C 2.028 178.504 176.600 -0.206 0.000 0.985 98 E CA 0.990 57.302 56.400 -0.147 0.000 0.801 98 E CB -0.274 29.370 29.700 -0.093 0.000 0.750 98 E HN 0.283 nan 8.360 nan 0.000 0.452 99 M N -0.249 119.258 119.600 -0.155 0.000 2.132 99 M HA 0.012 4.494 4.480 0.003 0.000 0.263 99 M C 1.972 178.153 176.300 -0.197 0.000 1.065 99 M CA 1.733 56.939 55.300 -0.157 0.000 1.122 99 M CB -0.318 32.220 32.600 -0.103 0.000 1.365 99 M HN 0.183 nan 8.290 nan 0.000 0.411 100 A N 0.533 123.244 122.820 -0.182 0.000 1.972 100 A HA -0.202 4.120 4.320 0.003 0.000 0.219 100 A C 2.162 179.586 177.584 -0.267 0.000 1.169 100 A CA 1.957 53.884 52.037 -0.183 0.000 0.635 100 A CB -0.784 18.134 19.000 -0.136 0.000 0.810 100 A HN 0.697 nan 8.150 nan 0.000 0.446 101 R N -0.473 119.804 120.500 -0.372 0.000 2.093 101 R HA 0.140 4.482 4.340 0.003 0.000 0.224 101 R C 1.799 177.466 176.300 -1.055 0.000 1.101 101 R CA 1.299 57.033 56.100 -0.610 0.000 0.979 101 R CB -0.609 29.357 30.300 -0.557 0.000 0.877 101 R HN 0.405 nan 8.270 nan 0.000 0.441 102 I N 1.606 121.653 120.570 -0.870 0.000 2.226 102 I HA -0.225 3.947 4.170 0.003 0.000 0.245 102 I C 2.233 178.156 176.117 -0.323 0.000 1.100 102 I CA 1.525 62.408 61.300 -0.696 0.000 1.374 102 I CB -0.168 37.633 38.000 -0.332 0.000 1.057 102 I HN 0.228 nan 8.210 nan 0.000 0.413 103 K N 0.460 120.699 120.400 -0.267 0.000 2.148 103 K HA -0.191 4.130 4.320 0.003 0.000 0.204 103 K C 2.154 178.674 176.600 -0.132 0.000 1.050 103 K CA 0.975 57.160 56.287 -0.170 0.000 0.942 103 K CB -0.073 32.325 32.500 -0.171 0.000 0.724 103 K HN 0.229 nan 8.250 nan 0.000 0.446 104 K N 0.019 120.313 120.400 -0.176 0.000 2.057 104 K HA -0.143 4.179 4.320 0.003 0.000 0.206 104 K C 1.829 178.517 176.600 0.146 0.000 1.050 104 K CA 1.109 57.358 56.287 -0.063 0.000 0.935 104 K CB 0.038 32.464 32.500 -0.123 0.000 0.715 104 K HN 0.143 nan 8.250 nan 0.000 0.439 105 W N 1.438 122.757 121.300 0.031 0.000 2.355 105 W HA -0.135 4.526 4.660 0.003 0.000 0.309 105 W C 1.889 178.502 176.519 0.157 0.000 1.206 105 W CA 0.593 57.993 57.345 0.092 0.000 1.284 105 W CB -1.070 28.424 29.460 0.058 0.000 1.145 105 W HN 0.071 nan 8.180 nan 0.000 0.502 106 L N 0.175 121.602 121.223 0.341 0.000 2.042 106 L HA -0.221 4.121 4.340 0.003 0.000 0.210 106 L C 2.449 179.503 176.870 0.307 0.000 1.076 106 L CA 2.330 57.336 54.840 0.277 0.000 0.749 106 L CB -1.791 40.377 42.059 0.182 0.000 0.893 106 L HN 0.081 nan 8.230 nan 0.000 0.432 107 T N -3.265 111.376 114.554 0.145 0.000 3.035 107 T HA -0.172 4.180 4.350 0.003 0.000 0.268 107 T C 1.571 176.438 174.700 0.278 0.000 1.109 107 T CA 0.620 62.788 62.100 0.114 0.000 1.119 107 T CB -0.399 68.407 68.868 -0.103 0.000 0.900 107 T HN 0.208 nan 8.240 nan 0.000 0.503 108 F N 2.944 122.980 119.950 0.143 0.000 2.147 108 F HA 0.127 4.656 4.527 0.003 0.000 0.291 108 F C 2.464 178.340 175.800 0.126 0.000 1.093 108 F CA 1.262 59.339 58.000 0.129 0.000 1.263 108 F CB -0.023 39.055 39.000 0.130 0.000 1.036 108 F HN 0.299 nan 8.300 nan 0.000 0.481 109 S N -1.170 114.631 115.700 0.168 0.000 2.520 109 S HA 0.089 4.560 4.470 0.003 0.000 0.219 109 S C 1.513 176.146 174.600 0.055 0.000 1.028 109 S CA 0.225 58.435 58.200 0.017 0.000 0.921 109 S CB -0.300 62.950 63.200 0.083 0.000 0.844 109 S HN 0.282 nan 8.310 nan 0.000 0.495 110 L N 2.174 123.485 121.223 0.146 0.000 2.131 110 L HA 0.474 4.815 4.340 0.003 0.000 0.206 110 L C 0.992 177.847 176.870 -0.026 0.000 1.087 110 L CA 1.568 56.459 54.840 0.086 0.000 0.767 110 L CB -0.380 41.768 42.059 0.147 0.000 0.917 110 L HN 0.553 nan 8.230 nan 0.000 0.441 111 G N -1.879 106.940 108.800 0.031 0.000 2.815 111 G HA2 0.391 4.353 3.960 0.003 0.000 0.305 111 G HA3 0.391 4.353 3.960 0.003 0.000 0.305 111 G C -1.507 173.459 174.900 0.110 0.000 1.277 111 G CA -0.721 44.273 45.100 -0.177 0.000 0.795 111 G HN -0.196 nan 8.290 nan 0.000 0.528 112 K N 0.951 121.423 120.400 0.120 0.000 2.376 112 K HA 0.394 4.716 4.320 0.003 0.000 0.257 112 K C -0.930 175.918 176.600 0.413 0.000 0.939 112 K CA -0.544 55.907 56.287 0.273 0.000 0.809 112 K CB 2.318 34.966 32.500 0.246 0.000 1.121 112 K HN 0.608 nan 8.250 nan 0.000 0.425 113 Q N 2.267 122.280 119.800 0.355 0.000 2.290 113 Q HA 0.417 4.758 4.340 0.003 0.000 0.259 113 Q C -1.246 174.850 176.000 0.160 0.000 0.941 113 Q CA -0.651 55.302 55.803 0.251 0.000 0.912 113 Q CB 1.444 30.246 28.738 0.106 0.000 1.244 113 Q HN 0.303 nan 8.270 nan 0.000 0.441 114 V N 4.828 124.809 119.914 0.112 0.000 2.445 114 V HA 0.465 4.586 4.120 0.003 0.000 0.283 114 V C 0.648 176.769 176.094 0.046 0.000 1.014 114 V CA 0.327 62.695 62.300 0.114 0.000 0.852 114 V CB 0.569 32.527 31.823 0.224 0.000 1.021 114 V HN 1.133 nan 8.190 nan 0.000 0.435 115 G N 5.727 114.546 108.800 0.031 0.000 2.557 115 G HA2 -0.332 3.629 3.960 0.003 0.000 0.292 115 G HA3 -0.332 3.629 3.960 0.003 0.000 0.292 115 G C 0.500 175.394 174.900 -0.010 0.000 1.162 115 G CA 0.746 45.853 45.100 0.010 0.000 0.964 115 G HN 1.164 nan 8.290 nan 0.000 0.541 116 N N 1.230 119.920 118.700 -0.017 0.000 2.251 116 N HA 0.271 5.013 4.740 0.003 0.000 0.217 116 N C 0.265 175.750 175.510 -0.041 0.000 1.124 116 N CA 0.456 53.492 53.050 -0.025 0.000 0.843 116 N CB 0.481 38.960 38.487 -0.013 0.000 1.024 116 N HN 0.736 nan 8.380 nan 0.000 0.501 117 K N 0.093 120.440 120.400 -0.088 0.000 2.203 117 K HA 0.376 4.697 4.320 0.003 0.000 0.251 117 K C -1.613 174.883 176.600 -0.174 0.000 0.944 117 K CA -0.794 55.368 56.287 -0.208 0.000 0.829 117 K CB 1.619 33.841 32.500 -0.464 0.000 1.125 117 K HN -0.033 nan 8.250 nan 0.000 0.430 118 F N 3.437 123.180 119.950 -0.344 0.000 2.577 118 F HA 0.383 4.912 4.527 0.003 0.000 0.344 118 F C -1.435 174.264 175.800 -0.168 0.000 1.145 118 F CA -1.643 56.233 58.000 -0.206 0.000 0.996 118 F CB 0.354 39.318 39.000 -0.061 0.000 1.248 118 F HN 0.339 nan 8.300 nan 0.000 0.447 119 F N 6.394 126.332 119.950 -0.020 0.000 2.438 119 F HA 0.557 5.085 4.527 0.003 0.000 0.356 119 F C -0.252 175.360 175.800 -0.313 0.000 1.099 119 F CA -0.330 57.616 58.000 -0.089 0.000 1.185 119 F CB 0.647 39.626 39.000 -0.036 0.000 1.115 119 F HN 0.222 nan 8.300 nan 0.000 0.526 120 L N 2.025 123.244 121.223 -0.007 0.000 2.434 120 L HA 0.627 4.968 4.340 0.003 0.000 0.260 120 L C -0.316 176.546 176.870 -0.013 0.000 0.983 120 L CA -0.669 54.077 54.840 -0.157 0.000 0.820 120 L CB 2.802 44.635 42.059 -0.377 0.000 1.361 120 L HN 0.513 nan 8.230 nan 0.000 0.410 121 T N -0.581 113.935 114.554 -0.062 0.000 2.876 121 T HA 0.289 4.641 4.350 0.003 0.000 0.289 121 T C 0.218 174.880 174.700 -0.062 0.000 1.014 121 T CA -0.624 61.455 62.100 -0.036 0.000 0.986 121 T CB 1.053 69.905 68.868 -0.026 0.000 1.021 121 T HN 0.743 nan 8.240 nan 0.000 0.458 122 N N 2.348 121.013 118.700 -0.057 0.000 2.336 122 N HA 0.194 4.936 4.740 0.003 0.000 0.189 122 N C 1.351 176.841 175.510 -0.034 0.000 1.113 122 N CA 0.734 53.745 53.050 -0.066 0.000 0.858 122 N CB -0.184 38.252 38.487 -0.086 0.000 0.970 122 N HN 1.092 nan 8.380 nan 0.000 0.471 123 G N -0.344 108.442 108.800 -0.024 0.000 2.153 123 G HA2 -0.292 3.670 3.960 0.003 0.000 0.252 123 G HA3 -0.292 3.670 3.960 0.003 0.000 0.252 123 G C -0.593 174.306 174.900 -0.002 0.000 0.994 123 G CA 0.374 45.467 45.100 -0.013 0.000 0.698 123 G HN 0.555 nan 8.290 nan 0.000 0.521 124 E N -0.359 119.845 120.200 0.005 0.000 2.227 124 E HA 0.628 4.980 4.350 0.003 0.000 0.268 124 E C 0.456 177.077 176.600 0.035 0.000 0.907 124 E CA -0.885 55.524 56.400 0.016 0.000 0.786 124 E CB 1.971 31.680 29.700 0.014 0.000 1.191 124 E HN 0.581 nan 8.360 nan 0.000 0.411 125 I N 0.690 121.280 120.570 0.034 0.000 2.412 125 I HA 0.620 4.792 4.170 0.003 0.000 0.296 125 I C -0.375 175.781 176.117 0.065 0.000 0.987 125 I CA -0.602 60.730 61.300 0.053 0.000 1.180 125 I CB 0.771 38.776 38.000 0.009 0.000 1.340 125 I HN 0.619 nan 8.210 nan 0.000 0.455 126 M N 3.510 123.187 119.600 0.127 0.000 3.008 126 M HA 0.467 4.949 4.480 0.003 0.000 0.271 126 M C -0.572 175.863 176.300 0.226 0.000 1.265 126 M CA -0.744 54.627 55.300 0.119 0.000 0.817 126 M CB 1.697 34.342 32.600 0.075 0.000 1.638 126 M HN 0.661 nan 8.290 nan 0.000 0.479 127 T N -1.247 113.397 114.554 0.149 0.000 2.860 127 T HA 0.295 4.646 4.350 0.003 0.000 0.299 127 T C 0.606 175.297 174.700 -0.016 0.000 1.045 127 T CA -0.348 61.846 62.100 0.157 0.000 1.071 127 T CB 0.845 69.764 68.868 0.086 0.000 0.985 127 T HN 0.571 nan 8.240 nan 0.000 0.537 128 F N 1.759 121.409 119.950 -0.499 0.000 2.063 128 F HA -0.143 4.385 4.527 0.002 0.000 0.298 128 F C 2.372 177.983 175.800 -0.316 0.000 1.109 128 F CA 2.078 59.633 58.000 -0.742 0.000 1.212 128 F CB -0.530 37.972 39.000 -0.831 0.000 0.973 128 F HN 0.656 nan 8.300 nan 0.000 0.480 129 E N 0.472 120.529 120.200 -0.239 0.000 2.130 129 E HA -0.220 4.131 4.350 0.003 0.000 0.196 129 E C 2.172 178.626 176.600 -0.243 0.000 0.998 129 E CA 1.263 57.509 56.400 -0.257 0.000 0.806 129 E CB -0.411 29.237 29.700 -0.087 0.000 0.738 129 E HN 0.423 nan 8.360 nan 0.000 0.459 130 K N 0.506 120.812 120.400 -0.157 0.000 2.026 130 K HA -0.062 4.260 4.320 0.003 0.000 0.208 130 K C 2.369 178.891 176.600 -0.129 0.000 1.048 130 K CA 0.668 56.895 56.287 -0.099 0.000 0.929 130 K CB -0.787 31.693 32.500 -0.033 0.000 0.713 130 K HN 0.055 nan 8.250 nan 0.000 0.439 131 V N 2.111 121.922 119.914 -0.172 0.000 2.332 131 V HA -0.242 3.880 4.120 0.003 0.000 0.248 131 V C 2.410 178.358 176.094 -0.244 0.000 1.055 131 V CA 1.647 63.853 62.300 -0.157 0.000 1.038 131 V CB -0.405 31.352 31.823 -0.110 0.000 0.651 131 V HN 0.331 nan 8.190 nan 0.000 0.450 132 K N 0.098 120.237 120.400 -0.434 0.000 2.009 132 K HA -0.184 4.138 4.320 0.003 0.000 0.210 132 K C 2.362 178.837 176.600 -0.209 0.000 1.049 132 K CA 1.615 57.663 56.287 -0.398 0.000 0.929 132 K CB -0.473 31.705 32.500 -0.537 0.000 0.714 132 K HN 0.476 nan 8.250 nan 0.000 0.440 133 A N 1.572 124.291 122.820 -0.168 0.000 1.883 133 A HA -0.189 4.133 4.320 0.003 0.000 0.217 133 A C 2.115 179.681 177.584 -0.031 0.000 1.186 133 A CA 1.337 53.323 52.037 -0.086 0.000 0.624 133 A CB -0.642 18.318 19.000 -0.066 0.000 0.822 133 A HN 0.274 nan 8.150 nan 0.000 0.444 134 L N 0.106 121.317 121.223 -0.020 0.000 1.971 134 L HA -0.229 4.113 4.340 0.003 0.000 0.215 134 L C 2.548 179.475 176.870 0.096 0.000 1.072 134 L CA 2.586 57.462 54.840 0.060 0.000 0.758 134 L CB -1.067 41.000 42.059 0.014 0.000 0.889 134 L HN 0.486 nan 8.230 nan 0.000 0.433 135 c N -1.583 117.000 118.600 -0.027 0.000 2.413 135 c HA -0.162 4.410 4.570 0.003 0.000 0.276 135 c C 2.752 176.810 174.090 -0.053 0.000 1.236 135 c CA 0.909 57.182 56.329 -0.093 0.000 1.735 135 c CB -1.097 41.318 42.510 -0.159 0.000 2.031 135 c HN 0.542 nan 8.230 nan 0.000 0.474 136 V N 1.218 121.102 119.914 -0.049 0.000 2.332 136 V HA -0.270 3.851 4.120 0.003 0.000 0.248 136 V C 2.572 178.665 176.094 -0.001 0.000 1.055 136 V CA 2.222 64.497 62.300 -0.042 0.000 1.038 136 V CB -0.674 31.117 31.823 -0.054 0.000 0.651 136 V HN 0.599 nan 8.190 nan 0.000 0.450 137 K N -0.933 119.495 120.400 0.046 0.000 2.281 137 K HA -0.159 4.162 4.320 0.003 0.000 0.203 137 K C 1.314 177.891 176.600 -0.038 0.000 1.046 137 K CA 1.572 57.874 56.287 0.025 0.000 0.938 137 K CB -0.089 32.465 32.500 0.089 0.000 0.737 137 K HN 0.473 nan 8.250 nan 0.000 0.458 138 F N 0.654 120.583 119.950 -0.035 0.000 2.647 138 F HA 0.165 4.693 4.527 0.002 0.000 0.300 138 F C 0.051 175.831 175.800 -0.034 0.000 1.106 138 F CA -0.341 57.673 58.000 0.023 0.000 1.313 138 F CB 0.579 39.652 39.000 0.121 0.000 1.007 138 F HN -0.002 nan 8.300 nan 0.000 0.536 139 Q N -0.770 119.050 119.800 0.032 0.000 2.481 139 Q HA -0.210 4.132 4.340 0.003 0.000 0.258 139 Q C -0.016 175.916 176.000 -0.114 0.000 0.961 139 Q CA 0.867 56.661 55.803 -0.015 0.000 1.121 139 Q CB -1.600 27.162 28.738 0.039 0.000 1.503 139 Q HN 0.453 nan 8.270 nan 0.000 0.544 140 A N -1.137 121.519 122.820 -0.274 0.000 2.312 140 A HA 0.904 5.226 4.320 0.003 0.000 0.310 140 A C -0.167 177.245 177.584 -0.287 0.000 1.139 140 A CA 0.213 51.942 52.037 -0.513 0.000 0.886 140 A CB 2.190 20.386 19.000 -1.340 0.000 1.350 140 A HN 0.203 nan 8.150 nan 0.000 0.479 141 S N -1.418 114.133 115.700 -0.248 0.000 2.599 141 S HA 0.560 5.031 4.470 0.003 0.000 0.287 141 S C -0.704 173.841 174.600 -0.093 0.000 1.105 141 S CA -0.499 57.623 58.200 -0.130 0.000 0.899 141 S CB 1.310 64.470 63.200 -0.067 0.000 1.100 141 S HN 0.934 nan 8.310 nan 0.000 0.482 142 V N 3.128 123.009 119.914 -0.054 0.000 2.694 142 V HA 0.274 4.396 4.120 0.003 0.000 0.306 142 V C 1.083 177.219 176.094 0.069 0.000 1.054 142 V CA 0.146 62.447 62.300 0.002 0.000 1.161 142 V CB 0.123 31.958 31.823 0.021 0.000 0.916 142 V HN 1.029 nan 8.190 nan 0.000 0.490 143 A N 4.370 127.259 122.820 0.115 0.000 2.548 143 A HA 0.387 4.709 4.320 0.003 0.000 0.247 143 A C 0.588 178.226 177.584 0.090 0.000 1.067 143 A CA 0.285 52.440 52.037 0.197 0.000 0.757 143 A CB -0.326 18.759 19.000 0.142 0.000 0.996 143 A HN 0.894 nan 8.150 nan 0.000 0.504 144 T N 6.288 120.929 114.554 0.146 0.000 3.009 144 T HA 0.438 4.789 4.350 0.003 0.000 0.346 144 T C -2.827 171.939 174.700 0.110 0.000 1.092 144 T CA -0.771 61.364 62.100 0.058 0.000 1.080 144 T CB 1.295 70.210 68.868 0.078 0.000 1.037 144 T HN 0.584 nan 8.240 nan 0.000 0.487 145 P HA 0.222 nan 4.420 nan 0.000 0.271 145 P C 0.036 177.467 177.300 0.219 0.000 1.226 145 P CA -0.297 62.873 63.100 0.118 0.000 0.765 145 P CB 1.117 32.893 31.700 0.127 0.000 0.835 146 R N 2.382 122.970 120.500 0.146 0.000 2.432 146 R HA 0.160 4.501 4.340 0.003 0.000 0.260 146 R C 0.139 176.426 176.300 -0.020 0.000 0.935 146 R CA -0.042 56.142 56.100 0.140 0.000 1.080 146 R CB 0.000 30.370 30.300 0.116 0.000 1.155 146 R HN 0.671 nan 8.270 nan 0.000 0.531 147 N N -3.298 115.205 118.700 -0.329 0.000 3.348 147 N HA 0.119 4.861 4.740 0.003 0.000 0.233 147 N C 0.002 174.933 175.510 -0.964 0.000 1.440 147 N CA -0.204 52.394 53.050 -0.753 0.000 0.887 147 N CB 0.365 38.681 38.487 -0.286 0.000 1.410 147 N HN -0.188 nan 8.380 nan 0.000 0.502 148 A N 0.190 122.480 122.820 -0.883 0.000 1.917 148 A HA 0.021 4.343 4.320 0.003 0.000 0.219 148 A C 2.151 179.626 177.584 -0.182 0.000 1.182 148 A CA 2.702 54.493 52.037 -0.411 0.000 0.633 148 A CB -1.575 17.328 19.000 -0.163 0.000 0.819 148 A HN 1.005 nan 8.150 nan 0.000 0.448 149 A N -0.221 122.515 122.820 -0.140 0.000 1.883 149 A HA -0.206 4.115 4.320 0.003 0.000 0.217 149 A C 1.945 179.524 177.584 -0.009 0.000 1.186 149 A CA 1.721 53.731 52.037 -0.044 0.000 0.624 149 A CB -0.598 18.394 19.000 -0.015 0.000 0.822 149 A HN 0.654 nan 8.150 nan 0.000 0.444 150 E N -0.706 119.490 120.200 -0.007 0.000 2.077 150 E HA -0.216 4.135 4.350 0.003 0.000 0.193 150 E C 2.012 178.536 176.600 -0.126 0.000 0.989 150 E CA 1.235 57.669 56.400 0.057 0.000 0.800 150 E CB -0.258 29.536 29.700 0.157 0.000 0.746 150 E HN 0.703 nan 8.360 nan 0.000 0.452 151 N N 0.301 118.957 118.700 -0.074 0.000 2.084 151 N HA -0.128 4.614 4.740 0.003 0.000 0.190 151 N C 1.904 177.393 175.510 -0.035 0.000 1.030 151 N CA 1.594 54.651 53.050 0.011 0.000 0.849 151 N CB -0.287 38.341 38.487 0.235 0.000 1.012 151 N HN 0.155 nan 8.380 nan 0.000 0.423 152 G N -0.463 108.321 108.800 -0.027 0.000 2.422 152 G HA2 -0.162 3.799 3.960 0.003 0.000 0.218 152 G HA3 -0.162 3.799 3.960 0.003 0.000 0.218 152 G C 1.532 176.405 174.900 -0.046 0.000 1.146 152 G CA 0.879 45.966 45.100 -0.023 0.000 0.769 152 G HN 0.474 nan 8.290 nan 0.000 0.547 153 A N 0.924 123.710 122.820 -0.056 0.000 1.877 153 A HA 0.039 4.361 4.320 0.003 0.000 0.216 153 A C 2.393 179.893 177.584 -0.140 0.000 1.186 153 A CA 1.307 53.323 52.037 -0.034 0.000 0.620 153 A CB -0.355 18.705 19.000 0.099 0.000 0.822 153 A HN 0.370 nan 8.150 nan 0.000 0.443 154 I N -0.805 119.558 120.570 -0.345 0.000 2.226 154 I HA -0.293 3.879 4.170 0.003 0.000 0.245 154 I C 2.814 178.823 176.117 -0.180 0.000 1.100 154 I CA 1.695 62.766 61.300 -0.382 0.000 1.374 154 I CB -0.490 37.199 38.000 -0.518 0.000 1.057 154 I HN 0.516 nan 8.210 nan 0.000 0.413 155 Q N 1.185 120.910 119.800 -0.125 0.000 2.045 155 Q HA -0.258 4.083 4.340 0.003 0.000 0.206 155 Q C 2.025 177.990 176.000 -0.057 0.000 0.991 155 Q CA 2.033 57.795 55.803 -0.068 0.000 0.851 155 Q CB -0.002 28.716 28.738 -0.032 0.000 0.911 155 Q HN 0.473 nan 8.270 nan 0.000 0.418 156 N N 0.513 119.181 118.700 -0.052 0.000 2.104 156 N HA -0.177 4.565 4.740 0.003 0.000 0.190 156 N C 1.651 177.134 175.510 -0.045 0.000 1.024 156 N CA 0.920 53.946 53.050 -0.040 0.000 0.853 156 N CB -0.403 38.067 38.487 -0.029 0.000 1.008 156 N HN 0.215 nan 8.380 nan 0.000 0.424 157 L N 1.362 122.554 121.223 -0.053 0.000 2.056 157 L HA 0.078 4.420 4.340 0.003 0.000 0.207 157 L C 0.840 177.680 176.870 -0.050 0.000 1.078 157 L CA 0.869 55.680 54.840 -0.049 0.000 0.749 157 L CB -0.515 41.517 42.059 -0.045 0.000 0.901 157 L HN 0.169 nan 8.230 nan 0.000 0.433 158 I N -2.794 117.742 120.570 -0.057 0.000 2.779 158 I HA 0.149 4.320 4.170 0.003 0.000 0.285 158 I C 0.661 176.754 176.117 -0.039 0.000 1.134 158 I CA -0.253 61.017 61.300 -0.049 0.000 1.398 158 I CB 0.416 38.381 38.000 -0.058 0.000 1.404 158 I HN -0.027 nan 8.210 nan 0.000 0.587 159 K N 2.989 123.370 120.400 -0.031 0.000 2.402 159 K HA 0.400 4.722 4.320 0.003 0.000 0.203 159 K C -0.300 176.288 176.600 -0.021 0.000 1.077 159 K CA 0.211 56.483 56.287 -0.025 0.000 1.051 159 K CB 0.695 33.182 32.500 -0.021 0.000 0.907 159 K HN 0.753 nan 8.250 nan 0.000 0.554 160 E N 0.557 120.743 120.200 -0.024 0.000 2.449 160 E HA 0.224 4.576 4.350 0.003 0.000 0.278 160 E C -1.349 175.229 176.600 -0.036 0.000 0.992 160 E CA -0.787 55.602 56.400 -0.019 0.000 0.807 160 E CB 1.539 31.237 29.700 -0.004 0.000 1.350 160 E HN -0.159 nan 8.360 nan 0.000 0.462 161 E N 0.781 120.955 120.200 -0.044 0.000 2.465 161 E HA 0.286 4.637 4.350 0.003 0.000 0.260 161 E C -0.980 175.537 176.600 -0.138 0.000 0.980 161 E CA 0.267 56.597 56.400 -0.117 0.000 0.927 161 E CB 0.712 30.302 29.700 -0.182 0.000 0.934 161 E HN 0.422 nan 8.360 nan 0.000 0.459 162 A N 3.459 126.178 122.820 -0.167 0.000 2.350 162 A HA 0.574 4.896 4.320 0.003 0.000 0.324 162 A C -0.970 176.532 177.584 -0.136 0.000 1.118 162 A CA -0.695 51.277 52.037 -0.108 0.000 0.783 162 A CB 0.509 19.475 19.000 -0.057 0.000 1.236 162 A HN 0.464 nan 8.150 nan 0.000 0.457 163 F N 0.983 120.922 119.950 -0.017 0.000 2.506 163 F HA 0.392 4.920 4.527 0.001 0.000 0.351 163 F C 0.606 176.376 175.800 -0.050 0.000 1.136 163 F CA 0.490 58.484 58.000 -0.009 0.000 1.298 163 F CB 0.590 39.715 39.000 0.207 0.000 1.145 163 F HN 0.359 nan 8.300 nan 0.000 0.593 164 L N 1.042 122.330 121.223 0.108 0.000 2.313 164 L HA 0.519 4.861 4.340 0.003 0.000 0.268 164 L C 0.786 177.712 176.870 0.093 0.000 1.010 164 L CA -1.027 53.781 54.840 -0.053 0.000 0.814 164 L CB 1.524 43.346 42.059 -0.394 0.000 1.304 164 L HN 0.688 nan 8.230 nan 0.000 0.441 165 G N 2.287 111.132 108.800 0.076 0.000 3.458 165 G HA2 0.486 4.448 3.960 0.003 0.000 0.256 165 G HA3 0.486 4.448 3.960 0.003 0.000 0.256 165 G C -0.278 174.683 174.900 0.101 0.000 0.938 165 G CA 0.063 45.265 45.100 0.170 0.000 1.890 165 G HN 0.311 nan 8.290 nan 0.000 0.639 166 I N 0.733 121.328 120.570 0.042 0.000 2.656 166 I HA 0.557 4.729 4.170 0.003 0.000 0.292 166 I C -0.172 175.995 176.117 0.084 0.000 1.144 166 I CA -0.739 60.594 61.300 0.056 0.000 1.038 166 I CB 2.858 40.827 38.000 -0.051 0.000 1.244 166 I HN 0.274 nan 8.210 nan 0.000 0.420 167 T N 0.055 114.727 114.554 0.196 0.000 2.769 167 T HA 0.401 4.753 4.350 0.003 0.000 0.306 167 T C -1.385 173.343 174.700 0.046 0.000 1.400 167 T CA -0.649 61.541 62.100 0.151 0.000 1.007 167 T CB 2.140 70.986 68.868 -0.036 0.000 1.392 167 T HN 0.675 nan 8.240 nan 0.000 0.500 168 D N -0.845 119.417 120.400 -0.230 0.000 2.740 168 D HA 0.204 4.846 4.640 0.003 0.000 0.301 168 D C 0.687 176.847 176.300 -0.233 0.000 1.408 168 D CA -0.426 53.310 54.000 -0.441 0.000 0.808 168 D CB 0.064 40.206 40.800 -1.096 0.000 1.128 168 D HN 0.750 nan 8.370 nan 0.000 0.465 169 E N 1.291 121.421 120.200 -0.116 0.000 2.038 169 E HA -0.247 4.105 4.350 0.003 0.000 0.195 169 E C 1.948 178.513 176.600 -0.058 0.000 1.000 169 E CA 1.761 58.122 56.400 -0.065 0.000 0.803 169 E CB 0.066 29.756 29.700 -0.017 0.000 0.750 169 E HN 0.468 nan 8.360 nan 0.000 0.448 170 K N 0.198 120.569 120.400 -0.047 0.000 2.062 170 K HA -0.026 4.296 4.320 0.003 0.000 0.205 170 K C 0.299 176.868 176.600 -0.051 0.000 1.051 170 K CA 1.277 57.543 56.287 -0.036 0.000 0.941 170 K CB 0.203 32.693 32.500 -0.017 0.000 0.719 170 K HN -0.130 nan 8.250 nan 0.000 0.440 171 T N 2.066 116.574 114.554 -0.076 0.000 3.009 171 T HA 0.108 4.460 4.350 0.003 0.000 0.346 171 T C -1.463 173.154 174.700 -0.138 0.000 1.092 171 T CA -0.651 61.399 62.100 -0.082 0.000 1.080 171 T CB 1.415 70.249 68.868 -0.056 0.000 1.037 171 T HN 0.217 nan 8.240 nan 0.000 0.487 172 E N 1.920 122.040 120.200 -0.133 0.000 2.652 172 E HA 0.257 4.609 4.350 0.003 0.000 0.255 172 E C 1.453 177.942 176.600 -0.186 0.000 0.952 172 E CA 1.818 58.115 56.400 -0.172 0.000 0.947 172 E CB -0.356 29.279 29.700 -0.109 0.000 0.912 172 E HN 0.872 nan 8.360 nan 0.000 0.489 173 G N 3.776 112.398 108.800 -0.297 0.000 2.284 173 G HA2 -0.371 3.591 3.960 0.003 0.000 0.247 173 G HA3 -0.371 3.591 3.960 0.003 0.000 0.247 173 G C 0.328 175.122 174.900 -0.176 0.000 1.012 173 G CA 0.369 45.346 45.100 -0.205 0.000 0.618 173 G HN 0.620 nan 8.290 nan 0.000 0.521 174 Q N 0.631 120.306 119.800 -0.208 0.000 2.503 174 Q HA 0.593 4.935 4.340 0.003 0.000 0.227 174 Q C -0.613 175.314 176.000 -0.122 0.000 1.109 174 Q CA -0.754 55.004 55.803 -0.076 0.000 0.922 174 Q CB -0.155 28.558 28.738 -0.042 0.000 1.249 174 Q HN 0.257 nan 8.270 nan 0.000 0.530 175 F N 2.128 122.156 119.950 0.130 0.000 2.443 175 F HA 0.391 4.920 4.527 0.003 0.000 0.353 175 F C 0.317 176.198 175.800 0.136 0.000 1.101 175 F CA -0.068 58.033 58.000 0.168 0.000 1.226 175 F CB 1.103 40.295 39.000 0.321 0.000 1.140 175 F HN 0.216 nan 8.300 nan 0.000 0.557 176 V N 2.716 122.795 119.914 0.274 0.000 3.216 176 V HA 0.226 4.347 4.120 0.003 0.000 0.302 176 V C -0.714 175.471 176.094 0.152 0.000 1.286 176 V CA -0.924 61.484 62.300 0.180 0.000 1.048 176 V CB 2.359 34.246 31.823 0.108 0.000 1.081 176 V HN 0.615 nan 8.190 nan 0.000 0.442 177 D N 0.920 121.395 120.400 0.124 0.000 2.346 177 D HA 0.133 4.775 4.640 0.003 0.000 0.236 177 D C 1.115 177.472 176.300 0.095 0.000 1.259 177 D CA 0.334 54.396 54.000 0.103 0.000 0.898 177 D CB 0.907 41.760 40.800 0.089 0.000 1.178 177 D HN 0.445 nan 8.370 nan 0.000 0.457 178 L N 0.557 121.835 121.223 0.091 0.000 2.551 178 L HA -0.078 4.264 4.340 0.003 0.000 0.228 178 L C 1.920 178.824 176.870 0.056 0.000 1.153 178 L CA 0.858 55.749 54.840 0.084 0.000 0.851 178 L CB -0.297 41.806 42.059 0.074 0.000 0.959 178 L HN 0.448 nan 8.230 nan 0.000 0.451 179 T N -5.031 109.556 114.554 0.054 0.000 3.054 179 T HA 0.311 4.662 4.350 0.003 0.000 0.255 179 T C 1.372 176.099 174.700 0.044 0.000 1.035 179 T CA 0.391 62.516 62.100 0.042 0.000 0.941 179 T CB 0.867 69.758 68.868 0.038 0.000 1.026 179 T HN 0.358 nan 8.240 nan 0.000 0.533 180 G N 1.639 110.471 108.800 0.054 0.000 2.176 180 G HA2 -0.238 3.724 3.960 0.003 0.000 0.253 180 G HA3 -0.238 3.724 3.960 0.003 0.000 0.253 180 G C -0.039 174.896 174.900 0.058 0.000 0.979 180 G CA -0.279 44.852 45.100 0.051 0.000 0.641 180 G HN 0.586 nan 8.290 nan 0.000 0.530 181 N N 0.966 119.705 118.700 0.065 0.000 2.497 181 N HA 0.316 5.058 4.740 0.003 0.000 0.271 181 N C 0.748 176.313 175.510 0.093 0.000 1.142 181 N CA -0.056 53.037 53.050 0.072 0.000 0.965 181 N CB 0.592 39.120 38.487 0.069 0.000 1.077 181 N HN 0.410 nan 8.380 nan 0.000 0.462 182 R N 1.264 121.820 120.500 0.093 0.000 2.641 182 R HA 0.260 4.601 4.340 0.003 0.000 0.269 182 R C 0.171 176.551 176.300 0.133 0.000 1.074 182 R CA -0.319 55.851 56.100 0.116 0.000 1.133 182 R CB 0.613 30.974 30.300 0.101 0.000 1.029 182 R HN 0.381 nan 8.270 nan 0.000 0.488 183 L N 1.530 122.854 121.223 0.169 0.000 2.397 183 L HA 0.151 4.492 4.340 0.003 0.000 0.271 183 L C 1.430 178.392 176.870 0.154 0.000 1.148 183 L CA -0.121 54.827 54.840 0.181 0.000 0.825 183 L CB 1.163 43.357 42.059 0.226 0.000 1.117 183 L HN 0.857 nan 8.230 nan 0.000 0.456 184 T N -1.727 112.924 114.554 0.161 0.000 2.990 184 T HA 0.072 4.423 4.350 0.003 0.000 0.250 184 T C -0.138 174.664 174.700 0.170 0.000 1.041 184 T CA 0.075 62.259 62.100 0.140 0.000 1.010 184 T CB 0.012 68.955 68.868 0.125 0.000 1.003 184 T HN 0.428 nan 8.240 nan 0.000 0.499 185 Y N 2.582 122.913 120.300 0.051 0.000 2.406 185 Y HA 0.576 5.127 4.550 0.003 0.000 0.340 185 Y C -0.893 174.959 175.900 -0.079 0.000 0.975 185 Y CA -0.882 57.212 58.100 -0.010 0.000 1.056 185 Y CB 1.993 40.465 38.460 0.021 0.000 1.210 185 Y HN 0.235 nan 8.280 nan 0.000 0.448 186 T N 2.097 116.004 114.554 -1.078 0.000 2.900 186 T HA 0.390 4.742 4.350 0.003 0.000 0.303 186 T C -1.298 172.255 174.700 -1.911 0.000 1.142 186 T CA -0.964 60.215 62.100 -1.534 0.000 1.007 186 T CB 1.714 70.109 68.868 -0.788 0.000 1.156 186 T HN 0.588 nan 8.240 nan 0.000 0.490 187 N N 0.651 117.784 118.700 -2.612 0.000 2.664 187 N HA 0.262 5.003 4.740 0.003 0.000 0.287 187 N C -1.510 173.210 175.510 -1.316 0.000 1.869 187 N CA -0.708 51.331 53.050 -1.684 0.000 0.832 187 N CB 0.146 37.758 38.487 -1.459 0.000 1.293 187 N HN 0.731 nan 8.380 nan 0.000 0.498 188 W N 0.802 121.666 121.300 -0.727 0.000 2.158 188 W HA 0.242 4.903 4.660 0.003 0.000 0.339 188 W C 1.276 177.657 176.519 -0.230 0.000 1.294 188 W CA -0.433 56.702 57.345 -0.351 0.000 1.231 188 W CB 0.357 29.672 29.460 -0.242 0.000 1.143 188 W HN 0.207 nan 8.180 nan 0.000 0.571 189 N N 1.438 120.246 118.700 0.181 0.000 2.483 189 N HA 0.056 4.797 4.740 0.003 0.000 0.269 189 N C -0.708 174.837 175.510 0.058 0.000 1.209 189 N CA -0.309 52.788 53.050 0.078 0.000 0.969 189 N CB 0.563 39.103 38.487 0.088 0.000 1.173 189 N HN 0.310 nan 8.380 nan 0.000 0.475 190 E N 0.096 120.307 120.200 0.019 0.000 2.465 190 E HA 0.303 4.655 4.350 0.003 0.000 0.260 190 E C 0.927 177.525 176.600 -0.003 0.000 0.980 190 E CA 1.323 57.724 56.400 0.001 0.000 0.927 190 E CB -0.102 29.594 29.700 -0.006 0.000 0.934 190 E HN 0.744 nan 8.360 nan 0.000 0.459 191 G N 2.109 110.895 108.800 -0.023 0.000 2.159 191 G HA2 -0.238 3.724 3.960 0.003 0.000 0.256 191 G HA3 -0.238 3.724 3.960 0.003 0.000 0.256 191 G C -0.172 174.691 174.900 -0.062 0.000 0.977 191 G CA -0.010 45.067 45.100 -0.038 0.000 0.652 191 G HN 0.397 nan 8.290 nan 0.000 0.531 192 E N 0.420 120.576 120.200 -0.073 0.000 2.277 192 E HA 0.546 4.897 4.350 0.003 0.000 0.266 192 E C -2.622 173.711 176.600 -0.446 0.000 0.901 192 E CA -1.860 54.445 56.400 -0.159 0.000 0.782 192 E CB 2.593 32.317 29.700 0.040 0.000 1.228 192 E HN 0.215 nan 8.360 nan 0.000 0.424 193 P HA 0.207 nan 4.420 nan 0.000 0.282 193 P C -0.086 177.034 177.300 -0.300 0.000 1.249 193 P CA -0.309 62.379 63.100 -0.686 0.000 0.806 193 P CB 0.955 31.994 31.700 -1.101 0.000 0.984 194 N N 1.113 119.723 118.700 -0.150 0.000 2.193 194 N HA -0.056 4.686 4.740 0.003 0.000 0.210 194 N C 0.444 175.931 175.510 -0.039 0.000 1.215 194 N CA -0.148 52.851 53.050 -0.084 0.000 0.901 194 N CB -1.000 37.452 38.487 -0.058 0.000 1.060 194 N HN 0.293 nan 8.380 nan 0.000 0.508 195 N N 0.320 119.016 118.700 -0.008 0.000 2.727 195 N HA -0.214 4.528 4.740 0.003 0.000 0.249 195 N C -0.523 174.993 175.510 0.009 0.000 1.048 195 N CA 0.720 53.781 53.050 0.018 0.000 0.714 195 N CB -1.554 36.934 38.487 0.001 0.000 0.959 195 N HN 0.652 nan 8.380 nan 0.000 0.544 196 A N 0.002 122.828 122.820 0.010 0.000 2.565 196 A HA 0.459 4.781 4.320 0.003 0.000 0.237 196 A C 1.857 179.450 177.584 0.016 0.000 1.053 196 A CA 0.956 52.999 52.037 0.009 0.000 0.755 196 A CB -0.466 18.541 19.000 0.012 0.000 0.980 196 A HN 1.639 nan 8.150 nan 0.000 0.506 197 G N 1.123 109.930 108.800 0.010 0.000 2.175 197 G HA2 -0.134 3.827 3.960 0.003 0.000 0.265 197 G HA3 -0.134 3.827 3.960 0.003 0.000 0.265 197 G C 0.753 175.660 174.900 0.011 0.000 0.979 197 G CA 0.877 45.984 45.100 0.012 0.000 0.663 197 G HN 2.163 nan 8.290 nan 0.000 0.533 198 S N -1.600 114.104 115.700 0.006 0.000 3.445 198 S HA -0.251 4.221 4.470 0.003 0.000 0.319 198 S C 0.268 174.871 174.600 0.006 0.000 1.209 198 S CA 1.795 59.996 58.200 0.001 0.000 0.934 198 S CB -1.044 62.155 63.200 -0.003 0.000 0.999 198 S HN 1.293 nan 8.310 nan 0.000 0.582 199 D N 0.942 121.353 120.400 0.018 0.000 2.997 199 D HA 0.257 4.899 4.640 0.003 0.000 0.362 199 D C -0.629 175.699 176.300 0.047 0.000 1.298 199 D CA -0.145 53.871 54.000 0.027 0.000 0.756 199 D CB 0.407 41.225 40.800 0.029 0.000 1.216 199 D HN 0.407 nan 8.370 nan 0.000 0.496 200 E N 0.827 121.059 120.200 0.053 0.000 2.518 200 E HA 0.196 4.548 4.350 0.003 0.000 0.240 200 E C -0.517 176.156 176.600 0.122 0.000 0.996 200 E CA -0.327 56.129 56.400 0.094 0.000 0.768 200 E CB 1.315 31.076 29.700 0.101 0.000 1.329 200 E HN 0.125 nan 8.360 nan 0.000 0.408 201 D N 0.555 121.008 120.400 0.088 0.000 2.407 201 D HA 0.078 4.720 4.640 0.003 0.000 0.208 201 D C 0.282 176.646 176.300 0.105 0.000 1.083 201 D CA 0.168 54.204 54.000 0.061 0.000 0.844 201 D CB 0.456 41.240 40.800 -0.027 0.000 0.967 201 D HN 0.251 nan 8.370 nan 0.000 0.506 202 c N 0.363 119.006 118.600 0.072 0.000 2.349 202 c HA 0.668 5.240 4.570 0.003 0.000 0.361 202 c C 0.297 174.458 174.090 0.119 0.000 1.189 202 c CA -0.662 55.637 56.329 -0.050 0.000 2.155 202 c CB 2.115 44.506 42.510 -0.199 0.000 2.336 202 c HN -0.097 nan 8.230 nan 0.000 0.540 203 V N 2.226 122.154 119.914 0.023 0.000 2.604 203 V HA 0.576 4.698 4.120 0.003 0.000 0.305 203 V C -0.718 175.302 176.094 -0.123 0.000 1.043 203 V CA -0.458 61.808 62.300 -0.056 0.000 0.888 203 V CB 1.640 33.297 31.823 -0.276 0.000 0.995 203 V HN 0.621 nan 8.190 nan 0.000 0.429 204 L N 4.681 125.785 121.223 -0.197 0.000 2.356 204 L HA 0.649 4.991 4.340 0.003 0.000 0.277 204 L C -0.780 175.917 176.870 -0.288 0.000 0.996 204 L CA -0.390 54.255 54.840 -0.325 0.000 0.822 204 L CB 1.639 43.425 42.059 -0.455 0.000 1.256 204 L HN 0.657 nan 8.230 nan 0.000 0.413 205 L N 5.565 126.601 121.223 -0.311 0.000 2.281 205 L HA 0.471 4.813 4.340 0.003 0.000 0.285 205 L C -0.809 175.985 176.870 -0.126 0.000 1.074 205 L CA 0.275 54.984 54.840 -0.218 0.000 0.817 205 L CB 0.462 42.381 42.059 -0.233 0.000 1.168 205 L HN 0.581 nan 8.230 nan 0.000 0.434 206 L N 4.760 125.962 121.223 -0.035 0.000 2.431 206 L HA 0.384 4.726 4.340 0.003 0.000 0.260 206 L C 1.391 178.248 176.870 -0.023 0.000 1.098 206 L CA -0.774 54.044 54.840 -0.037 0.000 0.800 206 L CB 0.573 42.628 42.059 -0.007 0.000 1.210 206 L HN 0.622 nan 8.230 nan 0.000 0.465 207 K N 0.911 121.295 120.400 -0.026 0.000 2.211 207 K HA -0.160 4.162 4.320 0.003 0.000 0.204 207 K C 1.219 177.813 176.600 -0.011 0.000 1.047 207 K CA 1.491 57.765 56.287 -0.022 0.000 0.935 207 K CB -0.237 32.251 32.500 -0.020 0.000 0.728 207 K HN 0.618 nan 8.250 nan 0.000 0.452 208 N N -0.400 118.299 118.700 -0.002 0.000 2.322 208 N HA -0.001 4.741 4.740 0.003 0.000 0.194 208 N C 1.018 176.535 175.510 0.011 0.000 1.126 208 N CA 0.964 54.014 53.050 0.001 0.000 0.845 208 N CB 0.782 39.268 38.487 -0.002 0.000 0.976 208 N HN 0.262 nan 8.380 nan 0.000 0.475 209 G N -0.219 108.599 108.800 0.030 0.000 2.241 209 G HA2 -0.294 3.668 3.960 0.003 0.000 0.244 209 G HA3 -0.294 3.668 3.960 0.003 0.000 0.244 209 G C -0.059 174.917 174.900 0.126 0.000 0.998 209 G CA 0.137 45.280 45.100 0.072 0.000 0.621 209 G HN 0.490 nan 8.290 nan 0.000 0.519 210 Q N -0.725 119.114 119.800 0.065 0.000 2.443 210 Q HA 0.447 4.789 4.340 0.003 0.000 0.232 210 Q C -0.165 175.980 176.000 0.243 0.000 1.026 210 Q CA -0.063 55.757 55.803 0.028 0.000 0.924 210 Q CB 0.615 29.349 28.738 -0.005 0.000 1.256 210 Q HN 0.391 nan 8.270 nan 0.000 0.519 211 W N 0.600 121.811 121.300 -0.147 0.000 2.719 211 W HA 0.468 5.129 4.660 0.002 0.000 0.352 211 W C -0.189 176.359 176.519 0.049 0.000 1.085 211 W CA -0.855 56.383 57.345 -0.178 0.000 1.187 211 W CB 0.720 29.848 29.460 -0.553 0.000 1.417 211 W HN 0.551 nan 8.180 nan 0.000 0.557 212 N N 1.426 120.303 118.700 0.295 0.000 2.369 212 N HA 0.129 4.871 4.740 0.003 0.000 0.287 212 N C -1.610 174.041 175.510 0.235 0.000 1.067 212 N CA -0.465 52.738 53.050 0.255 0.000 0.888 212 N CB 1.323 39.865 38.487 0.091 0.000 1.616 212 N HN 0.363 nan 8.380 nan 0.000 0.482 213 D N 1.979 122.532 120.400 0.256 0.000 2.308 213 D HA 0.337 4.979 4.640 0.003 0.000 0.251 213 D C -0.404 175.972 176.300 0.127 0.000 1.127 213 D CA -0.166 53.961 54.000 0.211 0.000 0.876 213 D CB 1.450 42.383 40.800 0.222 0.000 1.176 213 D HN 0.144 nan 8.370 nan 0.000 0.446 214 V N 2.197 122.185 119.914 0.123 0.000 3.102 214 V HA 0.447 4.569 4.120 0.003 0.000 0.312 214 V C -2.553 173.638 176.094 0.162 0.000 1.135 214 V CA -2.432 59.934 62.300 0.111 0.000 1.022 214 V CB 2.609 34.452 31.823 0.034 0.000 1.056 214 V HN 0.491 nan 8.190 nan 0.000 0.436 215 P HA 0.190 nan 4.420 nan 0.000 0.271 215 P C 0.289 177.728 177.300 0.231 0.000 1.216 215 P CA -0.036 63.157 63.100 0.154 0.000 0.771 215 P CB 0.518 32.295 31.700 0.129 0.000 0.864 216 c N 1.200 119.885 118.600 0.142 0.000 2.419 216 c HA -0.100 4.471 4.570 0.003 0.000 0.283 216 c C 2.261 176.454 174.090 0.171 0.000 1.373 216 c CA 1.624 58.010 56.329 0.095 0.000 1.781 216 c CB -1.713 40.787 42.510 -0.017 0.000 1.886 216 c HN 0.618 nan 8.230 nan 0.000 0.520 217 S N 0.435 116.235 115.700 0.166 0.000 2.607 217 S HA -0.025 4.447 4.470 0.003 0.000 0.224 217 S C 0.730 175.440 174.600 0.183 0.000 0.969 217 S CA 0.585 58.872 58.200 0.145 0.000 0.927 217 S CB -0.906 62.350 63.200 0.094 0.000 0.772 217 S HN 0.773 nan 8.310 nan 0.000 0.533 218 T N 0.183 114.913 114.554 0.293 0.000 2.849 218 T HA 0.505 4.857 4.350 0.003 0.000 0.284 218 T C -0.103 174.740 174.700 0.239 0.000 1.004 218 T CA -0.660 61.565 62.100 0.209 0.000 1.021 218 T CB 1.091 70.097 68.868 0.230 0.000 1.013 218 T HN 0.039 nan 8.240 nan 0.000 0.527 219 S N 1.810 117.444 115.700 -0.110 0.000 2.429 219 S HA 0.488 4.960 4.470 0.003 0.000 0.302 219 S C -0.597 173.702 174.600 -0.503 0.000 1.115 219 S CA -0.769 57.383 58.200 -0.079 0.000 1.095 219 S CB 0.106 63.267 63.200 -0.065 0.000 0.987 219 S HN 0.722 nan 8.310 nan 0.000 0.474 220 H N 0.680 119.817 119.070 0.111 0.000 2.960 220 H HA 0.361 4.918 4.556 0.002 0.000 0.338 220 H C -0.657 174.698 175.328 0.045 0.000 1.261 220 H CA -0.912 55.055 56.048 -0.134 0.000 1.136 220 H CB 1.034 30.353 29.762 -0.738 0.000 1.875 220 H HN 0.409 nan 8.280 nan 0.000 0.550 221 L N 1.590 122.886 121.223 0.122 0.000 2.499 221 L HA 0.248 4.590 4.340 0.003 0.000 0.273 221 L C 0.221 177.176 176.870 0.143 0.000 1.195 221 L CA 0.033 54.929 54.840 0.094 0.000 0.882 221 L CB -0.044 42.035 42.059 0.034 0.000 1.133 221 L HN 0.694 nan 8.230 nan 0.000 0.483 222 A N 5.563 128.451 122.820 0.113 0.000 2.320 222 A HA 0.621 4.943 4.320 0.003 0.000 0.287 222 A C -0.775 176.844 177.584 0.058 0.000 1.181 222 A CA -0.414 51.683 52.037 0.100 0.000 0.831 222 A CB 0.388 19.421 19.000 0.055 0.000 1.102 222 A HN 0.555 nan 8.150 nan 0.000 0.513 223 V N 2.426 122.380 119.914 0.068 0.000 2.623 223 V HA 0.371 4.492 4.120 0.003 0.000 0.304 223 V C -0.497 175.648 176.094 0.085 0.000 1.054 223 V CA -0.573 61.766 62.300 0.065 0.000 0.882 223 V CB 1.430 33.278 31.823 0.041 0.000 1.002 223 V HN 1.048 nan 8.190 nan 0.000 0.424 224 c N 3.498 122.165 118.600 0.113 0.000 2.561 224 c HA 0.678 5.250 4.570 0.003 0.000 0.319 224 c C 0.022 174.215 174.090 0.171 0.000 1.198 224 c CA -0.984 55.373 56.329 0.047 0.000 1.665 224 c CB 1.355 43.769 42.510 -0.160 0.000 2.258 224 c HN 0.987 nan 8.230 nan 0.000 0.493 225 E N 1.273 121.515 120.200 0.070 0.000 2.156 225 E HA 0.614 4.966 4.350 0.003 0.000 0.279 225 E C -1.522 175.040 176.600 -0.062 0.000 0.965 225 E CA -0.236 56.175 56.400 0.018 0.000 0.789 225 E CB 0.819 30.496 29.700 -0.039 0.000 1.098 225 E HN 0.454 nan 8.360 nan 0.000 0.397 226 F N 3.068 122.984 119.950 -0.057 0.000 2.425 226 F HA 0.352 4.881 4.527 0.003 0.000 0.331 226 F C -1.962 173.852 175.800 0.022 0.000 1.085 226 F CA -2.809 55.209 58.000 0.030 0.000 1.028 226 F CB 1.430 40.500 39.000 0.116 0.000 1.177 226 F HN 0.356 nan 8.300 nan 0.000 0.487 227 P HA 0.263 nan 4.420 nan 0.000 0.276 227 P C -0.623 176.740 177.300 0.105 0.000 1.235 227 P CA 0.204 63.360 63.100 0.093 0.000 0.772 227 P CB 1.804 33.539 31.700 0.060 0.000 0.871 228 I N 0.000 120.595 120.570 0.042 0.000 2.984 228 I HA 0.000 4.172 4.170 0.003 0.000 0.288 228 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 228 I CB 0.000 37.938 38.000 -0.103 0.000 1.214 228 I HN 0.000 nan 8.210 nan 0.000 0.494